
                    DL_POLY Version 2.20

                              Running on   32 nodes


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 ***************     DL_POLY BENCHMARK 7: GRAMICIDIN A JULY 1996 WITH TIP3P WATER SOLVATING               ***************
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 SIMULATION CONTROL PARAMETERS


 simulation temperature           3.0000E+02

 selected number of timesteps         5000

 equilibration period                 2000

 simulation timestep              1.0000E-03

 real space cut off               1.2000E+01

 real space cut off (vdw)         8.0000E+00

 border width of Verlet shell     1.0000E+00

 force capping :                  1.0000E+03 kT/A

 tolerance for SHAKE              1.0000E-06

 temperature scaling on
 temperature scaling interval            5


 Electrostatics : Coulombic potential

 data printing interval                 10

 statistics file interval               10

 equilibration included in overall averages

 user allocated job time (h)      2.0000

 job closure time        (s)     100.000


SYSTEM SPECIFICATION

 energy units=kcal/ mol 

 neutral group implementation in use


 number of molecular types               2

 molecular species type                  1


 name of species:             Gramicidin A                            

 number of molecules                     1

 number of atoms/sites                 354


 atomic characteristics:

                      site     name          mass        charge    repeat    freeze   chg grp
                         1     O           16.00000    -0.50000         1         0         1
                         2     CS          12.01000     0.50000         1         0         1
                         3     N           14.01000    -0.57000         1         0         2
                         4     H            1.00800     0.37000         1         0         2
                         5     CH          13.02000     0.20000         1         0         2
                         6     CZ          14.03000     0.00000         1         0         2
                         7     C3          15.03000     0.00000         1         0         2
                         8     C3          15.03000     0.00000         1         0         2
                         9     C           12.01000     0.50000         1         0         2
                        10     O           16.00000    -0.50000         1         0         2
                        11     N           14.01000    -0.57000         1         0         3
                        12     H            1.00800     0.37000         1         0         3
                        13     CQ          12.01000     0.20000         1         0         3
                        14     C           12.01000     0.50000         1         0         3
                        15     O           16.00000    -0.50000         1         0         3
                        16     N           14.01000    -0.57000         1         0         4
                        17     H            1.00800     0.37000         1         0         4
                        18     CH          13.02000     0.20000         1         0         4
                        19     C3          15.03000     0.00000         1         0         4
                        20     C           12.01000     0.50000         1         0         4
                        21     O           16.00000    -0.50000         1         0         4
                        22     N           14.01000    -0.57000         1         0         5
                        23     H            1.00800     0.37000         1         0         5
                        24     CH          13.02000     0.20000         1         0         5
                        25     C2          14.03000     0.00000         1         0         5
                        26     CZ          14.03000     0.00000         1         0         5
                        27     C3          15.03000     0.00000         1         0         5
                        28     C3          15.03000     0.00000         1         0         5
                        29     C           12.01000     0.50000         1         0         5
                        30     O           16.00000    -0.50000         1         0         5
                        31     N           14.01000    -0.57000         1         0         6
                        32     H            1.00800     0.37000         1         0         6
                        33     CH          13.02000     0.20000         1         0         6
                        34     C3          15.03000     0.00000         1         0         6
                        35     C           12.01000     0.50000         1         0         6
                        36     O           16.00000    -0.50000         1         0         6
                        37     N           14.01000    -0.57000         1         0         7
                        38     H            1.00800     0.37000         1         0         7
                        39     CH          13.02000     0.20000         1         0         7
                        40     CZ          14.03000     0.00000         1         0         7
                        41     C3          15.03000     0.00000         1         0         7
                        42     C3          15.03000     0.00000         1         0         7
                        43     C           12.01000     0.50000         1         0         7
                        44     O           16.00000    -0.50000         1         0         7
                        45     N           14.01000    -0.57000         1         0         8
                        46     H            1.00800     0.37000         1         0         8
                        47     CH          13.02000     0.20000         1         0         8
                        48     CZ          14.03000     0.00000         1         0         8
                        49     C3          15.03000     0.00000         1         0         8
                        50     C3          15.03000     0.00000         1         0         8
                        51     C           12.01000     0.50000         1         0         8
                        52     O           16.00000    -0.50000         1         0         8
                        53     N           14.01000    -0.57000         1         0         9
                        54     H            1.00800     0.37000         1         0         9
                        55     CH          13.02000     0.20000         1         0         9
                        56     CZ          14.03000     0.00000         1         0         9
                        57     C3          15.03000     0.00000         1         0         9
                        58     C3          15.03000     0.00000         1         0         9
                        59     C           12.01000     0.50000         1         0         9
                        60     O           16.00000    -0.50000         1         0         9
                        61     N           14.01000    -0.57000         1         0        10
                        62     H            1.00800     0.37000         1         0        10
                        63     CH          13.02000     0.20000         1         0        10
                        64     C2          14.03000     0.11500         1         0        10
                        65     CK          12.01000    -0.17000         1         0        10
                        66     CK          12.01000     0.01500         1         0        10
                        67     HK           1.00800     0.11500         1         0        10
                        68     NA          14.01000    -0.57000         1         0        10
                        69     H            1.00800     0.42000         1         0        10
                        70     CN          12.01000     0.13000         1         0        10
                        71     CK          12.01000    -0.11500         1         0        10
                        72     HK           1.00800     0.11500         1         0        10
                        73     CK          12.01000    -0.11500         1         0        10
                        74     HK           1.00800     0.11500         1         0        10
                        75     CK          12.01000    -0.11500         1         0        10
                        76     HK           1.00800     0.11500         1         0        10
                        77     CK          12.01000    -0.11500         1         0        10
                        78     HK           1.00800     0.11500         1         0        10
                        79     CB          12.01000    -0.05500         1         0        10
                        80     C           12.01000     0.50000         1         0        10
                        81     O           16.00000    -0.50000         1         0        10
                        82     N           14.01000    -0.57000         1         0        11
                        83     H            1.00800     0.37000         1         0        11
                        84     CH          13.02000     0.20000         1         0        11
                        85     C2          14.03000     0.00000         1         0        11
                        86     CZ          14.03000     0.00000         1         0        11
                        87     C3          15.03000     0.00000         1         0        11
                        88     C3          15.03000     0.00000         1         0        11
                        89     C           12.01000     0.50000         1         0        11
                        90     O           16.00000    -0.50000         1         0        11
                        91     N           14.01000    -0.57000         1         0        12
                        92     H            1.00800     0.37000         1         0        12
                        93     CH          13.02000     0.20000         1         0        12
                        94     C2          14.03000     0.11500         1         0        12
                        95     CK          12.01000    -0.17000         1         0        12
                        96     CK          12.01000     0.01500         1         0        12
                        97     HK           1.00800     0.11500         1         0        12
                        98     NA          14.01000    -0.57000         1         0        12
                        99     H            1.00800     0.42000         1         0        12
                       100     CN          12.01000     0.13000         1         0        12
                       101     CK          12.01000    -0.11500         1         0        12
                       102     HK           1.00800     0.11500         1         0        12
                       103     CK          12.01000    -0.11500         1         0        12
                       104     HK           1.00800     0.11500         1         0        12
                       105     CK          12.01000    -0.11500         1         0        12
                       106     HK           1.00800     0.11500         1         0        12
                       107     CK          12.01000    -0.11500         1         0        12
                       108     HK           1.00800     0.11500         1         0        12
                       109     CB          12.01000    -0.05500         1         0        12
                       110     C           12.01000     0.50000         1         0        12
                       111     O           16.00000    -0.50000         1         0        12
                       112     N           14.01000    -0.57000         1         0        13
                       113     H            1.00800     0.37000         1         0        13
                       114     CH          13.02000     0.20000         1         0        13
                       115     C2          14.03000     0.00000         1         0        13
                       116     CZ          14.03000     0.00000         1         0        13
                       117     C3          15.03000     0.00000         1         0        13
                       118     C3          15.03000     0.00000         1         0        13
                       119     C           12.01000     0.50000         1         0        13
                       120     O           16.00000    -0.50000         1         0        13
                       121     N           14.01000    -0.57000         1         0        14
                       122     H            1.00800     0.37000         1         0        14
                       123     CH          13.02000     0.20000         1         0        14
                       124     C2          14.03000     0.11500         1         0        14
                       125     CK          12.01000    -0.17000         1         0        14
                       126     CK          12.01000     0.01500         1         0        14
                       127     HK           1.00800     0.11500         1         0        14
                       128     NA          14.01000    -0.57000         1         0        14
                       129     H            1.00800     0.42000         1         0        14
                       130     CN          12.01000     0.13000         1         0        14
                       131     CK          12.01000    -0.11500         1         0        14
                       132     HK           1.00800     0.11500         1         0        14
                       133     CK          12.01000    -0.11500         1         0        14
                       134     HK           1.00800     0.11500         1         0        14
                       135     CK          12.01000    -0.11500         1         0        14
                       136     HK           1.00800     0.11500         1         0        14
                       137     CK          12.01000    -0.11500         1         0        14
                       138     HK           1.00800     0.11500         1         0        14
                       139     CB          12.01000    -0.05500         1         0        14
                       140     C           12.01000     0.50000         1         0        14
                       141     O           16.00000    -0.50000         1         0        14
                       142     N           14.01000    -0.57000         1         0        15
                       143     H            1.00800     0.37000         1         0        15
                       144     CH          13.02000     0.20000         1         0        15
                       145     C2          14.03000     0.00000         1         0        15
                       146     CZ          14.03000     0.00000         1         0        15
                       147     C3          15.03000     0.00000         1         0        15
                       148     C3          15.03000     0.00000         1         0        15
                       149     C           12.01000     0.50000         1         0        15
                       150     O           16.00000    -0.50000         1         0        15
                       151     N           14.01000    -0.57000         1         0        16
                       152     H            1.00800     0.37000         1         0        16
                       153     CH          13.02000     0.20000         1         0        16
                       154     C2          14.03000     0.11500         1         0        16
                       155     CK          12.01000    -0.17000         1         0        16
                       156     CK          12.01000     0.01500         1         0        16
                       157     HK           1.00800     0.11500         1         0        16
                       158     NA          14.01000    -0.57000         1         0        16
                       159     H            1.00800     0.42000         1         0        16
                       160     CN          12.01000     0.13000         1         0        16
                       161     CK          12.01000    -0.11500         1         0        16
                       162     HK           1.00800     0.11500         1         0        16
                       163     CK          12.01000    -0.11500         1         0        16
                       164     HK           1.00800     0.11500         1         0        16
                       165     CK          12.01000    -0.11500         1         0        16
                       166     HK           1.00800     0.11500         1         0        16
                       167     CK          12.01000    -0.11500         1         0        16
                       168     HK           1.00800     0.11500         1         0        16
                       169     CB          12.01000    -0.05500         1         0        16
                       170     C           12.01000     0.50000         1         0        16
                       171     O           16.00000    -0.50000         1         0        16
                       172     N           14.01000    -0.57000         1         0        17
                       173     H            1.00800     0.37000         1         0        17
                       174     C2          14.03000     0.20000         1         0        17
                       175     C2          14.03000     0.26500         1         0        17
                       176     OH          16.00000    -0.70000         1         0        17
                       177     HO           1.00800     0.43500         1         0        17
                       178     O           16.00000    -0.50000         1         0        18
                       179     CS          12.01000     0.50000         1         0        18
                       180     N           14.01000    -0.57000         1         0        19
                       181     H            1.00800     0.37000         1         0        19
                       182     CH          13.02000     0.20000         1         0        19
                       183     CZ          14.03000     0.00000         1         0        19
                       184     C3          15.03000     0.00000         1         0        19
                       185     C3          15.03000     0.00000         1         0        19
                       186     C           12.01000     0.50000         1         0        19
                       187     O           16.00000    -0.50000         1         0        19
                       188     N           14.01000    -0.57000         1         0        20
                       189     H            1.00800     0.37000         1         0        20
                       190     CQ          12.01000     0.20000         1         0        20
                       191     C           12.01000     0.50000         1         0        20
                       192     O           16.00000    -0.50000         1         0        20
                       193     N           14.01000    -0.57000         1         0        21
                       194     H            1.00800     0.37000         1         0        21
                       195     CH          13.02000     0.20000         1         0        21
                       196     C3          15.03000     0.00000         1         0        21
                       197     C           12.01000     0.50000         1         0        21
                       198     O           16.00000    -0.50000         1         0        21
                       199     N           14.01000    -0.57000         1         0        22
                       200     H            1.00800     0.37000         1         0        22
                       201     CH          13.02000     0.20000         1         0        22
                       202     C2          14.03000     0.00000         1         0        22
                       203     CZ          14.03000     0.00000         1         0        22
                       204     C3          15.03000     0.00000         1         0        22
                       205     C3          15.03000     0.00000         1         0        22
                       206     C           12.01000     0.50000         1         0        22
                       207     O           16.00000    -0.50000         1         0        22
                       208     N           14.01000    -0.57000         1         0        23
                       209     H            1.00800     0.37000         1         0        23
                       210     CH          13.02000     0.20000         1         0        23
                       211     C3          15.03000     0.00000         1         0        23
                       212     C           12.01000     0.50000         1         0        23
                       213     O           16.00000    -0.50000         1         0        23
                       214     N           14.01000    -0.57000         1         0        24
                       215     H            1.00800     0.37000         1         0        24
                       216     CH          13.02000     0.20000         1         0        24
                       217     CZ          14.03000     0.00000         1         0        24
                       218     C3          15.03000     0.00000         1         0        24
                       219     C3          15.03000     0.00000         1         0        24
                       220     C           12.01000     0.50000         1         0        24
                       221     O           16.00000    -0.50000         1         0        24
                       222     N           14.01000    -0.57000         1         0        25
                       223     H            1.00800     0.37000         1         0        25
                       224     CH          13.02000     0.20000         1         0        25
                       225     CZ          14.03000     0.00000         1         0        25
                       226     C3          15.03000     0.00000         1         0        25
                       227     C3          15.03000     0.00000         1         0        25
                       228     C           12.01000     0.50000         1         0        25
                       229     O           16.00000    -0.50000         1         0        25
                       230     N           14.01000    -0.57000         1         0        26
                       231     H            1.00800     0.37000         1         0        26
                       232     CH          13.02000     0.20000         1         0        26
                       233     CZ          14.03000     0.00000         1         0        26
                       234     C3          15.03000     0.00000         1         0        26
                       235     C3          15.03000     0.00000         1         0        26
                       236     C           12.01000     0.50000         1         0        26
                       237     O           16.00000    -0.50000         1         0        26
                       238     N           14.01000    -0.57000         1         0        27
                       239     H            1.00800     0.37000         1         0        27
                       240     CH          13.02000     0.20000         1         0        27
                       241     C2          14.03000     0.11500         1         0        27
                       242     CK          12.01000    -0.17000         1         0        27
                       243     CK          12.01000     0.01500         1         0        27
                       244     HK           1.00800     0.11500         1         0        27
                       245     NA          14.01000    -0.57000         1         0        27
                       246     H            1.00800     0.42000         1         0        27
                       247     CN          12.01000     0.13000         1         0        27
                       248     CK          12.01000    -0.11500         1         0        27
                       249     HK           1.00800     0.11500         1         0        27
                       250     CK          12.01000    -0.11500         1         0        27
                       251     HK           1.00800     0.11500         1         0        27
                       252     CK          12.01000    -0.11500         1         0        27
                       253     HK           1.00800     0.11500         1         0        27
                       254     CK          12.01000    -0.11500         1         0        27
                       255     HK           1.00800     0.11500         1         0        27
                       256     CB          12.01000    -0.05500         1         0        27
                       257     C           12.01000     0.50000         1         0        27
                       258     O           16.00000    -0.50000         1         0        27
                       259     N           14.01000    -0.57000         1         0        28
                       260     H            1.00800     0.37000         1         0        28
                       261     CH          13.02000     0.20000         1         0        28
                       262     C2          14.03000     0.00000         1         0        28
                       263     CZ          14.03000     0.00000         1         0        28
                       264     C3          15.03000     0.00000         1         0        28
                       265     C3          15.03000     0.00000         1         0        28
                       266     C           12.01000     0.50000         1         0        28
                       267     O           16.00000    -0.50000         1         0        28
                       268     N           14.01000    -0.57000         1         0        29
                       269     H            1.00800     0.37000         1         0        29
                       270     CH          13.02000     0.20000         1         0        29
                       271     C2          14.03000     0.11500         1         0        29
                       272     CK          12.01000    -0.17000         1         0        29
                       273     CK          12.01000     0.01500         1         0        29
                       274     HK           1.00800     0.11500         1         0        29
                       275     NA          14.01000    -0.57000         1         0        29
                       276     H            1.00800     0.42000         1         0        29
                       277     CN          12.01000     0.13000         1         0        29
                       278     CK          12.01000    -0.11500         1         0        29
                       279     HK           1.00800     0.11500         1         0        29
                       280     CK          12.01000    -0.11500         1         0        29
                       281     HK           1.00800     0.11500         1         0        29
                       282     CK          12.01000    -0.11500         1         0        29
                       283     HK           1.00800     0.11500         1         0        29
                       284     CK          12.01000    -0.11500         1         0        29
                       285     HK           1.00800     0.11500         1         0        29
                       286     CB          12.01000    -0.05500         1         0        29
                       287     C           12.01000     0.50000         1         0        29
                       288     O           16.00000    -0.50000         1         0        29
                       289     N           14.01000    -0.57000         1         0        30
                       290     H            1.00800     0.37000         1         0        30
                       291     CH          13.02000     0.20000         1         0        30
                       292     C2          14.03000     0.00000         1         0        30
                       293     CZ          14.03000     0.00000         1         0        30
                       294     C3          15.03000     0.00000         1         0        30
                       295     C3          15.03000     0.00000         1         0        30
                       296     C           12.01000     0.50000         1         0        30
                       297     O           16.00000    -0.50000         1         0        30
                       298     N           14.01000    -0.57000         1         0        31
                       299     H            1.00800     0.37000         1         0        31
                       300     CH          13.02000     0.20000         1         0        31
                       301     C2          14.03000     0.11500         1         0        31
                       302     CK          12.01000    -0.17000         1         0        31
                       303     CK          12.01000     0.01500         1         0        31
                       304     HK           1.00800     0.11500         1         0        31
                       305     NA          14.01000    -0.57000         1         0        31
                       306     H            1.00800     0.42000         1         0        31
                       307     CN          12.01000     0.13000         1         0        31
                       308     CK          12.01000    -0.11500         1         0        31
                       309     HK           1.00800     0.11500         1         0        31
                       310     CK          12.01000    -0.11500         1         0        31
                       311     HK           1.00800     0.11500         1         0        31
                       312     CK          12.01000    -0.11500         1         0        31
                       313     HK           1.00800     0.11500         1         0        31
                       314     CK          12.01000    -0.11500         1         0        31
                       315     HK           1.00800     0.11500         1         0        31
                       316     CB          12.01000    -0.05500         1         0        31
                       317     C           12.01000     0.50000         1         0        31
                       318     O           16.00000    -0.50000         1         0        31
                       319     N           14.01000    -0.57000         1         0        32
                       320     H            1.00800     0.37000         1         0        32
                       321     CH          13.02000     0.20000         1         0        32
                       322     C2          14.03000     0.00000         1         0        32
                       323     CZ          14.03000     0.00000         1         0        32
                       324     C3          15.03000     0.00000         1         0        32
                       325     C3          15.03000     0.00000         1         0        32
                       326     C           12.01000     0.50000         1         0        32
                       327     O           16.00000    -0.50000         1         0        32
                       328     N           14.01000    -0.57000         1         0        33
                       329     H            1.00800     0.37000         1         0        33
                       330     CH          13.02000     0.20000         1         0        33
                       331     C2          14.03000     0.11500         1         0        33
                       332     CK          12.01000    -0.17000         1         0        33
                       333     CK          12.01000     0.01500         1         0        33
                       334     HK           1.00800     0.11500         1         0        33
                       335     NA          14.01000    -0.57000         1         0        33
                       336     H            1.00800     0.42000         1         0        33
                       337     CN          12.01000     0.13000         1         0        33
                       338     CK          12.01000    -0.11500         1         0        33
                       339     HK           1.00800     0.11500         1         0        33
                       340     CK          12.01000    -0.11500         1         0        33
                       341     HK           1.00800     0.11500         1         0        33
                       342     CK          12.01000    -0.11500         1         0        33
                       343     HK           1.00800     0.11500         1         0        33
                       344     CK          12.01000    -0.11500         1         0        33
                       345     HK           1.00800     0.11500         1         0        33
                       346     CB          12.01000    -0.05500         1         0        33
                       347     C           12.01000     0.50000         1         0        33
                       348     O           16.00000    -0.50000         1         0        33
                       349     N           14.01000    -0.57000         1         0        34
                       350     H            1.00800     0.37000         1         0        34
                       351     C2          14.03000     0.20000         1         0        34
                       352     C2          14.03000     0.26500         1         0        34
                       353     OH          16.00000    -0.70000         1         0        34
                       354     HO           1.00800     0.43500         1         0        34

 number of dihedral angles             960


 dihedral angle details:

                            key     index     index     index     index     f-const       angle        trig    1-4 elec     1-4 vdw

                           cos          1         2         3         4  1.7020E+00    0.000000    1.000000    0.500000    0.125000
                           cos          2         5         3         4  1.0000E+00  180.000000    2.000000    0.000000    0.000000
                           cos          1         2         3         4  4.9700E+00  180.000000    2.000000    0.000000    0.000000
                           cos          1         2         3         5  1.7020E+00  180.000000    1.000000    0.500000    0.125000
                           cos          1         2         3         5  4.9700E+00  180.000000    2.000000    0.000000    0.000000
                           cos          6         5         3         9  1.4000E+01  180.000000    3.000000    0.000000    0.000000
                           cos          2         3         5         6  0.0000E+00    0.000000    3.000000    0.500000    0.125000
                           cos          2         3         5         9  0.0000E+00    0.000000    3.000000    0.500000    0.125000
                           cos          4         3         5         6  0.0000E+00    0.000000    3.000000    0.500000    0.125000
                           cos          4         3         5         9  0.0000E+00    0.000000    3.000000    0.500000    0.125000
                           cos          7         6         5         8  1.4000E+01  180.000000    3.000000    0.000000    0.000000
                           cos          7         6         5         9  5.0000E-01    0.000000    3.000000    0.500000    0.125000
                           cos          8         6         5         9  5.0000E-01    0.000000    3.000000    0.500000    0.125000
                           cos          3         5         6         7  5.0000E-01    0.000000    3.000000    0.500000    0.125000
                           cos          3         5         6         8  5.0000E-01    0.000000    3.000000    0.500000    0.125000
                           cos          3         5         9        10  1.0000E-01  180.000000    3.000000    0.500000    0.125000
                           cos          5        11         9        10  1.0500E+01  180.000000    2.000000    0.000000    0.000000
                           cos          6         5         9        10  1.0000E-01  180.000000    3.000000    0.500000    0.125000
                           cos          3         5         9        11  0.0000E+00    0.000000    2.000000    0.500000    0.125000
                           cos          6         5         9        11  0.0000E+00    0.000000    2.000000    0.500000    0.125000
                           cos          5         9        11        12  2.5000E+00  180.000000    2.000000    0.500000    0.125000
                           cos          5         9        11        13  2.5000E+00  180.000000    2.000000    0.500000    0.125000
                           cos         10         9        11        12  2.5000E+00  180.000000    2.000000    0.500000    0.125000
                           cos         10         9        11        12  6.5000E-01    0.000000    1.000000    0.000000    0.000000
                           cos         10         9        11        13  2.5000E+00  180.000000    2.000000    0.500000    0.125000
                           cos          9        13        11        12  1.0000E+00  180.000000    2.000000    0.000000    0.000000
                           cos          9        11        13        14  0.0000E+00    0.000000    3.000000    0.500000    0.125000
                           cos         12        11        13        14  0.0000E+00    0.000000    3.000000    0.500000    0.125000
                           cos         11        13        14        15  2.0000E-01  180.000000    3.000000    0.500000    0.125000
                           cos         13        16        14        15  1.0500E+01  180.000000    2.000000    0.000000    0.000000
                           cos         11        13        14        16  0.0000E+00  180.000000    3.000000    0.500000    0.125000
                           cos         13        14        16        17  2.5000E+00  180.000000    2.000000    0.500000    0.125000
                           cos         13        14        16        18  2.5000E+00  180.000000    2.000000    0.500000    0.125000
                           cos         15        14        16        17  2.5000E+00  180.000000    2.000000    0.500000    0.125000
                           cos         15        14        16        17  6.5000E-01    0.000000    1.000000    0.000000    0.000000
                           cos         15        14        16        18  2.5000E+00  180.000000    2.000000    0.500000    0.125000
                           cos         14        18        16        17  1.0000E+00  180.000000    2.000000    0.000000    0.000000
                           cos         19        18        16        20  1.4000E+01  180.000000    3.000000    0.000000    0.000000
                           cos         14        16        18        19  0.0000E+00    0.000000    3.000000    0.500000    0.125000
                           cos         14        16        18        20  0.0000E+00    0.000000    3.000000    0.500000    0.125000
                           cos         17        16        18        19  0.0000E+00    0.000000    3.000000    0.500000    0.125000
                           cos         17        16        18        20  0.0000E+00    0.000000    3.000000    0.500000    0.125000
                           cos         16        18        20        21  1.0000E-01  180.000000    3.000000    0.500000    0.125000
                           cos         18        22        20        21  1.0500E+01  180.000000    2.000000    0.000000    0.000000
                           cos         19        18        20        21  0.0000E+00    0.000000    2.000000    0.500000    0.125000
                           cos         16        18        20        22  0.0000E+00    0.000000    2.000000    0.500000    0.125000
                           cos         19        18        20        22  0.0000E+00    0.000000    2.000000    0.500000    0.125000
                           cos         18        20        22        23  2.5000E+00  180.000000    2.000000    0.500000    0.125000
                           cos         18        20        22        24  2.5000E+00  180.000000    2.000000    0.500000    0.125000
                           cos         21        20        22        23  2.5000E+00  180.000000    2.000000    0.500000    0.125000
                           cos         21        20        22        23  6.5000E-01    0.000000    1.000000    0.000000    0.000000
                           cos         21        20        22        24  2.5000E+00  180.000000    2.000000    0.500000    0.125000
                           cos         20        22        24        25  0.0000E+00    0.000000    3.000000    0.500000    0.125000
                           cos         20        22        24        29  0.0000E+00    0.000000    3.000000    0.500000    0.125000
                           cos         20        24        22        23  1.0000E+00  180.000000    2.000000    0.000000    0.000000
                           cos         22        24        25        26  1.0000E+00    0.000000    3.000000    0.500000    0.125000
                           cos         22        24        29        30  1.0000E-01  180.000000    3.000000    0.500000    0.125000
                           cos         23        22        24        25  0.0000E+00    0.000000    3.000000    0.500000    0.125000
                           cos         23        22        24        29  0.0000E+00    0.000000    3.000000    0.500000    0.125000
                           cos         24        25        26        27  1.0000E+00    0.000000    3.000000    0.500000    0.125000
                           cos         24        25        26        28  1.0000E+00    0.000000    3.000000    0.500000    0.125000
                           cos         24        31        29        30  1.0500E+01  180.000000    2.000000    0.000000    0.000000
                           cos         25        24        22        29  1.4000E+01  180.000000    3.000000    0.000000    0.000000
                           cos         25        24        29        30  1.0000E-01  180.000000    3.000000    0.500000    0.125000
                           cos         26        25        24        29  1.0000E+00    0.000000    3.000000    0.500000    0.125000
                           cos         27        26        25        28  1.4000E+01  180.000000    3.000000    0.000000    0.000000
                           cos         22        24        29        31  0.0000E+00    0.000000    2.000000    0.500000    0.125000
                           cos         25        24        29        31  0.0000E+00    0.000000    2.000000    0.500000    0.125000
                           cos         24        29        31        32  2.5000E+00  180.000000    2.000000    0.500000    0.125000
                           cos         24        29        31        33  2.5000E+00  180.000000    2.000000    0.500000    0.125000
                           cos         30        29        31        32  2.5000E+00  180.000000    2.000000    0.500000    0.125000
                           cos         30        29        31        32  6.5000E-01    0.000000    1.000000    0.000000    0.000000
                           cos         30        29        31        33  2.5000E+00  180.000000    2.000000    0.500000    0.125000
                           cos         29        31        33        34  0.0000E+00    0.000000    3.000000    0.500000    0.125000
                           cos         29        31        33        35  0.0000E+00    0.000000    3.000000    0.500000    0.125000
                           cos         29        33        31        32  1.0000E+00  180.000000    2.000000    0.000000    0.000000
                           cos         31        33        35        36  1.0000E-01  180.000000    3.000000    0.500000    0.125000
                           cos         32        31        33        34  0.0000E+00    0.000000    3.000000    0.500000    0.125000
                           cos         32        31        33        35  0.0000E+00    0.000000    3.000000    0.500000    0.125000
                           cos         33        37        35        36  1.0500E+01  180.000000    2.000000    0.000000    0.000000
                           cos         34        33        31        35  1.4000E+01  180.000000    3.000000    0.000000    0.000000
                           cos         34        33        35        36  0.0000E+00    0.000000    2.000000    0.500000    0.125000
                           cos         31        33        35        37  0.0000E+00    0.000000    2.000000    0.500000    0.125000
                           cos         34        33        35        37  0.0000E+00    0.000000    2.000000    0.500000    0.125000
                           cos         33        35        37        38  2.5000E+00  180.000000    2.000000    0.500000    0.125000
                           cos         33        35        37        39  2.5000E+00  180.000000    2.000000    0.500000    0.125000
                           cos         36        35        37        38  2.5000E+00  180.000000    2.000000    0.500000    0.125000
                           cos         36        35        37        38  6.5000E-01    0.000000    1.000000    0.000000    0.000000
                           cos         36        35        37        39  2.5000E+00  180.000000    2.000000    0.500000    0.125000
                           cos         35        37        39        40  0.0000E+00    0.000000    3.000000    0.500000    0.125000
                           cos         35        37        39        43  0.0000E+00    0.000000    3.000000    0.500000    0.125000
                           cos         35        39        37        38  1.0000E+00  180.000000    2.000000    0.000000    0.000000
                           cos         37        39        40        41  5.0000E-01    0.000000    3.000000    0.500000    0.125000
                           cos         37        39        40        42  5.0000E-01    0.000000    3.000000    0.500000    0.125000
                           cos         37        39        43        44  1.0000E-01  180.000000    3.000000    0.500000    0.125000
                           cos         38        37        39        40  0.0000E+00    0.000000    3.000000    0.500000    0.125000
                           cos         38        37        39        43  0.0000E+00    0.000000    3.000000    0.500000    0.125000
                           cos         39        45        43        44  1.0500E+01  180.000000    2.000000    0.000000    0.000000
                           cos         40        39        37        43  1.4000E+01  180.000000    3.000000    0.000000    0.000000
                           cos         40        39        43        44  1.0000E-01  180.000000    3.000000    0.500000    0.125000
                           cos         41        40        39        42  1.4000E+01  180.000000    3.000000    0.000000    0.000000
                           cos         41        40        39        43  5.0000E-01    0.000000    3.000000    0.500000    0.125000
                           cos         42        40        39        43  5.0000E-01    0.000000    3.000000    0.500000    0.125000
                           cos         37        39        43        45  0.0000E+00    0.000000    2.000000    0.500000    0.125000
                           cos         40        39        43        45  0.0000E+00    0.000000    2.000000    0.500000    0.125000
                           cos         39        43        45        46  2.5000E+00  180.000000    2.000000    0.500000    0.125000
                           cos         39        43        45        47  2.5000E+00  180.000000    2.000000    0.500000    0.125000
                           cos         44        43        45        46  2.5000E+00  180.000000    2.000000    0.500000    0.125000
                           cos         44        43        45        46  6.5000E-01    0.000000    1.000000    0.000000    0.000000
                           cos         44        43        45        47  2.5000E+00  180.000000    2.000000    0.500000    0.125000
                           cos         43        45        47        48  0.0000E+00    0.000000    3.000000    0.500000    0.125000
                           cos         43        45        47        51  0.0000E+00    0.000000    3.000000    0.500000    0.125000
                           cos         43        47        45        46  1.0000E+00  180.000000    2.000000    0.000000    0.000000
                           cos         45        47        48        49  5.0000E-01    0.000000    3.000000    0.500000    0.125000
                           cos         45        47        48        50  5.0000E-01    0.000000    3.000000    0.500000    0.125000
                           cos         45        47        51        52  1.0000E-01  180.000000    3.000000    0.500000    0.125000
                           cos         46        45        47        48  0.0000E+00    0.000000    3.000000    0.500000    0.125000
                           cos         46        45        47        51  0.0000E+00    0.000000    3.000000    0.500000    0.125000
                           cos         47        53        51        52  1.0500E+01  180.000000    2.000000    0.000000    0.000000
                           cos         48        47        45        51  1.4000E+01  180.000000    3.000000    0.000000    0.000000
                           cos         48        47        51        52  1.0000E-01  180.000000    3.000000    0.500000    0.125000
                           cos         49        48        47        50  1.4000E+01  180.000000    3.000000    0.000000    0.000000
                           cos         49        48        47        51  5.0000E-01    0.000000    3.000000    0.500000    0.125000
                           cos         50        48        47        51  5.0000E-01    0.000000    3.000000    0.500000    0.125000
                           cos         45        47        51        53  0.0000E+00    0.000000    2.000000    0.500000    0.125000
                           cos         48        47        51        53  0.0000E+00    0.000000    2.000000    0.500000    0.125000
                           cos         47        51        53        54  2.5000E+00  180.000000    2.000000    0.500000    0.125000
                           cos         47        51        53        55  2.5000E+00  180.000000    2.000000    0.500000    0.125000
                           cos         52        51        53        54  2.5000E+00  180.000000    2.000000    0.500000    0.125000
                           cos         52        51        53        54  6.5000E-01    0.000000    1.000000    0.000000    0.000000
                           cos         52        51        53        55  2.5000E+00  180.000000    2.000000    0.500000    0.125000
                           cos         51        53        55        56  0.0000E+00    0.000000    3.000000    0.500000    0.125000
                           cos         51        53        55        59  0.0000E+00    0.000000    3.000000    0.500000    0.125000
                           cos         51        55        53        54  1.0000E+00  180.000000    2.000000    0.000000    0.000000
                           cos         53        55        56        57  5.0000E-01    0.000000    3.000000    0.500000    0.125000
                           cos         53        55        56        58  5.0000E-01    0.000000    3.000000    0.500000    0.125000
                           cos         53        55        59        60  1.0000E-01  180.000000    3.000000    0.500000    0.125000
                           cos         54        53        55        56  0.0000E+00    0.000000    3.000000    0.500000    0.125000
                           cos         54        53        55        59  0.0000E+00    0.000000    3.000000    0.500000    0.125000
                           cos         55        61        59        60  1.0500E+01  180.000000    2.000000    0.000000    0.000000
                           cos         56        55        53        59  1.4000E+01  180.000000    3.000000    0.000000    0.000000
                           cos         56        55        59        60  1.0000E-01  180.000000    3.000000    0.500000    0.125000
                           cos         57        56        55        58  1.4000E+01  180.000000    3.000000    0.000000    0.000000
                           cos         57        56        55        59  5.0000E-01    0.000000    3.000000    0.500000    0.125000
                           cos         58        56        55        59  5.0000E-01    0.000000    3.000000    0.500000    0.125000
                           cos         53        55        59        61  0.0000E+00    0.000000    2.000000    0.500000    0.125000
                           cos         56        55        59        61  0.0000E+00    0.000000    2.000000    0.500000    0.125000
                           cos         55        59        61        62  2.5000E+00  180.000000    2.000000    0.500000    0.125000
                           cos         55        59        61        63  2.5000E+00  180.000000    2.000000    0.500000    0.125000
                           cos         60        59        61        62  2.5000E+00  180.000000    2.000000    0.500000    0.125000
                           cos         60        59        61        62  6.5000E-01    0.000000    1.000000    0.000000    0.000000
                           cos         60        59        61        63  2.5000E+00  180.000000    2.000000    0.500000    0.125000
                           cos         59        61        63        64  0.0000E+00    0.000000    3.000000    0.500000    0.125000
                           cos         59        61        63        80  0.0000E+00    0.000000    3.000000    0.500000    0.125000
                           cos         59        63        61        62  1.0000E+00  180.000000    2.000000    0.000000    0.000000
                           cos         61        63        64        65  1.0000E+00    0.000000    3.000000    0.500000    0.125000
                           cos         61        63        80        81  1.0000E-01  180.000000    3.000000    0.500000    0.125000
                           cos         62        61        63        64  0.0000E+00    0.000000    3.000000    0.500000    0.125000
                           cos         62        61        63        80  0.0000E+00    0.000000    3.000000    0.500000    0.125000
                           cos         63        64        65        66  0.0000E+00    0.000000    2.000000    0.500000    0.125000
                           cos         63        64        65        79  0.0000E+00    0.000000    2.000000    0.500000    0.125000
                           cos         63        82        80        81  1.0500E+01  180.000000    2.000000    0.000000    0.000000
                           cos         64        65        66        67  1.3250E+00  180.000000    2.000000    0.500000    0.125000
                           cos         64        65        66        68  1.3250E+00  180.000000    2.000000    0.500000    0.125000
                           cos         64        65        79        70  1.3250E+00  180.000000    2.000000    0.500000    0.125000
                           cos         64        65        79        77  1.3250E+00  180.000000    2.000000    0.500000    0.125000
                           cos         64        63        61        80  1.4000E+01  180.000000    3.000000    0.000000    0.000000
                           cos         64        63        80        81  1.0000E-01  180.000000    3.000000    0.500000    0.125000
                           cos         65        79        70        68  1.1000E+00  180.000000    2.000000    0.000000    0.000000
                           cos         65        66        68        69  1.4000E+00  180.000000    2.000000    0.500000    0.125000
                           cos         65        66        68        70  1.4000E+00  180.000000    2.000000    0.000000    0.000000
                           cos         65        79        70        71  1.1000E+00  180.000000    2.000000    0.500000    0.125000
                           cos         65        79        77        75  1.3250E+00  180.000000    2.000000    0.500000    0.125000
                           cos         65        79        77        78  1.3250E+00  180.000000    2.000000    0.500000    0.125000
                           cos         65        64        63        80  1.0000E+00    0.000000    3.000000    0.500000    0.125000
                           cos         66        70        68        69  1.0000E+00  180.000000    2.000000    0.000000    0.000000
                           cos         66        65        79        70  1.3250E+00  180.000000    2.000000    0.000000    0.000000
                           cos         66        68        70        71  1.5250E+00  180.000000    2.000000    0.500000    0.125000
                           cos         66        65        79        77  1.3250E+00  180.000000    2.000000    0.500000    0.125000
                           cos         66        68        70        79  1.5250E+00  180.000000    2.000000    0.000000    0.000000
                           cos         67        66        68        69  1.4000E+00  180.000000    2.000000    0.500000    0.125000
                           cos         67        66        68        70  1.4000E+00  180.000000    2.000000    0.500000    0.125000
                           cos         67        66        65        79  1.3250E+00  180.000000    2.000000    0.500000    0.125000
                           cos         68        70        71        72  1.3250E+00  180.000000    2.000000    0.500000    0.125000
                           cos         68        70        71        73  1.3250E+00  180.000000    2.000000    0.500000    0.125000
                           cos         68        70        79        77  1.1000E+00  180.000000    2.000000    0.500000    0.125000
                           cos         68        66        65        79  1.3250E+00  180.000000    2.000000    0.000000    0.000000
                           cos         69        68        70        71  1.5250E+00  180.000000    2.000000    0.500000    0.125000
                           cos         69        68        70        79  1.5250E+00  180.000000    2.000000    0.500000    0.125000
                           cos         70        73        71        72  2.0000E+00  180.000000    2.000000    0.000000    0.000000
                           cos         70        71        73        74  1.3250E+00  180.000000    2.000000    0.500000    0.125000
                           cos         70        79        77        75  1.3250E+00  180.000000    2.000000    0.500000    0.125000
                           cos         70        71        73        75  1.3250E+00  180.000000    2.000000    0.000000    0.000000
                           cos         70        79        77        78  1.3250E+00  180.000000    2.000000    0.500000    0.125000
                           cos         71        75        73        74  2.0000E+00  180.000000    2.000000    0.000000    0.000000
                           cos         71        73        75        76  1.3250E+00  180.000000    2.000000    0.500000    0.125000
                           cos         71        73        75        77  1.3250E+00  180.000000    2.000000    0.500000    0.125000
                           cos         71        70        79        77  1.1000E+00  180.000000    2.000000    0.000000    0.000000
                           cos         72        71        73        74  1.3250E+00  180.000000    2.000000    0.500000    0.125000
                           cos         72        71        73        75  1.3250E+00  180.000000    2.000000    0.500000    0.125000
                           cos         72        71        70        79  1.3250E+00  180.000000    2.000000    0.500000    0.125000
                           cos         73        77        75        76  2.0000E+00  180.000000    2.000000    0.000000    0.000000
                           cos         73        75        77        78  1.3250E+00  180.000000    2.000000    0.500000    0.125000
                           cos         73        71        70        79  1.3250E+00  180.000000    2.000000    0.500000    0.125000
                           cos         73        75        77        79  1.3250E+00  180.000000    2.000000    0.000000    0.000000
                           cos         74        73        75        76  1.3250E+00  180.000000    2.000000    0.500000    0.125000
                           cos         74        73        75        77  1.3250E+00  180.000000    2.000000    0.500000    0.125000
                           cos         75        79        77        78  2.0000E+00  180.000000    2.000000    0.000000    0.000000
                           cos         76        75        77        78  1.3250E+00  180.000000    2.000000    0.500000    0.125000
                           cos         76        75        77        79  1.3250E+00  180.000000    2.000000    0.500000    0.125000
                           cos         61        63        80        82  0.0000E+00    0.000000    2.000000    0.500000    0.125000
                           cos         64        63        80        82  0.0000E+00    0.000000    2.000000    0.500000    0.125000
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                           cos        155       156       158       160  1.4000E+00  180.000000    2.000000    0.000000    0.000000
                           cos        155       169       160       161  1.1000E+00  180.000000    2.000000    0.500000    0.125000
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                           cos        155       169       167       168  1.3250E+00  180.000000    2.000000    0.500000    0.125000
                           cos        155       154       153       170  1.0000E+00    0.000000    3.000000    0.500000    0.125000
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                           cos        156       155       169       167  1.3250E+00  180.000000    2.000000    0.500000    0.125000
                           cos        156       158       160       169  1.5250E+00  180.000000    2.000000    0.000000    0.000000
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                           cos        157       156       158       160  1.4000E+00  180.000000    2.000000    0.500000    0.125000
                           cos        157       156       155       169  1.3250E+00  180.000000    2.000000    0.500000    0.125000
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                           cos        158       160       161       163  1.3250E+00  180.000000    2.000000    0.500000    0.125000
                           cos        158       160       169       167  1.1000E+00  180.000000    2.000000    0.500000    0.125000
                           cos        158       156       155       169  1.3250E+00  180.000000    2.000000    0.000000    0.000000
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                           cos        159       158       160       169  1.5250E+00  180.000000    2.000000    0.500000    0.125000
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                           cos        160       169       167       165  1.3250E+00  180.000000    2.000000    0.500000    0.125000
                           cos        160       161       163       165  1.3250E+00  180.000000    2.000000    0.000000    0.000000
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                           cos        161       163       165       167  1.3250E+00  180.000000    2.000000    0.500000    0.125000
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                           cos        162       161       163       165  1.3250E+00  180.000000    2.000000    0.500000    0.125000
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                           cos        163       161       160       169  1.3250E+00  180.000000    2.000000    0.500000    0.125000
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                           cos        183       182       180       186  1.4000E+01  180.000000    3.000000    0.000000    0.000000
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                           cos        185       183       182       186  5.0000E-01    0.000000    3.000000    0.500000    0.125000
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                           cos        183       182       186       188  0.0000E+00    0.000000    2.000000    0.500000    0.125000
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                           cos        182       186       188       190  2.5000E+00  180.000000    2.000000    0.500000    0.125000
                           cos        187       186       188       189  2.5000E+00  180.000000    2.000000    0.500000    0.125000
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                           cos        187       186       188       190  2.5000E+00  180.000000    2.000000    0.500000    0.125000
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                           cos        189       188       190       191  0.0000E+00    0.000000    3.000000    0.500000    0.125000
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                           cos        190       191       193       195  2.5000E+00  180.000000    2.000000    0.500000    0.125000
                           cos        192       191       193       194  2.5000E+00  180.000000    2.000000    0.500000    0.125000
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                           cos        194       193       195       196  0.0000E+00    0.000000    3.000000    0.500000    0.125000
                           cos        194       193       195       197  0.0000E+00    0.000000    3.000000    0.500000    0.125000
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                           cos        196       195       193       197  1.4000E+01  180.000000    3.000000    0.000000    0.000000
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                           cos        196       195       197       199  0.0000E+00    0.000000    2.000000    0.500000    0.125000
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                           cos        198       197       199       200  2.5000E+00  180.000000    2.000000    0.500000    0.125000
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                           cos        197       199       201       206  0.0000E+00    0.000000    3.000000    0.500000    0.125000
                           cos        197       201       199       200  1.0000E+00  180.000000    2.000000    0.000000    0.000000
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                           cos        199       201       206       207  1.0000E-01  180.000000    3.000000    0.500000    0.125000
                           cos        200       199       201       202  0.0000E+00    0.000000    3.000000    0.500000    0.125000
                           cos        200       199       201       206  0.0000E+00    0.000000    3.000000    0.500000    0.125000
                           cos        201       202       203       204  1.0000E+00    0.000000    3.000000    0.500000    0.125000
                           cos        201       202       203       205  1.0000E+00    0.000000    3.000000    0.500000    0.125000
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                           cos        203       202       201       206  1.0000E+00    0.000000    3.000000    0.500000    0.125000
                           cos        204       203       202       205  1.4000E+01  180.000000    3.000000    0.000000    0.000000
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                           cos        202       201       206       208  0.0000E+00    0.000000    2.000000    0.500000    0.125000
                           cos        201       206       208       209  2.5000E+00  180.000000    2.000000    0.500000    0.125000
                           cos        201       206       208       210  2.5000E+00  180.000000    2.000000    0.500000    0.125000
                           cos        207       206       208       209  2.5000E+00  180.000000    2.000000    0.500000    0.125000
                           cos        207       206       208       209  6.5000E-01    0.000000    1.000000    0.000000    0.000000
                           cos        207       206       208       210  2.5000E+00  180.000000    2.000000    0.500000    0.125000
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                           cos        206       208       210       212  0.0000E+00    0.000000    3.000000    0.500000    0.125000
                           cos        206       210       208       209  1.0000E+00  180.000000    2.000000    0.000000    0.000000
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                           cos        209       208       210       211  0.0000E+00    0.000000    3.000000    0.500000    0.125000
                           cos        209       208       210       212  0.0000E+00    0.000000    3.000000    0.500000    0.125000
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                           cos        211       210       208       212  1.4000E+01  180.000000    3.000000    0.000000    0.000000
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                           cos        208       210       212       214  0.0000E+00    0.000000    2.000000    0.500000    0.125000
                           cos        211       210       212       214  0.0000E+00    0.000000    2.000000    0.500000    0.125000
                           cos        210       212       214       215  2.5000E+00  180.000000    2.000000    0.500000    0.125000
                           cos        210       212       214       216  2.5000E+00  180.000000    2.000000    0.500000    0.125000
                           cos        213       212       214       215  2.5000E+00  180.000000    2.000000    0.500000    0.125000
                           cos        213       212       214       215  6.5000E-01    0.000000    1.000000    0.000000    0.000000
                           cos        213       212       214       216  2.5000E+00  180.000000    2.000000    0.500000    0.125000
                           cos        212       214       216       217  0.0000E+00    0.000000    3.000000    0.500000    0.125000
                           cos        212       214       216       220  0.0000E+00    0.000000    3.000000    0.500000    0.125000
                           cos        212       216       214       215  1.0000E+00  180.000000    2.000000    0.000000    0.000000
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                           cos        214       216       217       219  5.0000E-01    0.000000    3.000000    0.500000    0.125000
                           cos        214       216       220       221  1.0000E-01  180.000000    3.000000    0.500000    0.125000
                           cos        215       214       216       217  0.0000E+00    0.000000    3.000000    0.500000    0.125000
                           cos        215       214       216       220  0.0000E+00    0.000000    3.000000    0.500000    0.125000
                           cos        216       222       220       221  1.0500E+01  180.000000    2.000000    0.000000    0.000000
                           cos        217       216       214       220  1.4000E+01  180.000000    3.000000    0.000000    0.000000
                           cos        217       216       220       221  1.0000E-01  180.000000    3.000000    0.500000    0.125000
                           cos        218       217       216       219  1.4000E+01  180.000000    3.000000    0.000000    0.000000
                           cos        218       217       216       220  5.0000E-01    0.000000    3.000000    0.500000    0.125000
                           cos        219       217       216       220  5.0000E-01    0.000000    3.000000    0.500000    0.125000
                           cos        214       216       220       222  0.0000E+00    0.000000    2.000000    0.500000    0.125000
                           cos        217       216       220       222  0.0000E+00    0.000000    2.000000    0.500000    0.125000
                           cos        216       220       222       223  2.5000E+00  180.000000    2.000000    0.500000    0.125000
                           cos        216       220       222       224  2.5000E+00  180.000000    2.000000    0.500000    0.125000
                           cos        221       220       222       223  2.5000E+00  180.000000    2.000000    0.500000    0.125000
                           cos        221       220       222       223  6.5000E-01    0.000000    1.000000    0.000000    0.000000
                           cos        221       220       222       224  2.5000E+00  180.000000    2.000000    0.500000    0.125000
                           cos        220       222       224       225  0.0000E+00    0.000000    3.000000    0.500000    0.125000
                           cos        220       222       224       228  0.0000E+00    0.000000    3.000000    0.500000    0.125000
                           cos        220       224       222       223  1.0000E+00  180.000000    2.000000    0.000000    0.000000
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                           cos        222       224       225       227  5.0000E-01    0.000000    3.000000    0.500000    0.125000
                           cos        222       224       228       229  1.0000E-01  180.000000    3.000000    0.500000    0.125000
                           cos        223       222       224       225  0.0000E+00    0.000000    3.000000    0.500000    0.125000
                           cos        223       222       224       228  0.0000E+00    0.000000    3.000000    0.500000    0.125000
                           cos        224       230       228       229  1.0500E+01  180.000000    2.000000    0.000000    0.000000
                           cos        225       224       222       228  1.4000E+01  180.000000    3.000000    0.000000    0.000000
                           cos        225       224       228       229  1.0000E-01  180.000000    3.000000    0.500000    0.125000
                           cos        226       225       224       227  1.4000E+01  180.000000    3.000000    0.000000    0.000000
                           cos        226       225       224       228  5.0000E-01    0.000000    3.000000    0.500000    0.125000
                           cos        227       225       224       228  5.0000E-01    0.000000    3.000000    0.500000    0.125000
                           cos        222       224       228       230  0.0000E+00    0.000000    2.000000    0.500000    0.125000
                           cos        225       224       228       230  0.0000E+00    0.000000    2.000000    0.500000    0.125000
                           cos        224       228       230       231  2.5000E+00  180.000000    2.000000    0.500000    0.125000
                           cos        224       228       230       232  2.5000E+00  180.000000    2.000000    0.500000    0.125000
                           cos        229       228       230       231  2.5000E+00  180.000000    2.000000    0.500000    0.125000
                           cos        229       228       230       231  6.5000E-01    0.000000    1.000000    0.000000    0.000000
                           cos        229       228       230       232  2.5000E+00  180.000000    2.000000    0.500000    0.125000
                           cos        228       230       232       233  0.0000E+00    0.000000    3.000000    0.500000    0.125000
                           cos        228       230       232       236  0.0000E+00    0.000000    3.000000    0.500000    0.125000
                           cos        228       232       230       231  1.0000E+00  180.000000    2.000000    0.000000    0.000000
                           cos        230       232       233       234  5.0000E-01    0.000000    3.000000    0.500000    0.125000
                           cos        230       232       233       235  5.0000E-01    0.000000    3.000000    0.500000    0.125000
                           cos        230       232       236       237  1.0000E-01  180.000000    3.000000    0.500000    0.125000
                           cos        231       230       232       233  0.0000E+00    0.000000    3.000000    0.500000    0.125000
                           cos        231       230       232       236  0.0000E+00    0.000000    3.000000    0.500000    0.125000
                           cos        232       238       236       237  1.0500E+01  180.000000    2.000000    0.000000    0.000000
                           cos        233       232       230       236  1.4000E+01  180.000000    3.000000    0.000000    0.000000
                           cos        233       232       236       237  1.0000E-01  180.000000    3.000000    0.500000    0.125000
                           cos        234       233       232       235  1.4000E+01  180.000000    3.000000    0.000000    0.000000
                           cos        234       233       232       236  5.0000E-01    0.000000    3.000000    0.500000    0.125000
                           cos        235       233       232       236  5.0000E-01    0.000000    3.000000    0.500000    0.125000
                           cos        230       232       236       238  0.0000E+00    0.000000    2.000000    0.500000    0.125000
                           cos        233       232       236       238  0.0000E+00    0.000000    2.000000    0.500000    0.125000
                           cos        232       236       238       239  2.5000E+00  180.000000    2.000000    0.500000    0.125000
                           cos        232       236       238       240  2.5000E+00  180.000000    2.000000    0.500000    0.125000
                           cos        237       236       238       239  2.5000E+00  180.000000    2.000000    0.500000    0.125000
                           cos        237       236       238       239  6.5000E-01    0.000000    1.000000    0.000000    0.000000
                           cos        237       236       238       240  2.5000E+00  180.000000    2.000000    0.500000    0.125000
                           cos        236       238       240       241  0.0000E+00    0.000000    3.000000    0.500000    0.125000
                           cos        236       238       240       257  0.0000E+00    0.000000    3.000000    0.500000    0.125000
                           cos        236       240       238       239  1.0000E+00  180.000000    2.000000    0.000000    0.000000
                           cos        238       240       241       242  1.0000E+00    0.000000    3.000000    0.500000    0.125000
                           cos        238       240       257       258  1.0000E-01  180.000000    3.000000    0.500000    0.125000
                           cos        239       238       240       241  0.0000E+00    0.000000    3.000000    0.500000    0.125000
                           cos        239       238       240       257  0.0000E+00    0.000000    3.000000    0.500000    0.125000
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                           cos        310       314       312       313  2.0000E+00  180.000000    2.000000    0.000000    0.000000
                           cos        310       312       314       315  1.3250E+00  180.000000    2.000000    0.500000    0.125000
                           cos        310       308       307       316  1.3250E+00  180.000000    2.000000    0.500000    0.125000
                           cos        310       312       314       316  1.3250E+00  180.000000    2.000000    0.000000    0.000000
                           cos        311       310       312       313  1.3250E+00  180.000000    2.000000    0.500000    0.125000
                           cos        311       310       312       314  1.3250E+00  180.000000    2.000000    0.500000    0.125000
                           cos        312       316       314       315  2.0000E+00  180.000000    2.000000    0.000000    0.000000
                           cos        313       312       314       315  1.3250E+00  180.000000    2.000000    0.500000    0.125000
                           cos        313       312       314       316  1.3250E+00  180.000000    2.000000    0.500000    0.125000
                           cos        298       300       317       319  0.0000E+00    0.000000    2.000000    0.500000    0.125000
                           cos        301       300       317       319  0.0000E+00    0.000000    2.000000    0.500000    0.125000
                           cos        300       317       319       320  2.5000E+00  180.000000    2.000000    0.500000    0.125000
                           cos        300       317       319       321  2.5000E+00  180.000000    2.000000    0.500000    0.125000
                           cos        318       317       319       320  2.5000E+00  180.000000    2.000000    0.500000    0.125000
                           cos        318       317       319       320  6.5000E-01    0.000000    1.000000    0.000000    0.000000
                           cos        318       317       319       321  2.5000E+00  180.000000    2.000000    0.500000    0.125000
                           cos        317       319       321       322  0.0000E+00    0.000000    3.000000    0.500000    0.125000
                           cos        317       319       321       326  0.0000E+00    0.000000    3.000000    0.500000    0.125000
                           cos        317       321       319       320  1.0000E+00  180.000000    2.000000    0.000000    0.000000
                           cos        319       321       322       323  1.0000E+00    0.000000    3.000000    0.500000    0.125000
                           cos        319       321       326       327  1.0000E-01  180.000000    3.000000    0.500000    0.125000
                           cos        320       319       321       322  0.0000E+00    0.000000    3.000000    0.500000    0.125000
                           cos        320       319       321       326  0.0000E+00    0.000000    3.000000    0.500000    0.125000
                           cos        321       322       323       324  1.0000E+00    0.000000    3.000000    0.500000    0.125000
                           cos        321       322       323       325  1.0000E+00    0.000000    3.000000    0.500000    0.125000
                           cos        321       328       326       327  1.0500E+01  180.000000    2.000000    0.000000    0.000000
                           cos        322       321       319       326  1.4000E+01  180.000000    3.000000    0.000000    0.000000
                           cos        322       321       326       327  1.0000E-01  180.000000    3.000000    0.500000    0.125000
                           cos        323       322       321       326  1.0000E+00    0.000000    3.000000    0.500000    0.125000
                           cos        324       323       322       325  1.4000E+01  180.000000    3.000000    0.000000    0.000000
                           cos        319       321       326       328  0.0000E+00    0.000000    2.000000    0.500000    0.125000
                           cos        322       321       326       328  0.0000E+00    0.000000    2.000000    0.500000    0.125000
                           cos        321       326       328       329  2.5000E+00  180.000000    2.000000    0.500000    0.125000
                           cos        321       326       328       330  2.5000E+00  180.000000    2.000000    0.500000    0.125000
                           cos        327       326       328       329  2.5000E+00  180.000000    2.000000    0.500000    0.125000
                           cos        327       326       328       329  6.5000E-01    0.000000    1.000000    0.000000    0.000000
                           cos        327       326       328       330  2.5000E+00  180.000000    2.000000    0.500000    0.125000
                           cos        326       328       330       331  0.0000E+00    0.000000    3.000000    0.500000    0.125000
                           cos        326       328       330       347  0.0000E+00    0.000000    3.000000    0.500000    0.125000
                           cos        326       330       328       329  1.0000E+00  180.000000    2.000000    0.000000    0.000000
                           cos        328       330       331       332  1.0000E+00    0.000000    3.000000    0.500000    0.125000
                           cos        328       330       347       348  1.0000E-01  180.000000    3.000000    0.500000    0.125000
                           cos        329       328       330       331  0.0000E+00    0.000000    3.000000    0.500000    0.125000
                           cos        329       328       330       347  0.0000E+00    0.000000    3.000000    0.500000    0.125000
                           cos        330       331       332       333  0.0000E+00    0.000000    2.000000    0.500000    0.125000
                           cos        330       331       332       346  0.0000E+00    0.000000    2.000000    0.500000    0.125000
                           cos        330       349       347       348  1.0500E+01  180.000000    2.000000    0.000000    0.000000
                           cos        331       332       333       334  1.3250E+00  180.000000    2.000000    0.500000    0.125000
                           cos        331       332       333       335  1.3250E+00  180.000000    2.000000    0.500000    0.125000
                           cos        331       332       346       337  1.3250E+00  180.000000    2.000000    0.500000    0.125000
                           cos        331       332       346       344  1.3250E+00  180.000000    2.000000    0.500000    0.125000
                           cos        331       330       328       347  1.4000E+01  180.000000    3.000000    0.000000    0.000000
                           cos        331       330       347       348  1.0000E-01  180.000000    3.000000    0.500000    0.125000
                           cos        332       346       337       335  1.1000E+00  180.000000    2.000000    0.000000    0.000000
                           cos        332       333       335       336  1.4000E+00  180.000000    2.000000    0.500000    0.125000
                           cos        332       333       335       337  1.4000E+00  180.000000    2.000000    0.000000    0.000000
                           cos        332       346       337       338  1.1000E+00  180.000000    2.000000    0.500000    0.125000
                           cos        332       346       344       342  1.3250E+00  180.000000    2.000000    0.500000    0.125000
                           cos        332       346       344       345  1.3250E+00  180.000000    2.000000    0.500000    0.125000
                           cos        332       331       330       347  1.0000E+00    0.000000    3.000000    0.500000    0.125000
                           cos        333       337       335       336  1.0000E+00  180.000000    2.000000    0.000000    0.000000
                           cos        333       332       346       337  1.3250E+00  180.000000    2.000000    0.000000    0.000000
                           cos        333       335       337       338  1.5250E+00  180.000000    2.000000    0.500000    0.125000
                           cos        333       332       346       344  1.3250E+00  180.000000    2.000000    0.500000    0.125000
                           cos        333       335       337       346  1.5250E+00  180.000000    2.000000    0.000000    0.000000
                           cos        334       333       335       336  1.4000E+00  180.000000    2.000000    0.500000    0.125000
                           cos        334       333       335       337  1.4000E+00  180.000000    2.000000    0.500000    0.125000
                           cos        334       333       332       346  1.3250E+00  180.000000    2.000000    0.500000    0.125000
                           cos        335       337       338       339  1.3250E+00  180.000000    2.000000    0.500000    0.125000
                           cos        335       337       338       340  1.3250E+00  180.000000    2.000000    0.500000    0.125000
                           cos        335       337       346       344  1.1000E+00  180.000000    2.000000    0.500000    0.125000
                           cos        335       333       332       346  1.3250E+00  180.000000    2.000000    0.000000    0.000000
                           cos        336       335       337       338  1.5250E+00  180.000000    2.000000    0.500000    0.125000
                           cos        336       335       337       346  1.5250E+00  180.000000    2.000000    0.500000    0.125000
                           cos        337       340       338       339  2.0000E+00  180.000000    2.000000    0.000000    0.000000
                           cos        337       338       340       341  1.3250E+00  180.000000    2.000000    0.500000    0.125000
                           cos        337       346       344       342  1.3250E+00  180.000000    2.000000    0.500000    0.125000
                           cos        337       338       340       342  1.3250E+00  180.000000    2.000000    0.000000    0.000000
                           cos        337       346       344       345  1.3250E+00  180.000000    2.000000    0.500000    0.125000
                           cos        338       342       340       341  2.0000E+00  180.000000    2.000000    0.000000    0.000000
                           cos        338       340       342       343  1.3250E+00  180.000000    2.000000    0.500000    0.125000
                           cos        338       340       342       344  1.3250E+00  180.000000    2.000000    0.500000    0.125000
                           cos        338       337       346       344  1.1000E+00  180.000000    2.000000    0.000000    0.000000
                           cos        339       338       340       341  1.3250E+00  180.000000    2.000000    0.500000    0.125000
                           cos        339       338       340       342  1.3250E+00  180.000000    2.000000    0.500000    0.125000
                           cos        339       338       337       346  1.3250E+00  180.000000    2.000000    0.500000    0.125000
                           cos        340       344       342       343  2.0000E+00  180.000000    2.000000    0.000000    0.000000
                           cos        340       342       344       345  1.3250E+00  180.000000    2.000000    0.500000    0.125000
                           cos        340       338       337       346  1.3250E+00  180.000000    2.000000    0.500000    0.125000
                           cos        340       342       344       346  1.3250E+00  180.000000    2.000000    0.000000    0.000000
                           cos        341       340       342       343  1.3250E+00  180.000000    2.000000    0.500000    0.125000
                           cos        341       340       342       344  1.3250E+00  180.000000    2.000000    0.500000    0.125000
                           cos        342       346       344       345  2.0000E+00  180.000000    2.000000    0.000000    0.000000
                           cos        343       342       344       345  1.3250E+00  180.000000    2.000000    0.500000    0.125000
                           cos        343       342       344       346  1.3250E+00  180.000000    2.000000    0.500000    0.125000
                           cos        328       330       347       349  0.0000E+00    0.000000    2.000000    0.500000    0.125000
                           cos        331       330       347       349  0.0000E+00    0.000000    2.000000    0.500000    0.125000
                           cos        330       347       349       350  2.5000E+00  180.000000    2.000000    0.500000    0.125000
                           cos        330       347       349       351  2.5000E+00  180.000000    2.000000    0.500000    0.125000
                           cos        348       347       349       350  2.5000E+00  180.000000    2.000000    0.500000    0.125000
                           cos        348       347       349       350  6.5000E-01    0.000000    1.000000    0.000000    0.000000
                           cos        348       347       349       351  2.5000E+00  180.000000    2.000000    0.500000    0.125000
                           cos        347       349       351       352  0.0000E+00    0.000000    3.000000    0.500000    0.125000
                           cos        347       351       349       350  1.0000E+00  180.000000    2.000000    0.000000    0.000000
                           cos        349       351       352       353  2.0000E+00    0.000000    3.000000    0.500000    0.125000
                           cos        350       349       351       352  0.0000E+00    0.000000    3.000000    0.500000    0.125000
                           cos        351       352       353       354  5.0000E-01    0.000000    3.000000    0.500000    0.125000

 number of chemical bonds              286


 chemical bond details:

                            key     index     index                            parameters

                           harm         2         1     1.140000E+03   1.229000E+00   0.000000E+00   0.000000E+00
                           harm         3         2     9.800000E+02   1.335000E+00   0.000000E+00   0.000000E+00
                           harm         5         3     6.740000E+02   1.449000E+00   0.000000E+00   0.000000E+00
                           harm         6         5     5.200000E+02   1.526000E+00   0.000000E+00   0.000000E+00
                           harm         7         6     5.200000E+02   1.526000E+00   0.000000E+00   0.000000E+00
                           harm         8         6     5.200000E+02   1.526000E+00   0.000000E+00   0.000000E+00
                           harm         9         5     6.340000E+02   1.522000E+00   0.000000E+00   0.000000E+00
                           harm        10         9     1.140000E+03   1.229000E+00   0.000000E+00   0.000000E+00
                           harm        11         9     9.800000E+02   1.335000E+00   0.000000E+00   0.000000E+00
                           harm        13        11     6.740000E+02   1.449000E+00   0.000000E+00   0.000000E+00
                           harm        14        13     6.340000E+02   1.522000E+00   0.000000E+00   0.000000E+00
                           harm        15        14     1.140000E+03   1.229000E+00   0.000000E+00   0.000000E+00
                           harm        16        14     9.800000E+02   1.335000E+00   0.000000E+00   0.000000E+00
                           harm        18        16     6.740000E+02   1.449000E+00   0.000000E+00   0.000000E+00
                           harm        19        18     5.200000E+02   1.526000E+00   0.000000E+00   0.000000E+00
                           harm        20        18     6.340000E+02   1.522000E+00   0.000000E+00   0.000000E+00
                           harm        21        20     1.140000E+03   1.229000E+00   0.000000E+00   0.000000E+00
                           harm        22        20     9.800000E+02   1.335000E+00   0.000000E+00   0.000000E+00
                           harm        24        22     6.740000E+02   1.449000E+00   0.000000E+00   0.000000E+00
                           harm        25        24     5.200000E+02   1.526000E+00   0.000000E+00   0.000000E+00
                           harm        26        25     5.200000E+02   1.526000E+00   0.000000E+00   0.000000E+00
                           harm        27        26     5.200000E+02   1.526000E+00   0.000000E+00   0.000000E+00
                           harm        28        26     5.200000E+02   1.526000E+00   0.000000E+00   0.000000E+00
                           harm        29        24     6.340000E+02   1.522000E+00   0.000000E+00   0.000000E+00
                           harm        30        29     1.140000E+03   1.229000E+00   0.000000E+00   0.000000E+00
                           harm        31        29     9.800000E+02   1.335000E+00   0.000000E+00   0.000000E+00
                           harm        33        31     6.740000E+02   1.449000E+00   0.000000E+00   0.000000E+00
                           harm        34        33     5.200000E+02   1.526000E+00   0.000000E+00   0.000000E+00
                           harm        35        33     6.340000E+02   1.522000E+00   0.000000E+00   0.000000E+00
                           harm        36        35     1.140000E+03   1.229000E+00   0.000000E+00   0.000000E+00
                           harm        37        35     9.800000E+02   1.335000E+00   0.000000E+00   0.000000E+00
                           harm        39        37     6.740000E+02   1.449000E+00   0.000000E+00   0.000000E+00
                           harm        40        39     5.200000E+02   1.526000E+00   0.000000E+00   0.000000E+00
                           harm        41        40     5.200000E+02   1.526000E+00   0.000000E+00   0.000000E+00
                           harm        42        40     5.200000E+02   1.526000E+00   0.000000E+00   0.000000E+00
                           harm        43        39     6.340000E+02   1.522000E+00   0.000000E+00   0.000000E+00
                           harm        44        43     1.140000E+03   1.229000E+00   0.000000E+00   0.000000E+00
                           harm        45        43     9.800000E+02   1.335000E+00   0.000000E+00   0.000000E+00
                           harm        47        45     6.740000E+02   1.449000E+00   0.000000E+00   0.000000E+00
                           harm        48        47     5.200000E+02   1.526000E+00   0.000000E+00   0.000000E+00
                           harm        49        48     5.200000E+02   1.526000E+00   0.000000E+00   0.000000E+00
                           harm        50        48     5.200000E+02   1.526000E+00   0.000000E+00   0.000000E+00
                           harm        51        47     6.340000E+02   1.522000E+00   0.000000E+00   0.000000E+00
                           harm        52        51     1.140000E+03   1.229000E+00   0.000000E+00   0.000000E+00
                           harm        53        51     9.800000E+02   1.335000E+00   0.000000E+00   0.000000E+00
                           harm        55        53     6.740000E+02   1.449000E+00   0.000000E+00   0.000000E+00
                           harm        56        55     5.200000E+02   1.526000E+00   0.000000E+00   0.000000E+00
                           harm        57        56     5.200000E+02   1.526000E+00   0.000000E+00   0.000000E+00
                           harm        58        56     5.200000E+02   1.526000E+00   0.000000E+00   0.000000E+00
                           harm        59        55     6.340000E+02   1.522000E+00   0.000000E+00   0.000000E+00
                           harm        60        59     1.140000E+03   1.229000E+00   0.000000E+00   0.000000E+00
                           harm        61        59     9.800000E+02   1.335000E+00   0.000000E+00   0.000000E+00
                           harm        63        61     6.740000E+02   1.449000E+00   0.000000E+00   0.000000E+00
                           harm        64        63     5.200000E+02   1.526000E+00   0.000000E+00   0.000000E+00
                           harm        65        64     6.340000E+02   1.510000E+00   0.000000E+00   0.000000E+00
                           harm        66        65     9.380000E+02   1.400000E+00   0.000000E+00   0.000000E+00
                           harm        65        79     7.760000E+02   1.459000E+00   0.000000E+00   0.000000E+00
                           harm        68        66     8.440000E+02   1.385000E+00   0.000000E+00   0.000000E+00
                           harm        70        68     8.560000E+02   1.380000E+00   0.000000E+00   0.000000E+00
                           harm        71        70     9.380000E+02   1.400000E+00   0.000000E+00   0.000000E+00
                           harm        70        79     8.940000E+02   1.419000E+00   0.000000E+00   0.000000E+00
                           harm        73        71     9.380000E+02   1.400000E+00   0.000000E+00   0.000000E+00
                           harm        75        73     9.380000E+02   1.400000E+00   0.000000E+00   0.000000E+00
                           harm        77        75     9.380000E+02   1.400000E+00   0.000000E+00   0.000000E+00
                           harm        79        77     7.760000E+02   1.459000E+00   0.000000E+00   0.000000E+00
                           harm        80        63     6.340000E+02   1.522000E+00   0.000000E+00   0.000000E+00
                           harm        81        80     1.140000E+03   1.229000E+00   0.000000E+00   0.000000E+00
                           harm        82        80     9.800000E+02   1.335000E+00   0.000000E+00   0.000000E+00
                           harm        84        82     6.740000E+02   1.449000E+00   0.000000E+00   0.000000E+00
                           harm        85        84     5.200000E+02   1.526000E+00   0.000000E+00   0.000000E+00
                           harm        86        85     5.200000E+02   1.526000E+00   0.000000E+00   0.000000E+00
                           harm        87        86     5.200000E+02   1.526000E+00   0.000000E+00   0.000000E+00
                           harm        88        86     5.200000E+02   1.526000E+00   0.000000E+00   0.000000E+00
                           harm        89        84     6.340000E+02   1.522000E+00   0.000000E+00   0.000000E+00
                           harm        90        89     1.140000E+03   1.229000E+00   0.000000E+00   0.000000E+00
                           harm        91        89     9.800000E+02   1.335000E+00   0.000000E+00   0.000000E+00
                           harm        93        91     6.740000E+02   1.449000E+00   0.000000E+00   0.000000E+00
                           harm        94        93     5.200000E+02   1.526000E+00   0.000000E+00   0.000000E+00
                           harm        95        94     6.340000E+02   1.510000E+00   0.000000E+00   0.000000E+00
                           harm       109        95     7.760000E+02   1.459000E+00   0.000000E+00   0.000000E+00
                           harm        96        95     9.380000E+02   1.400000E+00   0.000000E+00   0.000000E+00
                           harm        98        96     8.440000E+02   1.385000E+00   0.000000E+00   0.000000E+00
                           harm       100        98     8.560000E+02   1.380000E+00   0.000000E+00   0.000000E+00
                           harm       101       100     9.380000E+02   1.400000E+00   0.000000E+00   0.000000E+00
                           harm       100       109     8.940000E+02   1.419000E+00   0.000000E+00   0.000000E+00
                           harm       103       101     9.380000E+02   1.400000E+00   0.000000E+00   0.000000E+00
                           harm       105       103     9.380000E+02   1.400000E+00   0.000000E+00   0.000000E+00
                           harm       107       105     9.380000E+02   1.400000E+00   0.000000E+00   0.000000E+00
                           harm       109       107     7.760000E+02   1.459000E+00   0.000000E+00   0.000000E+00
                           harm       110        93     6.340000E+02   1.522000E+00   0.000000E+00   0.000000E+00
                           harm       111       110     1.140000E+03   1.229000E+00   0.000000E+00   0.000000E+00
                           harm       112       110     9.800000E+02   1.335000E+00   0.000000E+00   0.000000E+00
                           harm       114       112     6.740000E+02   1.449000E+00   0.000000E+00   0.000000E+00
                           harm       115       114     5.200000E+02   1.526000E+00   0.000000E+00   0.000000E+00
                           harm       116       115     5.200000E+02   1.526000E+00   0.000000E+00   0.000000E+00
                           harm       117       116     5.200000E+02   1.526000E+00   0.000000E+00   0.000000E+00
                           harm       118       116     5.200000E+02   1.526000E+00   0.000000E+00   0.000000E+00
                           harm       119       114     6.340000E+02   1.522000E+00   0.000000E+00   0.000000E+00
                           harm       120       119     1.140000E+03   1.229000E+00   0.000000E+00   0.000000E+00
                           harm       121       119     9.800000E+02   1.335000E+00   0.000000E+00   0.000000E+00
                           harm       123       121     6.740000E+02   1.449000E+00   0.000000E+00   0.000000E+00
                           harm       124       123     5.200000E+02   1.526000E+00   0.000000E+00   0.000000E+00
                           harm       125       124     6.340000E+02   1.510000E+00   0.000000E+00   0.000000E+00
                           harm       126       125     9.380000E+02   1.400000E+00   0.000000E+00   0.000000E+00
                           harm       128       126     8.440000E+02   1.385000E+00   0.000000E+00   0.000000E+00
                           harm       130       128     8.560000E+02   1.380000E+00   0.000000E+00   0.000000E+00
                           harm       130       139     8.940000E+02   1.419000E+00   0.000000E+00   0.000000E+00
                           harm       131       130     9.380000E+02   1.400000E+00   0.000000E+00   0.000000E+00
                           harm       133       131     9.380000E+02   1.400000E+00   0.000000E+00   0.000000E+00
                           harm       135       133     9.380000E+02   1.400000E+00   0.000000E+00   0.000000E+00
                           harm       137       135     9.380000E+02   1.400000E+00   0.000000E+00   0.000000E+00
                           harm       139       137     7.760000E+02   1.459000E+00   0.000000E+00   0.000000E+00
                           harm       139       125     7.760000E+02   1.459000E+00   0.000000E+00   0.000000E+00
                           harm       140       123     6.340000E+02   1.522000E+00   0.000000E+00   0.000000E+00
                           harm       141       140     1.140000E+03   1.229000E+00   0.000000E+00   0.000000E+00
                           harm       142       140     9.800000E+02   1.335000E+00   0.000000E+00   0.000000E+00
                           harm       144       142     6.740000E+02   1.449000E+00   0.000000E+00   0.000000E+00
                           harm       145       144     5.200000E+02   1.526000E+00   0.000000E+00   0.000000E+00
                           harm       146       145     5.200000E+02   1.526000E+00   0.000000E+00   0.000000E+00
                           harm       147       146     5.200000E+02   1.526000E+00   0.000000E+00   0.000000E+00
                           harm       148       146     5.200000E+02   1.526000E+00   0.000000E+00   0.000000E+00
                           harm       149       144     6.340000E+02   1.522000E+00   0.000000E+00   0.000000E+00
                           harm       150       149     1.140000E+03   1.229000E+00   0.000000E+00   0.000000E+00
                           harm       151       149     9.800000E+02   1.335000E+00   0.000000E+00   0.000000E+00
                           harm       153       151     6.740000E+02   1.449000E+00   0.000000E+00   0.000000E+00
                           harm       154       153     5.200000E+02   1.526000E+00   0.000000E+00   0.000000E+00
                           harm       155       154     6.340000E+02   1.510000E+00   0.000000E+00   0.000000E+00
                           harm       155       169     7.760000E+02   1.459000E+00   0.000000E+00   0.000000E+00
                           harm       156       155     9.380000E+02   1.400000E+00   0.000000E+00   0.000000E+00
                           harm       158       156     8.440000E+02   1.385000E+00   0.000000E+00   0.000000E+00
                           harm       160       158     8.560000E+02   1.380000E+00   0.000000E+00   0.000000E+00
                           harm       160       169     8.940000E+02   1.419000E+00   0.000000E+00   0.000000E+00
                           harm       161       160     9.380000E+02   1.400000E+00   0.000000E+00   0.000000E+00
                           harm       163       161     9.380000E+02   1.400000E+00   0.000000E+00   0.000000E+00
                           harm       165       163     9.380000E+02   1.400000E+00   0.000000E+00   0.000000E+00
                           harm       167       165     9.380000E+02   1.400000E+00   0.000000E+00   0.000000E+00
                           harm       169       167     7.760000E+02   1.459000E+00   0.000000E+00   0.000000E+00
                           harm       170       153     6.340000E+02   1.522000E+00   0.000000E+00   0.000000E+00
                           harm       171       170     1.140000E+03   1.229000E+00   0.000000E+00   0.000000E+00
                           harm       172       170     9.800000E+02   1.335000E+00   0.000000E+00   0.000000E+00
                           harm       174       172     6.740000E+02   1.449000E+00   0.000000E+00   0.000000E+00
                           harm       175       174     5.200000E+02   1.526000E+00   0.000000E+00   0.000000E+00
                           harm       176       175     7.720000E+02   1.425000E+00   0.000000E+00   0.000000E+00
                           harm       178       179     1.140000E+03   1.229000E+00   0.000000E+00   0.000000E+00
                           harm       179       180     9.800000E+02   1.335000E+00   0.000000E+00   0.000000E+00
                           harm       180       182     6.740000E+02   1.449000E+00   0.000000E+00   0.000000E+00
                           harm       182       183     5.200000E+02   1.526000E+00   0.000000E+00   0.000000E+00
                           harm       182       186     6.340000E+02   1.522000E+00   0.000000E+00   0.000000E+00
                           harm       183       184     5.200000E+02   1.526000E+00   0.000000E+00   0.000000E+00
                           harm       183       185     5.200000E+02   1.526000E+00   0.000000E+00   0.000000E+00
                           harm       186       187     1.140000E+03   1.229000E+00   0.000000E+00   0.000000E+00
                           harm       186       188     9.800000E+02   1.335000E+00   0.000000E+00   0.000000E+00
                           harm       188       190     6.740000E+02   1.449000E+00   0.000000E+00   0.000000E+00
                           harm       190       191     6.340000E+02   1.522000E+00   0.000000E+00   0.000000E+00
                           harm       191       192     1.140000E+03   1.229000E+00   0.000000E+00   0.000000E+00
                           harm       191       193     9.800000E+02   1.335000E+00   0.000000E+00   0.000000E+00
                           harm       193       195     6.740000E+02   1.449000E+00   0.000000E+00   0.000000E+00
                           harm       195       196     5.200000E+02   1.526000E+00   0.000000E+00   0.000000E+00
                           harm       195       197     6.340000E+02   1.522000E+00   0.000000E+00   0.000000E+00
                           harm       197       198     1.140000E+03   1.229000E+00   0.000000E+00   0.000000E+00
                           harm       197       199     9.800000E+02   1.335000E+00   0.000000E+00   0.000000E+00
                           harm       199       201     6.740000E+02   1.449000E+00   0.000000E+00   0.000000E+00
                           harm       201       202     5.200000E+02   1.526000E+00   0.000000E+00   0.000000E+00
                           harm       201       206     6.340000E+02   1.522000E+00   0.000000E+00   0.000000E+00
                           harm       202       203     5.200000E+02   1.526000E+00   0.000000E+00   0.000000E+00
                           harm       203       204     5.200000E+02   1.526000E+00   0.000000E+00   0.000000E+00
                           harm       203       205     5.200000E+02   1.526000E+00   0.000000E+00   0.000000E+00
                           harm       206       207     1.140000E+03   1.229000E+00   0.000000E+00   0.000000E+00
                           harm       206       208     9.800000E+02   1.335000E+00   0.000000E+00   0.000000E+00
                           harm       208       210     6.740000E+02   1.449000E+00   0.000000E+00   0.000000E+00
                           harm       210       211     5.200000E+02   1.526000E+00   0.000000E+00   0.000000E+00
                           harm       210       212     6.340000E+02   1.522000E+00   0.000000E+00   0.000000E+00
                           harm       212       213     1.140000E+03   1.229000E+00   0.000000E+00   0.000000E+00
                           harm       212       214     9.800000E+02   1.335000E+00   0.000000E+00   0.000000E+00
                           harm       214       216     6.740000E+02   1.449000E+00   0.000000E+00   0.000000E+00
                           harm       216       217     5.200000E+02   1.526000E+00   0.000000E+00   0.000000E+00
                           harm       216       220     6.340000E+02   1.522000E+00   0.000000E+00   0.000000E+00
                           harm       217       218     5.200000E+02   1.526000E+00   0.000000E+00   0.000000E+00
                           harm       217       219     5.200000E+02   1.526000E+00   0.000000E+00   0.000000E+00
                           harm       220       221     1.140000E+03   1.229000E+00   0.000000E+00   0.000000E+00
                           harm       220       222     9.800000E+02   1.335000E+00   0.000000E+00   0.000000E+00
                           harm       222       224     6.740000E+02   1.449000E+00   0.000000E+00   0.000000E+00
                           harm       224       225     5.200000E+02   1.526000E+00   0.000000E+00   0.000000E+00
                           harm       224       228     6.340000E+02   1.522000E+00   0.000000E+00   0.000000E+00
                           harm       225       226     5.200000E+02   1.526000E+00   0.000000E+00   0.000000E+00
                           harm       225       227     5.200000E+02   1.526000E+00   0.000000E+00   0.000000E+00
                           harm       228       229     1.140000E+03   1.229000E+00   0.000000E+00   0.000000E+00
                           harm       228       230     9.800000E+02   1.335000E+00   0.000000E+00   0.000000E+00
                           harm       230       232     6.740000E+02   1.449000E+00   0.000000E+00   0.000000E+00
                           harm       232       233     5.200000E+02   1.526000E+00   0.000000E+00   0.000000E+00
                           harm       232       236     6.340000E+02   1.522000E+00   0.000000E+00   0.000000E+00
                           harm       233       234     5.200000E+02   1.526000E+00   0.000000E+00   0.000000E+00
                           harm       233       235     5.200000E+02   1.526000E+00   0.000000E+00   0.000000E+00
                           harm       236       237     1.140000E+03   1.229000E+00   0.000000E+00   0.000000E+00
                           harm       236       238     9.800000E+02   1.335000E+00   0.000000E+00   0.000000E+00
                           harm       238       240     6.740000E+02   1.449000E+00   0.000000E+00   0.000000E+00
                           harm       240       241     5.200000E+02   1.526000E+00   0.000000E+00   0.000000E+00
                           harm       240       257     6.340000E+02   1.522000E+00   0.000000E+00   0.000000E+00
                           harm       241       242     6.340000E+02   1.510000E+00   0.000000E+00   0.000000E+00
                           harm       242       243     9.380000E+02   1.400000E+00   0.000000E+00   0.000000E+00
                           harm       242       256     7.760000E+02   1.459000E+00   0.000000E+00   0.000000E+00
                           harm       243       245     8.440000E+02   1.385000E+00   0.000000E+00   0.000000E+00
                           harm       245       247     8.560000E+02   1.380000E+00   0.000000E+00   0.000000E+00
                           harm       247       248     9.380000E+02   1.400000E+00   0.000000E+00   0.000000E+00
                           harm       247       256     8.940000E+02   1.419000E+00   0.000000E+00   0.000000E+00
                           harm       248       250     9.380000E+02   1.400000E+00   0.000000E+00   0.000000E+00
                           harm       250       252     9.380000E+02   1.400000E+00   0.000000E+00   0.000000E+00
                           harm       252       254     9.380000E+02   1.400000E+00   0.000000E+00   0.000000E+00
                           harm       254       256     7.760000E+02   1.459000E+00   0.000000E+00   0.000000E+00
                           harm       257       258     1.140000E+03   1.229000E+00   0.000000E+00   0.000000E+00
                           harm       257       259     9.800000E+02   1.335000E+00   0.000000E+00   0.000000E+00
                           harm       259       261     6.740000E+02   1.449000E+00   0.000000E+00   0.000000E+00
                           harm       261       262     5.200000E+02   1.526000E+00   0.000000E+00   0.000000E+00
                           harm       261       266     6.340000E+02   1.522000E+00   0.000000E+00   0.000000E+00
                           harm       262       263     5.200000E+02   1.526000E+00   0.000000E+00   0.000000E+00
                           harm       263       264     5.200000E+02   1.526000E+00   0.000000E+00   0.000000E+00
                           harm       263       265     5.200000E+02   1.526000E+00   0.000000E+00   0.000000E+00
                           harm       266       267     1.140000E+03   1.229000E+00   0.000000E+00   0.000000E+00
                           harm       266       268     9.800000E+02   1.335000E+00   0.000000E+00   0.000000E+00
                           harm       268       270     6.740000E+02   1.449000E+00   0.000000E+00   0.000000E+00
                           harm       270       271     5.200000E+02   1.526000E+00   0.000000E+00   0.000000E+00
                           harm       270       287     6.340000E+02   1.522000E+00   0.000000E+00   0.000000E+00
                           harm       271       272     6.340000E+02   1.510000E+00   0.000000E+00   0.000000E+00
                           harm       272       273     9.380000E+02   1.400000E+00   0.000000E+00   0.000000E+00
                           harm       272       286     7.760000E+02   1.459000E+00   0.000000E+00   0.000000E+00
                           harm       273       275     8.440000E+02   1.385000E+00   0.000000E+00   0.000000E+00
                           harm       275       277     8.560000E+02   1.380000E+00   0.000000E+00   0.000000E+00
                           harm       277       278     9.380000E+02   1.400000E+00   0.000000E+00   0.000000E+00
                           harm       277       286     8.940000E+02   1.419000E+00   0.000000E+00   0.000000E+00
                           harm       278       280     9.380000E+02   1.400000E+00   0.000000E+00   0.000000E+00
                           harm       280       282     9.380000E+02   1.400000E+00   0.000000E+00   0.000000E+00
                           harm       282       284     9.380000E+02   1.400000E+00   0.000000E+00   0.000000E+00
                           harm       284       286     7.760000E+02   1.459000E+00   0.000000E+00   0.000000E+00
                           harm       287       288     1.140000E+03   1.229000E+00   0.000000E+00   0.000000E+00
                           harm       287       289     9.800000E+02   1.335000E+00   0.000000E+00   0.000000E+00
                           harm       289       291     6.740000E+02   1.449000E+00   0.000000E+00   0.000000E+00
                           harm       291       292     5.200000E+02   1.526000E+00   0.000000E+00   0.000000E+00
                           harm       291       296     6.340000E+02   1.522000E+00   0.000000E+00   0.000000E+00
                           harm       292       293     5.200000E+02   1.526000E+00   0.000000E+00   0.000000E+00
                           harm       293       294     5.200000E+02   1.526000E+00   0.000000E+00   0.000000E+00
                           harm       293       295     5.200000E+02   1.526000E+00   0.000000E+00   0.000000E+00
                           harm       296       297     1.140000E+03   1.229000E+00   0.000000E+00   0.000000E+00
                           harm       296       298     9.800000E+02   1.335000E+00   0.000000E+00   0.000000E+00
                           harm       298       300     6.740000E+02   1.449000E+00   0.000000E+00   0.000000E+00
                           harm       300       301     5.200000E+02   1.526000E+00   0.000000E+00   0.000000E+00
                           harm       300       317     6.340000E+02   1.522000E+00   0.000000E+00   0.000000E+00
                           harm       301       302     6.340000E+02   1.510000E+00   0.000000E+00   0.000000E+00
                           harm       302       303     9.380000E+02   1.400000E+00   0.000000E+00   0.000000E+00
                           harm       302       316     7.760000E+02   1.459000E+00   0.000000E+00   0.000000E+00
                           harm       303       305     8.440000E+02   1.385000E+00   0.000000E+00   0.000000E+00
                           harm       305       307     8.560000E+02   1.380000E+00   0.000000E+00   0.000000E+00
                           harm       307       308     9.380000E+02   1.400000E+00   0.000000E+00   0.000000E+00
                           harm       307       316     8.940000E+02   1.419000E+00   0.000000E+00   0.000000E+00
                           harm       308       310     9.380000E+02   1.400000E+00   0.000000E+00   0.000000E+00
                           harm       310       312     9.380000E+02   1.400000E+00   0.000000E+00   0.000000E+00
                           harm       312       314     9.380000E+02   1.400000E+00   0.000000E+00   0.000000E+00
                           harm       314       316     7.760000E+02   1.459000E+00   0.000000E+00   0.000000E+00
                           harm       317       318     1.140000E+03   1.229000E+00   0.000000E+00   0.000000E+00
                           harm       317       319     9.800000E+02   1.335000E+00   0.000000E+00   0.000000E+00
                           harm       319       321     6.740000E+02   1.449000E+00   0.000000E+00   0.000000E+00
                           harm       321       322     5.200000E+02   1.526000E+00   0.000000E+00   0.000000E+00
                           harm       321       326     6.340000E+02   1.522000E+00   0.000000E+00   0.000000E+00
                           harm       322       323     5.200000E+02   1.526000E+00   0.000000E+00   0.000000E+00
                           harm       323       324     5.200000E+02   1.526000E+00   0.000000E+00   0.000000E+00
                           harm       323       325     5.200000E+02   1.526000E+00   0.000000E+00   0.000000E+00
                           harm       326       327     1.140000E+03   1.229000E+00   0.000000E+00   0.000000E+00
                           harm       326       328     9.800000E+02   1.335000E+00   0.000000E+00   0.000000E+00
                           harm       328       330     6.740000E+02   1.449000E+00   0.000000E+00   0.000000E+00
                           harm       330       331     5.200000E+02   1.526000E+00   0.000000E+00   0.000000E+00
                           harm       330       347     6.340000E+02   1.522000E+00   0.000000E+00   0.000000E+00
                           harm       331       332     6.340000E+02   1.510000E+00   0.000000E+00   0.000000E+00
                           harm       332       333     9.380000E+02   1.400000E+00   0.000000E+00   0.000000E+00
                           harm       332       346     7.760000E+02   1.459000E+00   0.000000E+00   0.000000E+00
                           harm       333       335     8.440000E+02   1.385000E+00   0.000000E+00   0.000000E+00
                           harm       335       337     8.560000E+02   1.380000E+00   0.000000E+00   0.000000E+00
                           harm       337       338     9.380000E+02   1.400000E+00   0.000000E+00   0.000000E+00
                           harm       337       346     8.940000E+02   1.419000E+00   0.000000E+00   0.000000E+00
                           harm       338       340     9.380000E+02   1.400000E+00   0.000000E+00   0.000000E+00
                           harm       340       342     9.380000E+02   1.400000E+00   0.000000E+00   0.000000E+00
                           harm       342       344     9.380000E+02   1.400000E+00   0.000000E+00   0.000000E+00
                           harm       344       346     7.760000E+02   1.459000E+00   0.000000E+00   0.000000E+00
                           harm       347       348     1.140000E+03   1.229000E+00   0.000000E+00   0.000000E+00
                           harm       347       349     9.800000E+02   1.335000E+00   0.000000E+00   0.000000E+00
                           harm       349       351     6.740000E+02   1.449000E+00   0.000000E+00   0.000000E+00
                           harm       351       352     5.200000E+02   1.526000E+00   0.000000E+00   0.000000E+00
                           harm       352       353     7.720000E+02   1.425000E+00   0.000000E+00   0.000000E+00

 number of bond constraints             82


 constraint bond details:

                          index     index  bondlength

                              3         4    1.010000
                             11        12    1.010000
                             16        17    1.010000
                             22        23    1.010000
                             31        32    1.010000
                             37        38    1.010000
                             45        46    1.010000
                             53        54    1.010000
                             61        62    1.010000
                             66        67    1.080000
                             68        69    1.010000
                             71        72    1.080000
                             73        74    1.080000
                             75        76    1.080000
                             77        78    1.080000
                             82        83    1.010000
                             91        92    1.010000
                             96        97    1.080000
                             98        99    1.010000
                            101       102    1.080000
                            103       104    1.080000
                            105       106    1.080000
                            107       108    1.080000
                            112       113    1.010000
                            121       122    1.010000
                            126       127    1.080000
                            128       129    1.010000
                            131       132    1.080000
                            133       134    1.080000
                            135       136    1.080000
                            137       138    1.080000
                            142       143    1.010000
                            151       152    1.010000
                            156       157    1.080000
                            158       159    1.010000
                            161       162    1.080000
                            163       164    1.080000
                            165       166    1.080000
                            167       168    1.080000
                            172       173    1.010000
                            176       177    0.960000
                            180       181    1.010000
                            188       189    1.010000
                            193       194    1.010000
                            199       200    1.010000
                            208       209    1.010000
                            214       215    1.010000
                            222       223    1.010000
                            230       231    1.010000
                            238       239    1.010000
                            243       244    1.080000
                            245       246    1.010000
                            248       249    1.080000
                            250       251    1.080000
                            252       253    1.080000
                            254       255    1.080000
                            259       260    1.010000
                            268       269    1.010000
                            273       274    1.080000
                            275       276    1.010000
                            278       279    1.080000
                            280       281    1.080000
                            282       283    1.080000
                            284       285    1.080000
                            289       290    1.010000
                            298       299    1.010000
                            303       304    1.080000
                            305       306    1.010000
                            308       309    1.080000
                            310       311    1.080000
                            312       313    1.080000
                            314       315    1.080000
                            319       320    1.010000
                            328       329    1.010000
                            333       334    1.080000
                            335       336    1.010000
                            338       339    1.080000
                            340       341    1.080000
                            342       343    1.080000
                            344       345    1.080000
                            349       350    1.010000
                            353       354    0.960000

 number of bond angles                 560


 bond angle details:

                            key     index     index     index     f-const       angle

                           harm         1         2         3  1.6000E+02  122.900000    0.000000    0.000000    0.000000    0.000000
                           harm         2         3         4  7.0000E+01  119.800000    0.000000    0.000000    0.000000    0.000000
                           harm         2         3         5  1.0000E+02  121.900000    0.000000    0.000000    0.000000    0.000000
                           harm         4         3         5  7.6000E+01  118.400000    0.000000    0.000000    0.000000    0.000000
                           harm         3         5         6  1.6000E+02  109.700000    0.000000    0.000000    0.000000    0.000000
                           harm         3         5         9  1.2600E+02  110.100000    0.000000    0.000000    0.000000    0.000000
                           harm         6         5         9  1.2600E+02  111.100000    0.000000    0.000000    0.000000    0.000000
                           harm         5         6         7  1.2600E+02  111.500000    0.000000    0.000000    0.000000    0.000000
                           harm         5         6         8  1.2600E+02  111.500000    0.000000    0.000000    0.000000    0.000000
                           harm         7         6         8  1.2600E+02  111.500000    0.000000    0.000000    0.000000    0.000000
                           harm         5         9        10  1.6000E+02  120.400000    0.000000    0.000000    0.000000    0.000000
                           harm         5         9        11  1.4000E+02  116.600000    0.000000    0.000000    0.000000    0.000000
                           harm        10         9        11  1.6000E+02  122.900000    0.000000    0.000000    0.000000    0.000000
                           harm         9        11        12  7.0000E+01  119.800000    0.000000    0.000000    0.000000    0.000000
                           harm         9        11        13  1.0000E+02  121.900000    0.000000    0.000000    0.000000    0.000000
                           harm        12        11        13  7.6000E+01  118.400000    0.000000    0.000000    0.000000    0.000000
                           harm        11        13        14  1.6000E+02  110.300000    0.000000    0.000000    0.000000    0.000000
                           harm        13        14        15  1.6000E+02  120.400000    0.000000    0.000000    0.000000    0.000000
                           harm        13        14        16  1.4000E+02  116.600000    0.000000    0.000000    0.000000    0.000000
                           harm        15        14        16  1.6000E+02  122.900000    0.000000    0.000000    0.000000    0.000000
                           harm        14        16        17  7.0000E+01  119.800000    0.000000    0.000000    0.000000    0.000000
                           harm        14        16        18  1.0000E+02  121.900000    0.000000    0.000000    0.000000    0.000000
                           harm        17        16        18  7.6000E+01  118.400000    0.000000    0.000000    0.000000    0.000000
                           harm        16        18        19  1.6000E+02  109.500000    0.000000    0.000000    0.000000    0.000000
                           harm        16        18        20  1.2600E+02  110.100000    0.000000    0.000000    0.000000    0.000000
                           harm        19        18        20  1.2600E+02  111.100000    0.000000    0.000000    0.000000    0.000000
                           harm        18        20        21  1.6000E+02  120.400000    0.000000    0.000000    0.000000    0.000000
                           harm        18        20        22  1.4000E+02  116.600000    0.000000    0.000000    0.000000    0.000000
                           harm        21        20        22  1.6000E+02  122.900000    0.000000    0.000000    0.000000    0.000000
                           harm        20        22        23  7.0000E+01  119.800000    0.000000    0.000000    0.000000    0.000000
                           harm        20        22        24  1.0000E+02  121.900000    0.000000    0.000000    0.000000    0.000000
                           harm        23        22        24  7.6000E+01  118.400000    0.000000    0.000000    0.000000    0.000000
                           harm        22        24        25  1.6000E+02  109.700000    0.000000    0.000000    0.000000    0.000000
                           harm        22        24        29  1.2600E+02  110.100000    0.000000    0.000000    0.000000    0.000000
                           harm        25        24        29  1.2600E+02  111.100000    0.000000    0.000000    0.000000    0.000000
                           harm        24        25        26  1.2600E+02  112.400000    0.000000    0.000000    0.000000    0.000000
                           harm        25        26        27  1.2600E+02  111.500000    0.000000    0.000000    0.000000    0.000000
                           harm        25        26        28  1.2600E+02  111.500000    0.000000    0.000000    0.000000    0.000000
                           harm        27        26        28  1.2600E+02  111.500000    0.000000    0.000000    0.000000    0.000000
                           harm        24        29        30  1.6000E+02  120.400000    0.000000    0.000000    0.000000    0.000000
                           harm        24        29        31  1.4000E+02  116.600000    0.000000    0.000000    0.000000    0.000000
                           harm        30        29        31  1.6000E+02  122.900000    0.000000    0.000000    0.000000    0.000000
                           harm        29        31        32  7.0000E+01  119.800000    0.000000    0.000000    0.000000    0.000000
                           harm        29        31        33  1.0000E+02  121.900000    0.000000    0.000000    0.000000    0.000000
                           harm        32        31        33  7.6000E+01  118.400000    0.000000    0.000000    0.000000    0.000000
                           harm        31        33        34  1.6000E+02  109.500000    0.000000    0.000000    0.000000    0.000000
                           harm        31        33        35  1.2600E+02  110.100000    0.000000    0.000000    0.000000    0.000000
                           harm        34        33        35  1.2600E+02  111.100000    0.000000    0.000000    0.000000    0.000000
                           harm        33        35        36  1.6000E+02  120.400000    0.000000    0.000000    0.000000    0.000000
                           harm        33        35        37  1.4000E+02  116.600000    0.000000    0.000000    0.000000    0.000000
                           harm        36        35        37  1.6000E+02  122.900000    0.000000    0.000000    0.000000    0.000000
                           harm        35        37        38  7.0000E+01  119.800000    0.000000    0.000000    0.000000    0.000000
                           harm        35        37        39  1.0000E+02  121.900000    0.000000    0.000000    0.000000    0.000000
                           harm        37        39        40  1.6000E+02  109.700000    0.000000    0.000000    0.000000    0.000000
                           harm        37        39        43  1.2600E+02  110.100000    0.000000    0.000000    0.000000    0.000000
                           harm        38        37        39  7.6000E+01  118.400000    0.000000    0.000000    0.000000    0.000000
                           harm        39        40        41  1.2600E+02  111.500000    0.000000    0.000000    0.000000    0.000000
                           harm        39        40        42  1.2600E+02  111.500000    0.000000    0.000000    0.000000    0.000000
                           harm        39        43        44  1.6000E+02  120.400000    0.000000    0.000000    0.000000    0.000000
                           harm        40        39        43  1.2600E+02  111.100000    0.000000    0.000000    0.000000    0.000000
                           harm        41        40        42  1.2600E+02  111.500000    0.000000    0.000000    0.000000    0.000000
                           harm        39        43        45  1.4000E+02  116.600000    0.000000    0.000000    0.000000    0.000000
                           harm        44        43        45  1.6000E+02  122.900000    0.000000    0.000000    0.000000    0.000000
                           harm        43        45        46  7.0000E+01  119.800000    0.000000    0.000000    0.000000    0.000000
                           harm        43        45        47  1.0000E+02  121.900000    0.000000    0.000000    0.000000    0.000000
                           harm        45        47        48  1.6000E+02  109.700000    0.000000    0.000000    0.000000    0.000000
                           harm        45        47        51  1.2600E+02  110.100000    0.000000    0.000000    0.000000    0.000000
                           harm        46        45        47  7.6000E+01  118.400000    0.000000    0.000000    0.000000    0.000000
                           harm        47        48        49  1.2600E+02  111.500000    0.000000    0.000000    0.000000    0.000000
                           harm        47        48        50  1.2600E+02  111.500000    0.000000    0.000000    0.000000    0.000000
                           harm        47        51        52  1.6000E+02  120.400000    0.000000    0.000000    0.000000    0.000000
                           harm        48        47        51  1.2600E+02  111.100000    0.000000    0.000000    0.000000    0.000000
                           harm        49        48        50  1.2600E+02  111.500000    0.000000    0.000000    0.000000    0.000000
                           harm        47        51        53  1.4000E+02  116.600000    0.000000    0.000000    0.000000    0.000000
                           harm        52        51        53  1.6000E+02  122.900000    0.000000    0.000000    0.000000    0.000000
                           harm        51        53        54  7.0000E+01  119.800000    0.000000    0.000000    0.000000    0.000000
                           harm        51        53        55  1.0000E+02  121.900000    0.000000    0.000000    0.000000    0.000000
                           harm        53        55        56  1.6000E+02  109.700000    0.000000    0.000000    0.000000    0.000000
                           harm        53        55        59  1.2600E+02  110.100000    0.000000    0.000000    0.000000    0.000000
                           harm        54        53        55  7.6000E+01  118.400000    0.000000    0.000000    0.000000    0.000000
                           harm        55        56        57  1.2600E+02  111.500000    0.000000    0.000000    0.000000    0.000000
                           harm        55        56        58  1.2600E+02  111.500000    0.000000    0.000000    0.000000    0.000000
                           harm        55        59        60  1.6000E+02  120.400000    0.000000    0.000000    0.000000    0.000000
                           harm        56        55        59  1.2600E+02  111.100000    0.000000    0.000000    0.000000    0.000000
                           harm        57        56        58  1.2600E+02  111.500000    0.000000    0.000000    0.000000    0.000000
                           harm        55        59        61  1.4000E+02  116.600000    0.000000    0.000000    0.000000    0.000000
                           harm        60        59        61  1.6000E+02  122.900000    0.000000    0.000000    0.000000    0.000000
                           harm        59        61        62  7.0000E+01  119.800000    0.000000    0.000000    0.000000    0.000000
                           harm        59        61        63  1.0000E+02  121.900000    0.000000    0.000000    0.000000    0.000000
                           harm        61        63        64  1.6000E+02  109.700000    0.000000    0.000000    0.000000    0.000000
                           harm        61        63        80  1.2600E+02  110.100000    0.000000    0.000000    0.000000    0.000000
                           harm        62        61        63  7.6000E+01  118.400000    0.000000    0.000000    0.000000    0.000000
                           harm        63        64        65  1.2600E+02  114.000000    0.000000    0.000000    0.000000    0.000000
                           harm        63        80        81  1.6000E+02  120.400000    0.000000    0.000000    0.000000    0.000000
                           harm        64        65        66  1.4000E+02  120.000000    0.000000    0.000000    0.000000    0.000000
                           harm        64        65        79  1.4000E+02  128.600000    0.000000    0.000000    0.000000    0.000000
                           harm        64        63        80  1.2600E+02  111.100000    0.000000    0.000000    0.000000    0.000000
                           harm        65        66        67  7.0000E+01  120.000000    0.000000    0.000000    0.000000    0.000000
                           harm        65        66        68  1.4000E+02  108.750000    0.000000    0.000000    0.000000    0.000000
                           harm        65        79        70  1.7000E+02  116.200000    0.000000    0.000000    0.000000    0.000000
                           harm        65        79        77  1.7000E+02  134.900000    0.000000    0.000000    0.000000    0.000000
                           harm        66        68        69  7.0000E+01  126.350000    0.000000    0.000000    0.000000    0.000000
                           harm        66        68        70  1.4000E+02  111.600000    0.000000    0.000000    0.000000    0.000000
                           harm        66        65        79  1.7000E+02  120.000000    0.000000    0.000000    0.000000    0.000000
                           harm        67        66        68  7.0000E+01  120.000000    0.000000    0.000000    0.000000    0.000000
                           harm        68        70        71  1.4000E+02  132.800000    0.000000    0.000000    0.000000    0.000000
                           harm        68        70        79  1.4000E+02  104.400000    0.000000    0.000000    0.000000    0.000000
                           harm        69        68        70  7.0000E+01  124.200000    0.000000    0.000000    0.000000    0.000000
                           harm        70        71        72  7.0000E+01  120.000000    0.000000    0.000000    0.000000    0.000000
                           harm        70        71        73  1.7000E+02  120.000000    0.000000    0.000000    0.000000    0.000000
                           harm        70        79        77  1.7000E+02  116.200000    0.000000    0.000000    0.000000    0.000000
                           harm        71        73        74  7.0000E+01  120.000000    0.000000    0.000000    0.000000    0.000000
                           harm        71        73        75  1.7000E+02  120.000000    0.000000    0.000000    0.000000    0.000000
                           harm        71        70        79  1.7000E+02  122.700000    0.000000    0.000000    0.000000    0.000000
                           harm        72        71        73  7.0000E+01  120.000000    0.000000    0.000000    0.000000    0.000000
                           harm        73        75        76  7.0000E+01  120.000000    0.000000    0.000000    0.000000    0.000000
                           harm        73        75        77  1.7000E+02  120.000000    0.000000    0.000000    0.000000    0.000000
                           harm        74        73        75  7.0000E+01  120.000000    0.000000    0.000000    0.000000    0.000000
                           harm        75        77        78  7.0000E+01  120.000000    0.000000    0.000000    0.000000    0.000000
                           harm        75        77        79  1.7000E+02  120.000000    0.000000    0.000000    0.000000    0.000000
                           harm        76        75        77  7.0000E+01  120.000000    0.000000    0.000000    0.000000    0.000000
                           harm        78        77        79  7.0000E+01  120.000000    0.000000    0.000000    0.000000    0.000000
                           harm        63        80        82  1.4000E+02  116.600000    0.000000    0.000000    0.000000    0.000000
                           harm        81        80        82  1.6000E+02  122.900000    0.000000    0.000000    0.000000    0.000000
                           harm        80        82        83  7.0000E+01  119.800000    0.000000    0.000000    0.000000    0.000000
                           harm        80        82        84  1.0000E+02  121.900000    0.000000    0.000000    0.000000    0.000000
                           harm        82        84        85  1.6000E+02  109.700000    0.000000    0.000000    0.000000    0.000000
                           harm        82        84        89  1.2600E+02  110.100000    0.000000    0.000000    0.000000    0.000000
                           harm        83        82        84  7.6000E+01  118.400000    0.000000    0.000000    0.000000    0.000000
                           harm        84        85        86  1.2600E+02  112.400000    0.000000    0.000000    0.000000    0.000000
                           harm        84        89        90  1.6000E+02  120.400000    0.000000    0.000000    0.000000    0.000000
                           harm        85        86        87  1.2600E+02  111.500000    0.000000    0.000000    0.000000    0.000000
                           harm        85        86        88  1.2600E+02  111.500000    0.000000    0.000000    0.000000    0.000000
                           harm        85        84        89  1.2600E+02  111.100000    0.000000    0.000000    0.000000    0.000000
                           harm        87        86        88  1.2600E+02  111.500000    0.000000    0.000000    0.000000    0.000000
                           harm        84        89        91  1.4000E+02  116.600000    0.000000    0.000000    0.000000    0.000000
                           harm        90        89        91  1.6000E+02  122.900000    0.000000    0.000000    0.000000    0.000000
                           harm        89        91        92  7.0000E+01  119.800000    0.000000    0.000000    0.000000    0.000000
                           harm        89        91        93  1.0000E+02  121.900000    0.000000    0.000000    0.000000    0.000000
                           harm        91        93        94  1.6000E+02  109.700000    0.000000    0.000000    0.000000    0.000000
                           harm        91        93       110  1.2600E+02  110.100000    0.000000    0.000000    0.000000    0.000000
                           harm        92        91        93  7.6000E+01  118.400000    0.000000    0.000000    0.000000    0.000000
                           harm        93        94        95  1.2600E+02  114.000000    0.000000    0.000000    0.000000    0.000000
                           harm        93       110       111  1.6000E+02  120.400000    0.000000    0.000000    0.000000    0.000000
                           harm        94        95        96  1.4000E+02  120.000000    0.000000    0.000000    0.000000    0.000000
                           harm        94        95       109  1.4000E+02  128.600000    0.000000    0.000000    0.000000    0.000000
                           harm        94        93       110  1.2600E+02  111.100000    0.000000    0.000000    0.000000    0.000000
                           harm        95        96        97  7.0000E+01  120.000000    0.000000    0.000000    0.000000    0.000000
                           harm        95        96        98  1.4000E+02  108.750000    0.000000    0.000000    0.000000    0.000000
                           harm        95       109       100  1.7000E+02  116.200000    0.000000    0.000000    0.000000    0.000000
                           harm        95       109       107  1.7000E+02  134.900000    0.000000    0.000000    0.000000    0.000000
                           harm        96        98        99  7.0000E+01  126.350000    0.000000    0.000000    0.000000    0.000000
                           harm        96        98       100  1.4000E+02  111.600000    0.000000    0.000000    0.000000    0.000000
                           harm        96        95       109  1.7000E+02  120.000000    0.000000    0.000000    0.000000    0.000000
                           harm        97        96        98  7.0000E+01  120.000000    0.000000    0.000000    0.000000    0.000000
                           harm        98       100       101  1.4000E+02  132.800000    0.000000    0.000000    0.000000    0.000000
                           harm        98       100       109  1.4000E+02  104.400000    0.000000    0.000000    0.000000    0.000000
                           harm        99        98       100  7.0000E+01  124.200000    0.000000    0.000000    0.000000    0.000000
                           harm       100       101       102  7.0000E+01  120.000000    0.000000    0.000000    0.000000    0.000000
                           harm       100       101       103  1.7000E+02  120.000000    0.000000    0.000000    0.000000    0.000000
                           harm       100       109       107  1.7000E+02  116.200000    0.000000    0.000000    0.000000    0.000000
                           harm       101       103       104  7.0000E+01  120.000000    0.000000    0.000000    0.000000    0.000000
                           harm       101       103       105  1.7000E+02  120.000000    0.000000    0.000000    0.000000    0.000000
                           harm       101       100       109  1.7000E+02  122.700000    0.000000    0.000000    0.000000    0.000000
                           harm       102       101       103  7.0000E+01  120.000000    0.000000    0.000000    0.000000    0.000000
                           harm       103       105       106  7.0000E+01  120.000000    0.000000    0.000000    0.000000    0.000000
                           harm       103       105       107  1.7000E+02  120.000000    0.000000    0.000000    0.000000    0.000000
                           harm       104       103       105  7.0000E+01  120.000000    0.000000    0.000000    0.000000    0.000000
                           harm       105       107       108  7.0000E+01  120.000000    0.000000    0.000000    0.000000    0.000000
                           harm       105       107       109  1.7000E+02  120.000000    0.000000    0.000000    0.000000    0.000000
                           harm       106       105       107  7.0000E+01  120.000000    0.000000    0.000000    0.000000    0.000000
                           harm       108       107       109  7.0000E+01  120.000000    0.000000    0.000000    0.000000    0.000000
                           harm        93       110       112  1.4000E+02  116.600000    0.000000    0.000000    0.000000    0.000000
                           harm       111       110       112  1.6000E+02  122.900000    0.000000    0.000000    0.000000    0.000000
                           harm       110       112       113  7.0000E+01  119.800000    0.000000    0.000000    0.000000    0.000000
                           harm       110       112       114  1.0000E+02  121.900000    0.000000    0.000000    0.000000    0.000000
                           harm       112       114       115  1.6000E+02  109.700000    0.000000    0.000000    0.000000    0.000000
                           harm       112       114       119  1.2600E+02  110.100000    0.000000    0.000000    0.000000    0.000000
                           harm       113       112       114  7.6000E+01  118.400000    0.000000    0.000000    0.000000    0.000000
                           harm       114       115       116  1.2600E+02  112.400000    0.000000    0.000000    0.000000    0.000000
                           harm       114       119       120  1.6000E+02  120.400000    0.000000    0.000000    0.000000    0.000000
                           harm       115       116       117  1.2600E+02  111.500000    0.000000    0.000000    0.000000    0.000000
                           harm       115       116       118  1.2600E+02  111.500000    0.000000    0.000000    0.000000    0.000000
                           harm       115       114       119  1.2600E+02  111.100000    0.000000    0.000000    0.000000    0.000000
                           harm       117       116       118  1.2600E+02  111.500000    0.000000    0.000000    0.000000    0.000000
                           harm       114       119       121  1.4000E+02  116.600000    0.000000    0.000000    0.000000    0.000000
                           harm       120       119       121  1.6000E+02  122.900000    0.000000    0.000000    0.000000    0.000000
                           harm       119       121       122  7.0000E+01  119.800000    0.000000    0.000000    0.000000    0.000000
                           harm       119       121       123  1.0000E+02  121.900000    0.000000    0.000000    0.000000    0.000000
                           harm       121       123       124  1.6000E+02  109.700000    0.000000    0.000000    0.000000    0.000000
                           harm       121       123       140  1.2600E+02  110.100000    0.000000    0.000000    0.000000    0.000000
                           harm       122       121       123  7.6000E+01  118.400000    0.000000    0.000000    0.000000    0.000000
                           harm       123       124       125  1.2600E+02  114.000000    0.000000    0.000000    0.000000    0.000000
                           harm       123       140       141  1.6000E+02  120.400000    0.000000    0.000000    0.000000    0.000000
                           harm       124       125       126  1.4000E+02  120.000000    0.000000    0.000000    0.000000    0.000000
                           harm       124       125       139  1.4000E+02  128.600000    0.000000    0.000000    0.000000    0.000000
                           harm       124       123       140  1.2600E+02  111.100000    0.000000    0.000000    0.000000    0.000000
                           harm       125       126       127  7.0000E+01  120.000000    0.000000    0.000000    0.000000    0.000000
                           harm       125       126       128  1.4000E+02  108.750000    0.000000    0.000000    0.000000    0.000000
                           harm       125       139       130  1.7000E+02  116.200000    0.000000    0.000000    0.000000    0.000000
                           harm       125       139       137  1.7000E+02  134.900000    0.000000    0.000000    0.000000    0.000000
                           harm       126       128       129  7.0000E+01  126.350000    0.000000    0.000000    0.000000    0.000000
                           harm       126       128       130  1.4000E+02  111.600000    0.000000    0.000000    0.000000    0.000000
                           harm       126       125       139  1.7000E+02  120.000000    0.000000    0.000000    0.000000    0.000000
                           harm       127       126       128  7.0000E+01  120.000000    0.000000    0.000000    0.000000    0.000000
                           harm       128       130       131  1.4000E+02  132.800000    0.000000    0.000000    0.000000    0.000000
                           harm       128       130       139  1.4000E+02  104.400000    0.000000    0.000000    0.000000    0.000000
                           harm       129       128       130  7.0000E+01  124.200000    0.000000    0.000000    0.000000    0.000000
                           harm       130       131       132  7.0000E+01  120.000000    0.000000    0.000000    0.000000    0.000000
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                           harm       264       263       265  1.2600E+02  111.500000    0.000000    0.000000    0.000000    0.000000
                           harm       261       266       268  1.4000E+02  116.600000    0.000000    0.000000    0.000000    0.000000
                           harm       267       266       268  1.6000E+02  122.900000    0.000000    0.000000    0.000000    0.000000
                           harm       266       268       269  7.0000E+01  119.800000    0.000000    0.000000    0.000000    0.000000
                           harm       266       268       270  1.0000E+02  121.900000    0.000000    0.000000    0.000000    0.000000
                           harm       268       270       271  1.6000E+02  109.700000    0.000000    0.000000    0.000000    0.000000
                           harm       268       270       287  1.2600E+02  110.100000    0.000000    0.000000    0.000000    0.000000
                           harm       269       268       270  7.6000E+01  118.400000    0.000000    0.000000    0.000000    0.000000
                           harm       270       271       272  1.2600E+02  114.000000    0.000000    0.000000    0.000000    0.000000
                           harm       270       287       288  1.6000E+02  120.400000    0.000000    0.000000    0.000000    0.000000
                           harm       271       272       273  1.4000E+02  120.000000    0.000000    0.000000    0.000000    0.000000
                           harm       271       272       286  1.4000E+02  128.600000    0.000000    0.000000    0.000000    0.000000
                           harm       271       270       287  1.2600E+02  111.100000    0.000000    0.000000    0.000000    0.000000
                           harm       272       273       274  7.0000E+01  120.000000    0.000000    0.000000    0.000000    0.000000
                           harm       272       273       275  1.4000E+02  108.750000    0.000000    0.000000    0.000000    0.000000
                           harm       272       286       277  1.7000E+02  116.200000    0.000000    0.000000    0.000000    0.000000
                           harm       272       286       284  1.7000E+02  134.900000    0.000000    0.000000    0.000000    0.000000
                           harm       273       275       276  7.0000E+01  126.350000    0.000000    0.000000    0.000000    0.000000
                           harm       273       275       277  1.4000E+02  111.600000    0.000000    0.000000    0.000000    0.000000
                           harm       273       272       286  1.7000E+02  120.000000    0.000000    0.000000    0.000000    0.000000
                           harm       274       273       275  7.0000E+01  120.000000    0.000000    0.000000    0.000000    0.000000
                           harm       275       277       278  1.4000E+02  132.800000    0.000000    0.000000    0.000000    0.000000
                           harm       275       277       286  1.4000E+02  104.400000    0.000000    0.000000    0.000000    0.000000
                           harm       276       275       277  7.0000E+01  124.200000    0.000000    0.000000    0.000000    0.000000
                           harm       277       278       279  7.0000E+01  120.000000    0.000000    0.000000    0.000000    0.000000
                           harm       277       278       280  1.7000E+02  120.000000    0.000000    0.000000    0.000000    0.000000
                           harm       277       286       284  1.7000E+02  116.200000    0.000000    0.000000    0.000000    0.000000
                           harm       278       280       281  7.0000E+01  120.000000    0.000000    0.000000    0.000000    0.000000
                           harm       278       280       282  1.7000E+02  120.000000    0.000000    0.000000    0.000000    0.000000
                           harm       278       277       286  1.7000E+02  122.700000    0.000000    0.000000    0.000000    0.000000
                           harm       279       278       280  7.0000E+01  120.000000    0.000000    0.000000    0.000000    0.000000
                           harm       280       282       283  7.0000E+01  120.000000    0.000000    0.000000    0.000000    0.000000
                           harm       280       282       284  1.7000E+02  120.000000    0.000000    0.000000    0.000000    0.000000
                           harm       281       280       282  7.0000E+01  120.000000    0.000000    0.000000    0.000000    0.000000
                           harm       282       284       285  7.0000E+01  120.000000    0.000000    0.000000    0.000000    0.000000
                           harm       282       284       286  1.7000E+02  120.000000    0.000000    0.000000    0.000000    0.000000
                           harm       283       282       284  7.0000E+01  120.000000    0.000000    0.000000    0.000000    0.000000
                           harm       285       284       286  7.0000E+01  120.000000    0.000000    0.000000    0.000000    0.000000
                           harm       270       287       289  1.4000E+02  116.600000    0.000000    0.000000    0.000000    0.000000
                           harm       288       287       289  1.6000E+02  122.900000    0.000000    0.000000    0.000000    0.000000
                           harm       287       289       290  7.0000E+01  119.800000    0.000000    0.000000    0.000000    0.000000
                           harm       287       289       291  1.0000E+02  121.900000    0.000000    0.000000    0.000000    0.000000
                           harm       289       291       292  1.6000E+02  109.700000    0.000000    0.000000    0.000000    0.000000
                           harm       289       291       296  1.2600E+02  110.100000    0.000000    0.000000    0.000000    0.000000
                           harm       290       289       291  7.6000E+01  118.400000    0.000000    0.000000    0.000000    0.000000
                           harm       291       292       293  1.2600E+02  112.400000    0.000000    0.000000    0.000000    0.000000
                           harm       291       296       297  1.6000E+02  120.400000    0.000000    0.000000    0.000000    0.000000
                           harm       292       293       294  1.2600E+02  111.500000    0.000000    0.000000    0.000000    0.000000
                           harm       292       293       295  1.2600E+02  111.500000    0.000000    0.000000    0.000000    0.000000
                           harm       292       291       296  1.2600E+02  111.100000    0.000000    0.000000    0.000000    0.000000
                           harm       294       293       295  1.2600E+02  111.500000    0.000000    0.000000    0.000000    0.000000
                           harm       291       296       298  1.4000E+02  116.600000    0.000000    0.000000    0.000000    0.000000
                           harm       297       296       298  1.6000E+02  122.900000    0.000000    0.000000    0.000000    0.000000
                           harm       296       298       299  7.0000E+01  119.800000    0.000000    0.000000    0.000000    0.000000
                           harm       296       298       300  1.0000E+02  121.900000    0.000000    0.000000    0.000000    0.000000
                           harm       298       300       301  1.6000E+02  109.700000    0.000000    0.000000    0.000000    0.000000
                           harm       298       300       317  1.2600E+02  110.100000    0.000000    0.000000    0.000000    0.000000
                           harm       299       298       300  7.6000E+01  118.400000    0.000000    0.000000    0.000000    0.000000
                           harm       300       301       302  1.2600E+02  114.000000    0.000000    0.000000    0.000000    0.000000
                           harm       300       317       318  1.6000E+02  120.400000    0.000000    0.000000    0.000000    0.000000
                           harm       301       302       303  1.4000E+02  120.000000    0.000000    0.000000    0.000000    0.000000
                           harm       301       302       316  1.4000E+02  128.600000    0.000000    0.000000    0.000000    0.000000
                           harm       301       300       317  1.2600E+02  111.100000    0.000000    0.000000    0.000000    0.000000
                           harm       302       303       304  7.0000E+01  120.000000    0.000000    0.000000    0.000000    0.000000
                           harm       302       303       305  1.4000E+02  108.750000    0.000000    0.000000    0.000000    0.000000
                           harm       302       316       307  1.7000E+02  116.200000    0.000000    0.000000    0.000000    0.000000
                           harm       302       316       314  1.7000E+02  134.900000    0.000000    0.000000    0.000000    0.000000
                           harm       303       305       306  7.0000E+01  126.350000    0.000000    0.000000    0.000000    0.000000
                           harm       303       305       307  1.4000E+02  111.600000    0.000000    0.000000    0.000000    0.000000
                           harm       303       302       316  1.7000E+02  120.000000    0.000000    0.000000    0.000000    0.000000
                           harm       304       303       305  7.0000E+01  120.000000    0.000000    0.000000    0.000000    0.000000
                           harm       305       307       308  1.4000E+02  132.800000    0.000000    0.000000    0.000000    0.000000
                           harm       305       307       316  1.4000E+02  104.400000    0.000000    0.000000    0.000000    0.000000
                           harm       306       305       307  7.0000E+01  124.200000    0.000000    0.000000    0.000000    0.000000
                           harm       307       308       309  7.0000E+01  120.000000    0.000000    0.000000    0.000000    0.000000
                           harm       307       308       310  1.7000E+02  120.000000    0.000000    0.000000    0.000000    0.000000
                           harm       307       316       314  1.7000E+02  116.200000    0.000000    0.000000    0.000000    0.000000
                           harm       308       310       311  7.0000E+01  120.000000    0.000000    0.000000    0.000000    0.000000
                           harm       308       310       312  1.7000E+02  120.000000    0.000000    0.000000    0.000000    0.000000
                           harm       308       307       316  1.7000E+02  122.700000    0.000000    0.000000    0.000000    0.000000
                           harm       309       308       310  7.0000E+01  120.000000    0.000000    0.000000    0.000000    0.000000
                           harm       310       312       313  7.0000E+01  120.000000    0.000000    0.000000    0.000000    0.000000
                           harm       310       312       314  1.7000E+02  120.000000    0.000000    0.000000    0.000000    0.000000
                           harm       311       310       312  7.0000E+01  120.000000    0.000000    0.000000    0.000000    0.000000
                           harm       312       314       315  7.0000E+01  120.000000    0.000000    0.000000    0.000000    0.000000
                           harm       312       314       316  1.7000E+02  120.000000    0.000000    0.000000    0.000000    0.000000
                           harm       313       312       314  7.0000E+01  120.000000    0.000000    0.000000    0.000000    0.000000
                           harm       315       314       316  7.0000E+01  120.000000    0.000000    0.000000    0.000000    0.000000
                           harm       300       317       319  1.4000E+02  116.600000    0.000000    0.000000    0.000000    0.000000
                           harm       318       317       319  1.6000E+02  122.900000    0.000000    0.000000    0.000000    0.000000
                           harm       317       319       320  7.0000E+01  119.800000    0.000000    0.000000    0.000000    0.000000
                           harm       317       319       321  1.0000E+02  121.900000    0.000000    0.000000    0.000000    0.000000
                           harm       319       321       322  1.6000E+02  109.700000    0.000000    0.000000    0.000000    0.000000
                           harm       319       321       326  1.2600E+02  110.100000    0.000000    0.000000    0.000000    0.000000
                           harm       320       319       321  7.6000E+01  118.400000    0.000000    0.000000    0.000000    0.000000
                           harm       321       322       323  1.2600E+02  112.400000    0.000000    0.000000    0.000000    0.000000
                           harm       321       326       327  1.6000E+02  120.400000    0.000000    0.000000    0.000000    0.000000
                           harm       322       323       324  1.2600E+02  111.500000    0.000000    0.000000    0.000000    0.000000
                           harm       322       323       325  1.2600E+02  111.500000    0.000000    0.000000    0.000000    0.000000
                           harm       322       321       326  1.2600E+02  111.100000    0.000000    0.000000    0.000000    0.000000
                           harm       324       323       325  1.2600E+02  111.500000    0.000000    0.000000    0.000000    0.000000
                           harm       321       326       328  1.4000E+02  116.600000    0.000000    0.000000    0.000000    0.000000
                           harm       327       326       328  1.6000E+02  122.900000    0.000000    0.000000    0.000000    0.000000
                           harm       326       328       329  7.0000E+01  119.800000    0.000000    0.000000    0.000000    0.000000
                           harm       326       328       330  1.0000E+02  121.900000    0.000000    0.000000    0.000000    0.000000
                           harm       328       330       331  1.6000E+02  109.700000    0.000000    0.000000    0.000000    0.000000
                           harm       328       330       347  1.2600E+02  110.100000    0.000000    0.000000    0.000000    0.000000
                           harm       329       328       330  7.6000E+01  118.400000    0.000000    0.000000    0.000000    0.000000
                           harm       330       331       332  1.2600E+02  114.000000    0.000000    0.000000    0.000000    0.000000
                           harm       330       347       348  1.6000E+02  120.400000    0.000000    0.000000    0.000000    0.000000
                           harm       331       332       333  1.4000E+02  120.000000    0.000000    0.000000    0.000000    0.000000
                           harm       331       332       346  1.4000E+02  128.600000    0.000000    0.000000    0.000000    0.000000
                           harm       331       330       347  1.2600E+02  111.100000    0.000000    0.000000    0.000000    0.000000
                           harm       332       333       334  7.0000E+01  120.000000    0.000000    0.000000    0.000000    0.000000
                           harm       332       333       335  1.4000E+02  108.750000    0.000000    0.000000    0.000000    0.000000
                           harm       332       346       337  1.7000E+02  116.200000    0.000000    0.000000    0.000000    0.000000
                           harm       332       346       344  1.7000E+02  134.900000    0.000000    0.000000    0.000000    0.000000
                           harm       333       335       336  7.0000E+01  126.350000    0.000000    0.000000    0.000000    0.000000
                           harm       333       335       337  1.4000E+02  111.600000    0.000000    0.000000    0.000000    0.000000
                           harm       333       332       346  1.7000E+02  120.000000    0.000000    0.000000    0.000000    0.000000
                           harm       334       333       335  7.0000E+01  120.000000    0.000000    0.000000    0.000000    0.000000
                           harm       335       337       338  1.4000E+02  132.800000    0.000000    0.000000    0.000000    0.000000
                           harm       335       337       346  1.4000E+02  104.400000    0.000000    0.000000    0.000000    0.000000
                           harm       336       335       337  7.0000E+01  124.200000    0.000000    0.000000    0.000000    0.000000
                           harm       337       338       339  7.0000E+01  120.000000    0.000000    0.000000    0.000000    0.000000
                           harm       337       338       340  1.7000E+02  120.000000    0.000000    0.000000    0.000000    0.000000
                           harm       337       346       344  1.7000E+02  116.200000    0.000000    0.000000    0.000000    0.000000
                           harm       338       340       341  7.0000E+01  120.000000    0.000000    0.000000    0.000000    0.000000
                           harm       338       340       342  1.7000E+02  120.000000    0.000000    0.000000    0.000000    0.000000
                           harm       338       337       346  1.7000E+02  122.700000    0.000000    0.000000    0.000000    0.000000
                           harm       339       338       340  7.0000E+01  120.000000    0.000000    0.000000    0.000000    0.000000
                           harm       340       342       343  7.0000E+01  120.000000    0.000000    0.000000    0.000000    0.000000
                           harm       340       342       344  1.7000E+02  120.000000    0.000000    0.000000    0.000000    0.000000
                           harm       341       340       342  7.0000E+01  120.000000    0.000000    0.000000    0.000000    0.000000
                           harm       342       344       345  7.0000E+01  120.000000    0.000000    0.000000    0.000000    0.000000
                           harm       342       344       346  1.7000E+02  120.000000    0.000000    0.000000    0.000000    0.000000
                           harm       343       342       344  7.0000E+01  120.000000    0.000000    0.000000    0.000000    0.000000
                           harm       345       344       346  7.0000E+01  120.000000    0.000000    0.000000    0.000000    0.000000
                           harm       330       347       349  1.4000E+02  116.600000    0.000000    0.000000    0.000000    0.000000
                           harm       348       347       349  1.6000E+02  122.900000    0.000000    0.000000    0.000000    0.000000
                           harm       347       349       350  7.0000E+01  119.800000    0.000000    0.000000    0.000000    0.000000
                           harm       347       349       351  1.0000E+02  121.900000    0.000000    0.000000    0.000000    0.000000
                           harm       349       351       352  1.6000E+02  111.200000    0.000000    0.000000    0.000000    0.000000
                           harm       350       349       351  7.6000E+01  118.400000    0.000000    0.000000    0.000000    0.000000
                           harm       351       352       353  1.6000E+02  109.500000    0.000000    0.000000    0.000000    0.000000
                           harm       352       353       354  1.1000E+02  108.500000    0.000000    0.000000    0.000000    0.000000

 molecular species type                  2


 name of species:             TIP3P water                             

 number of molecules                  4012

 number of atoms/sites                   3


 atomic characteristics:

                      site     name          mass        charge    repeat    freeze   chg grp
                       355     OW          16.00000    -0.83400         1         0         1
                       356     HW           1.00800     0.41700         2         0         1

 number of bond constraints              3


 constraint bond details:

                          index     index  bondlength

                              1         2    0.957200
                              1         3    0.957200
                              2         3    1.517000


 number of specified pair potentials       190


                atom 1  atom 2      key                              parameters


                O       O         lj       2.10000E-01  2.96000E+00
                O       CS        lj       1.48530E-01  3.33160E+00
                O       N         lj       1.88945E-01  3.10160E+00
                O       H         lj       0.00000E+00  0.00000E+00
                O       CH        lj       1.29620E-01  3.35380E+00
                O       CZ        lj       1.29620E-01  3.37570E+00
                O       C3        lj       1.83313E-01  3.40200E+00
                O       C         lj       1.48530E-01  3.33160E+00
                O       C2        lj       1.57426E-01  3.39900E+00
                O       HK        lj       7.93600E-02  2.67600E+00
                O       OH        lj       1.88950E-01  3.01440E+00
                O       HO        lj       0.00000E+00  0.00000E+00
                O       OW        lj       1.78690E-01  3.05380E+00
                O       HW        lj       0.00000E+00  0.00000E+00
                O       CQ        lj       1.57400E-01  3.35378E+00
                O       CK        lj       1.21200E-01  3.24160E+00
                O       NA        lj       1.88945E-01  3.10160E+00
                O       CN        lj       1.74500E-01  3.33160E+00
                O       CB        lj       1.74500E-01  3.33164E+00
                CS      CS        lj       1.05000E-01  3.74990E+00
                CS      N         lj       1.33598E-01  3.49107E+00
                CS      H         lj       0.00000E+00  0.00000E+00
                CS      CH        lj       9.16500E-02  3.77490E+00
                CS      CZ        lj       9.16500E-02  3.79967E+00
                CS      C3        lj       4.10000E-01  3.16060E+00
                CS      C         lj       1.05000E-01  3.75000E+00
                CS      C2        lj       1.13140E-01  3.82670E+00
                CS      HK        lj       5.61100E-02  3.01252E+00
                CS      OH        lj       1.33610E-01  3.39300E+00
                CS      HO        lj       0.00000E+00  0.00000E+00
                CS      OW        lj       1.26350E-01  3.43734E+00
                CS      HW        lj       0.00000E+00  0.00000E+00
                CS      CQ        lj       1.13140E-01  3.77500E+00
                CS      CK        lj       8.57000E-02  3.64860E+00
                CS      NA        lj       1.33600E-01  3.49107E+00
                CS      CN        lj       1.23400E-01  3.75000E+00
                CS      CB        lj       1.23400E-01  3.75000E+00
                N       N         lj       1.70000E-01  3.25000E+00
                N       H         lj       0.00000E+00  0.00000E+00
                N       CH        lj       1.16600E-01  3.51430E+00
                N       CZ        lj       1.16600E-01  3.53730E+00
                N       C3        lj       1.65000E-01  3.56470E+00
                N       C         lj       1.33600E-01  3.49100E+00
                N       C2        lj       1.41600E-01  3.56250E+00
                N       HK        lj       7.14000E-02  2.80450E+00
                N       OH        lj       1.70000E-01  3.15870E+00
                N       HO        lj       0.00000E+00  0.00000E+00
                N       OW        lj       1.60700E-01  3.20000E+00
                N       HW        lj       0.00000E+00  0.00000E+00
                N       CQ        lj       1.41630E-01  3.51425E+00
                N       CK        lj       1.09070E-01  3.39670E+00
                N       NA        lj       1.70000E-01  3.25000E+00
                N       CN        lj       1.57000E-01  3.49100E+00
                N       CB        lj       1.57000E-01  3.49100E+00
                H       H         lj       0.00000E+00  0.00000E+00
                H       CH        lj       0.00000E+00  0.00000E+00
                H       CZ        lj       0.00000E+00  0.00000E+00
                H       C3        lj       0.00000E+00  0.00000E+00
                H       C         lj       0.00000E+00  0.00000E+00
                H       C2        lj       0.00000E+00  0.00000E+00
                H       HK        lj       0.00000E+00  0.00000E+00
                H       OH        lj       0.00000E+00  0.00000E+00
                H       HO        lj       0.00000E+00  0.00000E+00
                H       OW        lj       0.00000E+00  0.00000E+00
                H       HW        lj       0.00000E+00  0.00000E+00
                H       CQ        lj       0.00000E+00  0.00000E+00
                H       CK        lj       0.00000E+00  0.00000E+00
                H       NA        lj       0.00000E+00  0.00000E+00
                H       CN        lj       0.00000E+00  0.00000E+00
                H       CB        lj       0.00000E+00  0.00000E+00
                CH      CH        lj       8.00000E-02  3.80000E+00
                CH      CZ        lj       8.00000E-02  3.82500E+00
                CH      C3        lj       1.13100E-01  3.85460E+00
                CH      C         lj       9.16000E-02  3.77500E+00
                CH      C2        lj       9.71600E-02  3.85210E+00
                CH      HK        lj       4.89800E-02  3.03250E+00
                CH      OH        lj       1.16620E-01  3.41550E+00
                CH      HO        lj       0.00000E+00  0.00000E+00
                CH      OW        lj       1.10289E-01  3.46017E+00
                CH      HW        lj       0.00000E+00  0.00000E+00
                CH      CQ        lj       9.71600E-02  3.80000E+00
                CH      CK        lj       7.48269E-02  3.67290E+00
                CH      NA        lj       1.16615E-01  3.51427E+00
                CH      CN        lj       1.07709E-01  3.77489E+00
                CH      CB        lj       1.07709E-01  3.77489E+00
                CZ      CZ        lj       8.00000E-02  3.85000E+00
                CZ      C3        lj       1.13137E-01  3.88000E+00
                CZ      C         lj       9.16500E-02  3.80000E+00
                CZ      C2        lj       9.71620E-02  3.87740E+00
                CZ      HK        lj       4.89860E-02  3.05239E+00
                CZ      OH        lj       1.16621E-01  3.43794E+00
                CZ      HO        lj       0.00000E+00  0.00000E+00
                CZ      OW        lj       1.10280E-01  3.48280E+00
                CZ      HW        lj       0.00000E+00  0.00000E+00
                CZ      CQ        lj       9.71600E-02  3.82490E+00
                CZ      CK        lj       7.48000E-02  3.69700E+00
                CZ      NA        lj       1.16614E-01  3.53730E+00
                CZ      CN        lj       1.07707E-01  3.79960E+00
                CZ      CB        lj       1.07707E-01  3.79960E+00
                C3      C3        lj       1.60000E-01  3.90900E+00
                C3      C         lj       1.29600E-01  3.82916E+00
                C3      C2        lj       1.37400E-01  3.90750E+00
                C3      HK        lj       6.92700E-02  3.07610E+00
                C3      OH        lj       1.64930E-01  3.46462E+00
                C3      HO        lj       0.00000E+00  0.00000E+00
                C3      OW        lj       1.55974E-01  3.50990E+00
                C3      HW        lj       0.00000E+00  0.00000E+00
                C3      CQ        lj       1.37410E-01  3.85459E+00
                C3      CK        lj       1.05822E-01  3.72568E+00
                C3      NA        lj       1.64920E-01  3.56476E+00
                C3      CN        lj       1.52324E-01  3.82914E+00
                C3      CB        lj       1.52324E-01  3.82914E+00
                C       C         lj       1.05000E-01  3.75000E+00
                C       C2        lj       1.11300E-01  3.82670E+00
                C       HK        lj       5.61180E-02  3.01250E+00
                C       OH        lj       1.33608E-01  3.39290E+00
                C       HO        lj       0.00000E+00  0.00000E+00
                C       OW        lj       1.26352E-01  3.43730E+00
                C       HW        lj       0.00000E+00  0.00000E+00
                C       CQ        lj       1.11314E-01  3.77490E+00
                C       CK        lj       8.57250E-02  3.64860E+00
                C       NA        lj       1.33601E-01  3.49100E+00
                C       CN        lj       1.23396E-01  3.75000E+00
                C       CB        lj       1.23396E-01  3.75000E+00
                C2      C2        lj       1.18000E-01  3.90498E+00
                C2      HK        lj       5.94860E-02  3.07414E+00
                C2      OH        lj       1.41638E-01  3.46240E+00
                C2      HO        lj       0.00000E+00  0.00000E+00
                C2      OW        lj       1.33948E-01  3.50765E+00
                C2      HW        lj       0.00000E+00  0.00000E+00
                C2      CQ        lj       1.18000E-01  3.85212E+00
                C2      CK        lj       9.08780E-02  3.72330E+00
                C2      NA        lj       1.41630E-01  3.56248E+00
                C2      CN        lj       1.30814E-01  3.82669E+00
                C2      CB        lj       1.30814E-01  3.82669E+00
                HK      HK        lj       3.00000E-02  2.42000E+00
                HK      OH        lj       7.14000E-02  2.72570E+00
                HK      HO        lj       0.00000E+00  0.00000E+00
                HK      OW        lj       6.75000E-02  2.76130E+00
                HK      HW        lj       0.00000E+00  0.00000E+00
                HK      CQ        lj       5.94900E-02  3.03250E+00
                HK      CK        lj       4.58000E-02  2.93109E+00
                HK      NA        lj       7.13000E-02  2.80450E+00
                HK      CN        lj       6.59500E-02  3.01249E+00
                HK      CB        lj       6.59500E-02  3.01249E+00
                OH      OH        lj       1.70000E-01  3.06998E+00
                OH      HO        lj       0.00000E+00  0.00000E+00
                OH      OW        lj       1.60770E-01  3.11000E+00
                OH      HW        lj       0.00000E+00  0.00000E+00
                OH      CQ        lj       1.41640E-01  3.41553E+00
                OH      CK        lj       1.09070E-01  3.30130E+00
                OH      NA        lj       1.70000E-01  3.15870E+00
                OH      CN        lj       1.57000E-01  3.39290E+00
                OH      CB        lj       1.57000E-01  3.39290E+00
                HO      HO        lj       0.00000E+00  0.00000E+00
                HO      OW        lj       0.00000E+00  0.00000E+00
                HO      HW        lj       0.00000E+00  0.00000E+00
                HO      CQ        lj       0.00000E+00  0.00000E+00
                HO      CK        lj       0.00000E+00  0.00000E+00
                HO      NA        lj       0.00000E+00  0.00000E+00
                HO      CN        lj       0.00000E+00  0.00000E+00
                HO      CB        lj       0.00000E+00  0.00000E+00
                OW      OW        lj       1.52000E-01  3.15070E+00
                OW      HW        lj       0.00000E+00  0.00000E+00
                OW      CQ        lj       1.33940E-01  3.46017E+00
                OW      CK        lj       1.03160E-01  3.34440E+00
                OW      NA        lj       1.60770E-01  3.20000E+00
                OW      CN        lj       1.48488E-01  3.43732E+00
                OW      CB        lj       1.48488E-01  3.43732E+00
                HW      HW        lj       0.00000E+00  0.00000E+00
                HW      CQ        lj       0.00000E+00  0.00000E+00
                HW      CK        lj       0.00000E+00  0.00000E+00
                HW      NA        lj       0.00000E+00  0.00000E+00
                HW      CN        lj       0.00000E+00  0.00000E+00
                HW      CB        lj       0.00000E+00  0.00000E+00
                CQ      CQ        lj       1.18000E-01  3.80000E+00
                CQ      CK        lj       9.08000E-02  3.67289E+00
                CQ      NA        lj       1.41600E-01  3.51425E+00
                CQ      CN        lj       1.30800E-01  3.77490E+00
                CQ      CB        lj       1.30800E-01  3.77490E+00
                CK      CK        lj       6.99800E-02  3.55000E+00
                CK      NA        lj       1.09070E-01  3.39670E+00
                CK      CN        lj       1.00740E-01  3.64865E+00
                CK      CB        lj       1.00740E-01  3.64865E+00
                NA      NA        lj       1.69900E-01  3.25000E+00
                NA      CN        lj       1.57000E-01  3.49100E+00
                NA      CB        lj       1.57000E-01  3.49100E+00
                CN      CN        lj       1.45010E-01  3.74990E+00
                CN      CB        lj       1.45010E-01  3.74990E+00
                CB      CB        lj       1.45010E-01  3.74990E+00

 configuration file name: 

          GRAMICIDIN A July 1996 With Water solvating (same topology file as june14r2.pmto


 selected image convention               2


 simulation cell vectors


                        56.192200    0.000000    0.000000
                         0.000000   47.160965    0.000000
                         0.000000    0.000000   47.135883


 system volume            124913.784477    

 shared atoms from passcon                       0


 total degrees of freedom                     25049.
 rotational degrees of freedom                    0.
 shell pseudo degrees of freedom                  0.


 sample of starting configuration

      i       x(i)        y(i)        z(i)       vx(i)       vy(i)       vz(i)       fx(i)       fy(i)       fz(i)


      1 -2.5635E+01  1.9011E+01 -2.1198E+01  7.9841E+00 -1.6941E+00 -4.1247E+00 -2.2596E+04  1.5469E+04 -2.4871E+04
    621  8.7367E+00  1.3902E+01  1.1186E+01 -6.2924E+00 -1.2606E+01 -2.7824E+01  5.7341E+01 -4.6337E+02  7.6291E+02
   1241  6.7331E+00  1.9837E+00 -9.8463E+00  1.7494E+00 -5.3939E+00  6.1573E+00  2.6204E+02  1.6019E+02 -9.2112E+02
   1861  5.8881E+00 -1.2932E+01 -1.5860E+01 -2.1254E+00  8.0059E+00 -2.8879E+00 -3.1533E+02  1.4186E+03  3.5759E+03
   2481  2.6077E+01  3.9038E+00  1.9775E+01  1.6210E-01  4.8967E+00 -9.7826E-01 -2.7425E+02 -2.1098E+03  7.9995E+01
   3101  9.8813E+00  1.2608E+01  9.2893E+00  3.7852E+00  1.5793E+01 -5.9017E+00  9.7056E+02 -1.2856E+03  1.8672E+02
   3721  1.9488E+01  1.3353E+01 -3.4633E+00  4.1028E+00 -5.0260E+00  2.8106E-01  5.8223E+02  6.9463E+02 -7.8254E+01
   4341  1.8839E+01  6.5198E+00 -6.3832E+00 -2.7997E+00  1.2145E+00 -1.1248E+01 -1.1027E+03  9.7577E+02 -3.2338E+02
   4961 -2.7819E+01 -1.8576E+01  9.8807E+00 -2.1504E+00 -1.5243E+01  1.2739E+00 -5.6507E+01 -5.9516E+02  6.7308E+02
   5581  2.3274E+01 -5.8862E+00 -1.3559E+01 -2.2059E+00  5.2990E+00  2.1323E+00  1.8149E+02  5.7779E+01  2.9420E+03
   6201  2.0379E+01 -8.1423E-02 -1.9774E+01  1.5158E+00  7.7975E+00 -1.0575E+00  1.1069E+02 -2.1057E+02 -4.5958E+02
   6821 -1.1266E+01  6.7702E+00  9.0208E+00  4.2968E+00  1.2485E+01  6.2560E+00 -8.1030E+02 -7.8759E+02 -1.0077E+03
   7441 -1.8029E+01  1.6335E+01 -9.6325E+00  2.3288E+00  1.1260E+01  6.6900E-01  1.3901E+03  1.5529E+03 -2.6776E+03
   8061 -1.1763E+01  1.2618E+01 -4.8712E+00  3.6865E+00  4.6015E+00  2.4217E+00  6.0611E+02  1.1811E+02  4.6347E+01
   8681 -7.5039E+00  2.0136E+01  1.3296E+01  6.9063E+00 -1.1809E+01 -6.7110E+00 -9.7520E+02  6.7785E+02 -3.9657E+02
   9301 -2.4014E+01 -1.1476E+01 -7.9689E+00 -3.3212E+00 -1.3570E+00  2.3932E-01 -9.8321E+02 -2.6798E+03  6.1531E+02
   9921 -7.8140E+00 -5.9388E+00  1.9481E+01  6.9753E+00  2.4403E+00 -5.2625E+00  3.3546E+01  4.2582E+02 -3.0117E+02
  10541 -3.3139E+00  1.9004E+01  1.2562E+01 -3.1326E+00  7.1806E+00  4.2956E+00  2.3853E+02 -1.8058E+01 -9.3991E+02
  11161 -4.0781E+00  7.6074E+00  1.9150E+00 -2.2511E+00  4.9570E+00 -1.9287E+00  7.4647E+02  2.0151E+03  2.1644E+03
  11781 -4.6309E+00 -2.1739E+01 -7.9794E+00  1.6190E+01 -7.9276E+00  2.0002E+00 -1.5954E+01  1.2072E+02  3.7931E+02


long range correction for: vdw energy    -0.373401E+03
                         : vdw pressure  -0.409380E+00

 time elapsed since job start =          13.869 seconds

 ------------------------------------------------------------------------------------------------------------------------

     step     eng_tot    temp_tot     eng_cfg     eng_vdw     eng_cou     eng_bnd     eng_ang     eng_dih     eng_tet
 time          eng_pv    temp_rot     vir_cfg     vir_vdw     vir_cou     vir_bnd     vir_ang     vir_con     vir_tet
 cpu time      volume    temp_shl     eng_shl     vir_shl       alpha        beta       gamma     vir_pmf       press

 ------------------------------------------------------------------------------------------------------------------------
        1  1.7539E+04  3.1467E+02  9.7073E+03  1.1087E+04 -5.2542E+04  4.8537E+03  4.4901E+04  1.4071E+03  0.0000E+00
   1.000f  1.5183E+04  0.0000E+00  2.2732E+04 -2.3003E+05  5.2542E+04  6.2598E+04  0.0000E+00  1.3762E+05  0.0000E+00
  14.094s  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.2934E+00

  rolling  1.7539E+04  3.1467E+02  9.7073E+03  1.1087E+04 -5.2542E+04  4.8537E+03  4.4901E+04  1.4071E+03  0.0000E+00
 averages  1.5183E+04  0.0000E+00  2.2732E+04 -2.3003E+05  5.2542E+04  6.2598E+04  0.0000E+00  1.3762E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.2934E+00
 ------------------------------------------------------------------------------------------------------------------------
       10 -5.7854E+03  6.1497E+02 -2.1091E+04  1.0053E+04 -5.1810E+04  7.0393E+03  1.2317E+04  1.3096E+03  0.0000E+00
  10.000f  3.2954E+04  0.0000E+00 -8.5608E+04 -2.1630E+05  5.1810E+04 -5.7932E+04  0.0000E+00  1.3682E+05  0.0000E+00
  15.170s  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.1265E+01

  rolling  5.6004E+03  5.6501E+02 -8.4621E+03  1.0589E+04 -5.2153E+04  3.8313E+03  2.7847E+04  1.4241E+03  0.0000E+00
 averages  2.8411E+04  0.0000E+00 -4.0308E+04 -2.2341E+05  5.2153E+04 -8.5594E+03  0.0000E+00  1.3951E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.2522E+01
 ------------------------------------------------------------------------------------------------------------------------
       20 -1.9811E+04  4.5824E+02 -3.1216E+04  8.0733E+03 -5.2883E+04  4.3756E+03  7.6021E+03  1.6157E+03  0.0000E+00
  20.000f -8.5971E+03  0.0000E+00 -1.0832E+04 -1.9093E+05  5.2883E+04 -1.2447E+04  0.0000E+00  1.3966E+05  0.0000E+00
  16.179s  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  6.1557E+00

  rolling -5.7720E+03  4.7808E+02 -1.7671E+04  9.7160E+03 -5.2237E+04  5.1120E+03  1.8287E+04  1.4519E+03  0.0000E+00
 averages  1.7095E+04  0.0000E+00 -4.4803E+04 -2.1211E+05  5.2237E+04 -2.3183E+04  0.0000E+00  1.3826E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.2552E+01
 ------------------------------------------------------------------------------------------------------------------------
       30 -2.7852E+04  3.6369E+02 -3.6904E+04  7.5390E+03 -5.3206E+04  1.5155E+03  5.5184E+03  1.7290E+03  0.0000E+00
  30.000f -2.5667E+04  0.0000E+00  1.1547E+04 -1.8372E+05  5.3206E+04  1.7219E+03  0.0000E+00  1.4034E+05  0.0000E+00
  17.354s  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.1998E+00

  rolling -1.2539E+04  4.3666E+02 -2.3407E+04  9.0685E+03 -5.2534E+04  4.1178E+03  1.4400E+04  1.5401E+03  0.0000E+00
 averages  3.9786E+03  0.0000E+00 -2.7817E+04 -2.0370E+05  5.2534E+04 -1.5480E+04  0.0000E+00  1.3883E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  9.0669E+00
 ------------------------------------------------------------------------------------------------------------------------
       40 -3.1459E+04  3.3895E+02 -3.9895E+04  7.1486E+03 -5.3088E+04  1.2305E+03  3.4151E+03  1.3982E+03  0.0000E+00
  40.000f -3.1307E+04  0.0000E+00  1.6416E+04 -1.7834E+05  5.3088E+04  1.7266E+03  0.0000E+00  1.3994E+05  0.0000E+00
  18.526s  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  8.3414E-02

  rolling -1.7032E+04  4.1006E+02 -2.7238E+04  8.6292E+03 -5.2685E+04  3.4448E+03  1.1839E+04  1.5349E+03  0.0000E+00
 averages -4.3585E+03  0.0000E+00 -1.7608E+04 -1.9793E+05  5.2685E+04 -1.1504E+04  0.0000E+00  1.3914E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  6.9566E+00
 ------------------------------------------------------------------------------------------------------------------------
       50 -3.2743E+04  3.0700E+02 -4.0384E+04  6.8391E+03 -5.3228E+04  1.6315E+03  2.8564E+03  1.5166E+03  0.0000E+00
  50.000f -3.8551E+04  0.0000E+00  3.2705E+04 -1.7411E+05  5.3228E+04  1.3121E+04  0.0000E+00  1.4047E+05  0.0000E+00
  19.688s  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.1881E+00

  rolling -2.0151E+04  3.8871E+02 -2.9825E+04  8.2912E+03 -5.2779E+04  3.0336E+03  1.0107E+04  1.5224E+03  0.0000E+00
 averages -1.0692E+04  0.0000E+00 -9.0267E+03 -1.9344E+05  5.2779E+04 -7.6718E+03  0.0000E+00  1.3931E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  5.1920E+00
 ------------------------------------------------------------------------------------------------------------------------
       60 -3.3605E+04  3.0083E+02 -4.1092E+04  6.7580E+03 -5.3460E+04  1.6703E+03  2.5824E+03  1.3570E+03  0.0000E+00
  60.000f -4.3189E+04  0.0000E+00  4.3729E+04 -1.7277E+05  5.3460E+04  2.1749E+04  0.0000E+00  1.4129E+05  0.0000E+00
  20.841s  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -5.2614E+00

  rolling -2.2342E+04  3.7498E+02 -3.1675E+04  8.0387E+03 -5.2873E+04  2.8013E+03  8.8510E+03  1.5062E+03  0.0000E+00
 averages -1.5810E+04  0.0000E+00 -9.3065E+02 -1.9006E+05  5.2873E+04 -3.3107E+03  0.0000E+00  1.3957E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  3.5857E+00
 ------------------------------------------------------------------------------------------------------------------------
       70 -3.3570E+04  3.2375E+02 -4.1627E+04  6.7703E+03 -5.3714E+04  1.3285E+03  2.7128E+03  1.2747E+03  0.0000E+00
  70.000f -3.9994E+04  0.0000E+00  3.5389E+04 -1.7267E+05  5.3714E+04  1.2257E+04  0.0000E+00  1.4209E+05  0.0000E+00
  21.999s  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.5265E+00

  rolling -2.3951E+04  3.6478E+02 -3.3030E+04  7.8553E+03 -5.2979E+04  2.6360E+03  7.9795E+03  1.4780E+03  0.0000E+00
 averages -1.9588E+04  0.0000E+00  5.0707E+03 -1.8757E+05  5.2979E+04 -2.0656E+02  0.0000E+00  1.3986E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.3946E+00
 ------------------------------------------------------------------------------------------------------------------------
 ------------------------------------------------------------------------------------------------------------------------

     step     eng_tot    temp_tot     eng_cfg     eng_vdw     eng_cou     eng_bnd     eng_ang     eng_dih     eng_tet
 time          eng_pv    temp_rot     vir_cfg     vir_vdw     vir_cou     vir_bnd     vir_ang     vir_con     vir_tet
 cpu time      volume    temp_shl     eng_shl     vir_shl       alpha        beta       gamma     vir_pmf       press

 ------------------------------------------------------------------------------------------------------------------------
       80 -3.4578E+04  2.9781E+02 -4.1990E+04  6.9583E+03 -5.3985E+04  1.2969E+03  2.5472E+03  1.1923E+03  0.0000E+00
  80.000f -3.9732E+04  0.0000E+00  3.0286E+04 -1.7495E+05  5.3985E+04  8.1966E+03  0.0000E+00  1.4306E+05  0.0000E+00
  23.179s  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -2.8291E+00

  rolling -2.5260E+04  3.5702E+02 -3.4145E+04  7.7330E+03 -5.3087E+04  2.4614E+03  7.3030E+03  1.4444E+03  0.0000E+00
 averages -2.2091E+04  0.0000E+00  8.2675E+03 -1.8586E+05  5.3087E+04  8.3114E+02  0.0000E+00  1.4021E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.7391E+00
 ------------------------------------------------------------------------------------------------------------------------
       90 -3.4314E+04  2.8292E+02 -4.1355E+04  7.3295E+03 -5.4288E+04  1.6561E+03  2.7279E+03  1.2194E+03  0.0000E+00
  90.000f -4.0732E+04  0.0000E+00  3.3339E+04 -1.7975E+05  5.4288E+04  1.4476E+04  0.0000E+00  1.4433E+05  0.0000E+00
  24.345s  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.5232E+00

  rolling -2.6279E+04  3.4984E+02 -3.4986E+04  7.6686E+03 -5.3206E+04  2.3473E+03  6.7855E+03  1.4182E+03  0.0000E+00
 averages -2.4130E+04  0.0000E+00  1.0968E+04 -1.8493E+05  5.3206E+04  2.0829E+03  0.0000E+00  1.4061E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.1795E+00
 ------------------------------------------------------------------------------------------------------------------------
      100 -3.4036E+04  3.1014E+02 -4.1755E+04  7.5806E+03 -5.4540E+04  1.4315E+03  2.5384E+03  1.2351E+03  0.0000E+00
 100.000f -3.8317E+04  0.0000E+00  2.8282E+04 -1.8302E+05  5.4540E+04  1.1786E+04  0.0000E+00  1.4498E+05  0.0000E+00
  25.643s  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -2.3501E+00

  rolling -2.7048E+04  3.4511E+02 -3.5638E+04  7.6490E+03 -5.3328E+04  2.2685E+03  6.3711E+03  1.4018E+03  0.0000E+00
 averages -2.5640E+04  0.0000E+00  1.2955E+04 -1.8460E+05  5.3328E+04  3.1895E+03  0.0000E+00  1.4104E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  7.7283E-01
 ------------------------------------------------------------------------------------------------------------------------
      110 -3.4593E+04  2.9737E+02 -4.1995E+04  7.6212E+03 -5.4742E+04  1.4372E+03  2.4077E+03  1.2809E+03  0.0000E+00
 110.000f -3.9563E+04  0.0000E+00  2.9711E+04 -1.8361E+05  5.4742E+04  1.2696E+04  0.0000E+00  1.4588E+05  0.0000E+00
  26.788s  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -2.7280E+00

  rolling -3.1057E+04  3.1875E+02 -3.8990E+04  7.3488E+03 -5.3578E+04  2.0254E+03  3.8300E+03  1.3834E+03  0.0000E+00
 averages -3.2391E+04  0.0000E+00  1.9869E+04 -1.8057E+05  5.3578E+04  5.2246E+03  0.0000E+00  1.4164E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -7.3237E-01
 ------------------------------------------------------------------------------------------------------------------------
      120 -3.4621E+04  2.9770E+02 -4.2031E+04  7.7490E+03 -5.4962E+04  1.5913E+03  2.4289E+03  1.1621E+03  0.0000E+00
 120.000f -4.0768E+04  0.0000E+00  3.3258E+04 -1.8531E+05  5.4962E+04  1.7298E+04  0.0000E+00  1.4631E+05  0.0000E+00
  27.941s  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.3740E+00

  rolling -3.2801E+04  3.0956E+02 -4.0506E+04  7.2339E+03 -5.3833E+04  1.5371E+03  3.1967E+03  1.3597E+03  0.0000E+00
 averages -3.6982E+04  0.0000E+00  2.7952E+04 -1.7895E+05  5.3833E+04  1.0510E+04  0.0000E+00  1.4256E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -2.2950E+00
 ------------------------------------------------------------------------------------------------------------------------
      130 -3.4744E+04  3.0015E+02 -4.2215E+04  7.9145E+03 -5.5095E+04  1.9626E+03  1.9973E+03  1.0060E+03  0.0000E+00
 130.000f -4.1261E+04  0.0000E+00  3.4491E+04 -1.8749E+05  5.5095E+04  1.9768E+04  0.0000E+00  1.4711E+05  0.0000E+00
  29.093s  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.5772E+00

  rolling -3.3661E+04  3.0424E+02 -4.1233E+04  7.2396E+03 -5.4025E+04  1.5029E+03  2.7547E+03  1.2942E+03  0.0000E+00
 averages -3.8870E+04  0.0000E+00  3.0773E+04 -1.7890E+05  5.4025E+04  1.2422E+04  0.0000E+00  1.4323E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -2.8597E+00
 ------------------------------------------------------------------------------------------------------------------------
      140 -3.4819E+04  3.0741E+02 -4.2470E+04  8.0712E+03 -5.5161E+04  1.4773E+03  2.0459E+03  1.0968E+03  0.0000E+00
 140.000f -3.8990E+04  0.0000E+00  2.7816E+04 -1.8953E+05  5.5161E+04  1.5272E+04  0.0000E+00  1.4691E+05  0.0000E+00
  30.399s  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -2.2897E+00

  rolling -3.4089E+04  3.0133E+02 -4.1589E+04  7.3095E+03 -5.4223E+04  1.5332E+03  2.5466E+03  1.2447E+03  0.0000E+00
 averages -3.9953E+04  0.0000E+00  3.2590E+04 -1.7971E+05  5.4223E+04  1.4157E+04  0.0000E+00  1.4392E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.2187E+00
 ------------------------------------------------------------------------------------------------------------------------
      150 -3.5071E+04  2.8833E+02 -4.2247E+04  8.0024E+03 -5.5233E+04  1.3875E+03  2.3945E+03  1.2018E+03  0.0000E+00
 150.000f -3.8403E+04  0.0000E+00  2.4348E+04 -1.8872E+05  5.5233E+04  1.0967E+04  0.0000E+00  1.4687E+05  0.0000E+00
  31.563s  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.8290E+00

  rolling -3.4333E+04  3.0067E+02 -4.1816E+04  7.4207E+03 -5.4428E+04  1.5328E+03  2.4417E+03  1.2169E+03  0.0000E+00
 averages -4.0216E+04  0.0000E+00  3.2616E+04 -1.8109E+05  5.4428E+04  1.4662E+04  0.0000E+00  1.4462E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.2294E+00
 ------------------------------------------------------------------------------------------------------------------------
 ------------------------------------------------------------------------------------------------------------------------

     step     eng_tot    temp_tot     eng_cfg     eng_vdw     eng_cou     eng_bnd     eng_ang     eng_dih     eng_tet
 time          eng_pv    temp_rot     vir_cfg     vir_vdw     vir_cou     vir_bnd     vir_ang     vir_con     vir_tet
 cpu time      volume    temp_shl     eng_shl     vir_shl       alpha        beta       gamma     vir_pmf       press

 ------------------------------------------------------------------------------------------------------------------------
      160 -3.4806E+04  3.0014E+02 -4.2277E+04  8.0850E+03 -5.5228E+04  1.4307E+03  2.3424E+03  1.0937E+03  0.0000E+00
 160.000f -3.6940E+04  0.0000E+00  2.1343E+04 -1.8985E+05  5.5228E+04  8.7422E+03  0.0000E+00  1.4722E+05  0.0000E+00
  32.575s  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.1714E+00

  rolling -3.4482E+04  2.9995E+02 -4.1948E+04  7.5468E+03 -5.4617E+04  1.5118E+03  2.4203E+03  1.1905E+03  0.0000E+00
 averages -3.9808E+04  0.0000E+00  3.0907E+04 -1.8270E+05  5.4617E+04  1.3743E+04  0.0000E+00  1.4524E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -2.9232E+00
 ------------------------------------------------------------------------------------------------------------------------
      170 -3.4770E+04  2.9130E+02 -4.2020E+04  8.1810E+03 -5.5180E+04  1.5099E+03  2.4161E+03  1.0532E+03  0.0000E+00
 170.000f -3.7964E+04  0.0000E+00  2.4084E+04 -1.9117E+05  5.5180E+04  1.3123E+04  0.0000E+00  1.4695E+05  0.0000E+00
  33.730s  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.7537E+00

  rolling -3.4602E+04  2.9920E+02 -4.2049E+04  7.6862E+03 -5.4777E+04  1.4876E+03  2.3912E+03  1.1631E+03  0.0000E+00
 averages -3.9322E+04  0.0000E+00  2.9053E+04 -1.8451E+05  5.4777E+04  1.2998E+04  0.0000E+00  1.4579E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -2.5908E+00
 ------------------------------------------------------------------------------------------------------------------------
      180 -3.4808E+04  3.1173E+02 -4.2566E+04  8.0989E+03 -5.5164E+04  1.3650E+03  2.1398E+03  9.9358E+02  0.0000E+00
 180.000f -3.7579E+04  0.0000E+00  2.3830E+04 -1.9025E+05  5.5164E+04  1.1766E+04  0.0000E+00  1.4715E+05  0.0000E+00
  34.873s  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.5210E+00

  rolling -3.4629E+04  2.9934E+02 -4.2079E+04  7.8125E+03 -5.4909E+04  1.5093E+03  2.3624E+03  1.1453E+03  0.0000E+00
 averages -3.9132E+04  0.0000E+00  2.8409E+04 -1.8619E+05  5.4909E+04  1.3466E+04  0.0000E+00  1.4622E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -2.4718E+00
 ------------------------------------------------------------------------------------------------------------------------
      190 -3.5105E+04  2.9266E+02 -4.2389E+04  8.1813E+03 -5.5188E+04  1.6498E+03  2.0014E+03  9.6657E+02  0.0000E+00
 190.000f -3.8279E+04  0.0000E+00  2.4090E+04 -1.9142E+05  5.5188E+04  1.3022E+04  0.0000E+00  1.4730E+05  0.0000E+00
  36.027s  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.7423E+00

  rolling -3.4699E+04  2.9979E+02 -4.2160E+04  7.9097E+03 -5.5012E+04  1.5161E+03  2.3058E+03  1.1198E+03  0.0000E+00
 averages -3.8895E+04  0.0000E+00  2.7513E+04 -1.8751E+05  5.5012E+04  1.3445E+04  0.0000E+00  1.4656E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -2.3036E+00
 ------------------------------------------------------------------------------------------------------------------------
      200 -3.5067E+04  2.9205E+02 -4.2336E+04  8.2616E+03 -5.5117E+04  1.3507E+03  2.0611E+03  1.1075E+03  0.0000E+00
 200.000f -3.9067E+04  0.0000E+00  2.6539E+04 -1.9254E+05  5.5117E+04  1.6807E+04  0.0000E+00  1.4715E+05  0.0000E+00
  37.338s  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -2.1959E+00

  rolling -3.4803E+04  2.9937E+02 -4.2253E+04  7.9877E+03 -5.5084E+04  1.5046E+03  2.2373E+03  1.1007E+03  0.0000E+00
 averages -3.8825E+04  0.0000E+00  2.6969E+04 -1.8858E+05  5.5084E+04  1.3658E+04  0.0000E+00  1.4681E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -2.2079E+00
 ------------------------------------------------------------------------------------------------------------------------
      210 -3.5136E+04  2.9940E+02 -4.2587E+04  8.1988E+03 -5.5104E+04  1.3752E+03  1.9246E+03  1.0178E+03  0.0000E+00
 210.000f -3.7844E+04  0.0000E+00  2.3028E+04 -1.9186E+05  5.5104E+04  1.2627E+04  0.0000E+00  1.4715E+05  0.0000E+00
  38.501s  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.4865E+00

  rolling -3.4856E+04  2.9937E+02 -4.2307E+04  8.0493E+03 -5.5130E+04  1.5008E+03  2.1905E+03  1.0823E+03  0.0000E+00
 averages -3.8766E+04  0.0000E+00  2.6632E+04 -1.8945E+05  5.5130E+04  1.3982E+04  0.0000E+00  1.4697E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -2.1463E+00
 ------------------------------------------------------------------------------------------------------------------------
      220 -3.5113E+04  2.9320E+02 -4.2411E+04  8.2495E+03 -5.5060E+04  1.3094E+03  2.0586E+03  1.0317E+03  0.0000E+00
 220.000f -3.6029E+04  0.0000E+00  1.7340E+04 -1.9257E+05  5.5060E+04  7.8414E+03  0.0000E+00  1.4701E+05  0.0000E+00
  39.662s  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -5.0238E-01

  rolling -3.4909E+04  2.9915E+02 -4.2355E+04  8.1023E+03 -5.5150E+04  1.4840E+03  2.1506E+03  1.0581E+03  0.0000E+00
 averages -3.8427E+04  0.0000E+00  2.5444E+04 -1.9022E+05  5.5150E+04  1.3450E+04  0.0000E+00  1.4706E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.9309E+00
 ------------------------------------------------------------------------------------------------------------------------
      230 -3.4651E+04  3.0840E+02 -4.2327E+04  8.2346E+03 -5.5058E+04  1.2477E+03  2.2629E+03  9.8540E+02  0.0000E+00
 230.000f -3.5376E+04  0.0000E+00  1.7527E+04 -1.9246E+05  5.5058E+04  8.1873E+03  0.0000E+00  1.4674E+05  0.0000E+00
  40.824s  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.9800E-01

  rolling -3.4922E+04  2.9884E+02 -4.2359E+04  8.1452E+03 -5.5152E+04  1.4389E+03  2.1538E+03  1.0553E+03  0.0000E+00
 averages -3.7857E+04  0.0000E+00  2.3681E+04 -1.9085E+05  5.5152E+04  1.2304E+04  0.0000E+00  1.4708E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.6112E+00
 ------------------------------------------------------------------------------------------------------------------------
 ------------------------------------------------------------------------------------------------------------------------

     step     eng_tot    temp_tot     eng_cfg     eng_vdw     eng_cou     eng_bnd     eng_ang     eng_dih     eng_tet
 time          eng_pv    temp_rot     vir_cfg     vir_vdw     vir_cou     vir_bnd     vir_ang     vir_con     vir_tet
 cpu time      volume    temp_shl     eng_shl     vir_shl       alpha        beta       gamma     vir_pmf       press

 ------------------------------------------------------------------------------------------------------------------------
      240 -3.4904E+04  2.9304E+02 -4.2198E+04  8.2865E+03 -5.5053E+04  1.3902E+03  2.0901E+03  1.0885E+03  0.0000E+00
 240.000f -3.7177E+04  0.0000E+00  2.1405E+04 -1.9322E+05  5.5053E+04  1.2557E+04  0.0000E+00  1.4701E+05  0.0000E+00
  41.978s  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.2476E+00

  rolling -3.4933E+04  2.9844E+02 -4.2361E+04  8.1713E+03 -5.5144E+04  1.3983E+03  2.1578E+03  1.0557E+03  0.0000E+00
 averages -3.7497E+04  0.0000E+00  2.2548E+04 -1.9127E+05  5.5144E+04  1.1618E+04  0.0000E+00  1.4706E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.4075E+00
 ------------------------------------------------------------------------------------------------------------------------
      250 -3.4984E+04  2.8595E+02 -4.2101E+04  8.3105E+03 -5.5094E+04  1.5271E+03  2.1019E+03  1.0529E+03  0.0000E+00
 250.000f -3.6863E+04  0.0000E+00  1.9869E+04 -1.9365E+05  5.5094E+04  1.1198E+04  0.0000E+00  1.4723E+05  0.0000E+00
  43.302s  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.0311E+00

  rolling -3.4915E+04  2.9856E+02 -4.2346E+04  8.1945E+03 -5.5131E+04  1.4000E+03  2.1454E+03  1.0451E+03  0.0000E+00
 averages -3.7323E+04  0.0000E+00  2.2084E+04 -1.9167E+05  5.5131E+04  1.1528E+04  0.0000E+00  1.4709E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.3215E+00
 ------------------------------------------------------------------------------------------------------------------------
      260 -3.4856E+04  2.9665E+02 -4.2239E+04  8.3554E+03 -5.5108E+04  1.2164E+03  2.2121E+03  1.0856E+03  0.0000E+00
 260.000f -3.5606E+04  0.0000E+00  1.7018E+04 -1.9432E+05  5.5108E+04  9.0628E+03  0.0000E+00  1.4717E+05  0.0000E+00
  44.454s  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -4.1201E-01

  rolling -3.4911E+04  2.9870E+02 -4.2345E+04  8.2254E+03 -5.5119E+04  1.3893E+03  2.1267E+03  1.0323E+03  0.0000E+00
 averages -3.7174E+04  0.0000E+00  2.1658E+04 -1.9217E+05  5.5119E+04  1.1594E+04  0.0000E+00  1.4711E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.2423E+00
 ------------------------------------------------------------------------------------------------------------------------
      270 -3.4496E+04  2.9666E+02 -4.1880E+04  8.4690E+03 -5.5079E+04  1.4248E+03  2.1495E+03  1.1554E+03  0.0000E+00
 270.000f -3.4811E+04  0.0000E+00  1.5712E+04 -1.9580E+05  5.5079E+04  9.4073E+03  0.0000E+00  1.4702E+05  0.0000E+00
  45.606s  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.7285E-01

  rolling -3.4894E+04  2.9855E+02 -4.2325E+04  8.2536E+03 -5.5108E+04  1.3858E+03  2.1000E+03  1.0440E+03  0.0000E+00
 averages -3.6929E+04  0.0000E+00  2.0966E+04 -1.9262E+05  5.5108E+04  1.1380E+04  0.0000E+00  1.4710E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.1171E+00
 ------------------------------------------------------------------------------------------------------------------------
      280 -3.4498E+04  3.0853E+02 -4.2177E+04  8.4157E+03 -5.4999E+04  1.2511E+03  2.0538E+03  1.1010E+03  0.0000E+00
 280.000f -3.4914E+04  0.0000E+00  1.6605E+04 -1.9511E+05  5.4999E+04  9.6215E+03  0.0000E+00  1.4709E+05  0.0000E+00
  46.763s  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -2.2814E-01

  rolling -3.4872E+04  2.9830E+02 -4.2296E+04  8.2842E+03 -5.5095E+04  1.3719E+03  2.0907E+03  1.0528E+03  0.0000E+00
 averages -3.6669E+04  0.0000E+00  2.0242E+04 -1.9310E+05  5.5095E+04  1.1133E+04  0.0000E+00  1.4712E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -9.8685E-01
 ------------------------------------------------------------------------------------------------------------------------
      290 -3.4502E+04  2.9286E+02 -4.1791E+04  8.3854E+03 -5.4951E+04  1.4391E+03  2.1760E+03  1.1602E+03  0.0000E+00
 290.000f -3.4139E+04  0.0000E+00  1.3489E+04 -1.9475E+05  5.4951E+04  6.6446E+03  0.0000E+00  1.4665E+05  0.0000E+00
  47.902s  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.9924E-01

  rolling -3.4821E+04  2.9811E+02 -4.2241E+04  8.3104E+03 -5.5075E+04  1.3580E+03  2.0945E+03  1.0713E+03  0.0000E+00
 averages -3.6323E+04  0.0000E+00  1.9344E+04 -1.9351E+05  5.5075E+04  1.0706E+04  0.0000E+00  1.4707E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -8.2418E-01
 ------------------------------------------------------------------------------------------------------------------------
      300 -3.4101E+04  2.9777E+02 -4.1512E+04  8.3583E+03 -5.4873E+04  1.4301E+03  2.4592E+03  1.1138E+03  0.0000E+00
 300.000f -3.5064E+04  0.0000E+00  1.7711E+04 -1.9439E+05  5.4873E+04  1.0912E+04  0.0000E+00  1.4631E+05  0.0000E+00
  49.061s  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -5.2856E-01

  rolling -3.4741E+04  2.9785E+02 -4.2154E+04  8.3253E+03 -5.5051E+04  1.3594E+03  2.1319E+03  1.0801E+03  0.0000E+00
 averages -3.5906E+04  0.0000E+00  1.8322E+04 -1.9377E+05  5.5051E+04  1.0048E+04  0.0000E+00  1.4699E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -6.3953E-01
 ------------------------------------------------------------------------------------------------------------------------
      310 -3.4545E+04  3.0135E+02 -4.2045E+04  8.2685E+03 -5.4846E+04  1.4266E+03  2.0814E+03  1.0240E+03  0.0000E+00
 310.000f -3.6442E+04  0.0000E+00  2.0692E+04 -1.9323E+05  5.4846E+04  1.2245E+04  0.0000E+00  1.4683E+05  0.0000E+00
  50.209s  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.0415E+00

  rolling -3.4671E+04  2.9812E+02 -4.2091E+04  8.3350E+03 -5.5025E+04  1.3681E+03  2.1512E+03  1.0796E+03  0.0000E+00
 averages -3.5645E+04  0.0000E+00  1.7762E+04 -1.9395E+05  5.5025E+04  9.7391E+03  0.0000E+00  1.4694E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -5.3462E-01
 ------------------------------------------------------------------------------------------------------------------------
 ------------------------------------------------------------------------------------------------------------------------

     step     eng_tot    temp_tot     eng_cfg     eng_vdw     eng_cou     eng_bnd     eng_ang     eng_dih     eng_tet
 time          eng_pv    temp_rot     vir_cfg     vir_vdw     vir_cou     vir_bnd     vir_ang     vir_con     vir_tet
 cpu time      volume    temp_shl     eng_shl     vir_shl       alpha        beta       gamma     vir_pmf       press

 ------------------------------------------------------------------------------------------------------------------------
      320 -3.4597E+04  3.0440E+02 -4.2173E+04  8.2989E+03 -5.4816E+04  1.2785E+03  2.0159E+03  1.0495E+03  0.0000E+00
 320.000f -3.5839E+04  0.0000E+00  1.8879E+04 -1.9355E+05  5.4816E+04  1.1236E+04  0.0000E+00  1.4638E+05  0.0000E+00
  51.369s  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -6.8184E-01

  rolling -3.4618E+04  2.9841E+02 -4.2045E+04  8.3404E+03 -5.5000E+04  1.3694E+03  2.1634E+03  1.0825E+03  0.0000E+00
 averages -3.5596E+04  0.0000E+00  1.7791E+04 -1.9406E+05  5.5000E+04  9.9579E+03  0.0000E+00  1.4689E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -5.3731E-01
 ------------------------------------------------------------------------------------------------------------------------
      330 -3.4757E+04  3.0028E+02 -4.2231E+04  8.2461E+03 -5.4772E+04  1.2931E+03  1.9844E+03  1.0176E+03  0.0000E+00
 330.000f -3.5732E+04  0.0000E+00  1.7873E+04 -1.9287E+05  5.4772E+04  9.5015E+03  0.0000E+00  1.4647E+05  0.0000E+00
  52.518s  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -5.3526E-01

  rolling -3.4612E+04  2.9860E+02 -4.2044E+04  8.3413E+03 -5.4973E+04  1.3628E+03  2.1409E+03  1.0842E+03  0.0000E+00
 averages -3.5636E+04  0.0000E+00  1.7934E+04 -1.9410E+05  5.4973E+04  1.0220E+04  0.0000E+00  1.4684E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -5.6189E-01
 ------------------------------------------------------------------------------------------------------------------------
      340 -3.4651E+04  2.9381E+02 -4.1964E+04  8.1643E+03 -5.4752E+04  1.5867E+03  2.0943E+03  9.4299E+02  0.0000E+00
 340.000f -3.6693E+04  0.0000E+00  2.0753E+04 -1.9182E+05  5.4752E+04  1.1725E+04  0.0000E+00  1.4610E+05  0.0000E+00
  53.681s  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.1212E+00

  rolling -3.4593E+04  2.9846E+02 -4.2021E+04  8.3349E+03 -5.4945E+04  1.3733E+03  2.1380E+03  1.0776E+03  0.0000E+00
 averages -3.5592E+04  0.0000E+00  1.7854E+04 -1.9404E+05  5.4945E+04  1.0173E+04  0.0000E+00  1.4678E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -5.4841E-01
 ------------------------------------------------------------------------------------------------------------------------
      350 -3.4606E+04  2.9799E+02 -4.2023E+04  8.1284E+03 -5.4708E+04  1.5480E+03  1.9546E+03  1.0540E+03  0.0000E+00
 350.000f -3.6430E+04  0.0000E+00  2.0307E+04 -1.9135E+05  5.4708E+04  1.1157E+04  0.0000E+00  1.4579E+05  0.0000E+00
  54.689s  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.0015E+00

  rolling -3.4560E+04  2.9858E+02 -4.1991E+04  8.3215E+03 -5.4910E+04  1.3883E+03  2.1398E+03  1.0695E+03  0.0000E+00
 averages -3.5556E+04  0.0000E+00  1.7849E+04 -1.9388E+05  5.4910E+04  1.0166E+04  0.0000E+00  1.4665E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -5.4653E-01
 ------------------------------------------------------------------------------------------------------------------------
      360 -3.4820E+04  2.9303E+02 -4.2114E+04  8.1360E+03 -5.4684E+04  1.3692E+03  1.9974E+03  1.0679E+03  0.0000E+00
 360.000f -3.6418E+04  0.0000E+00  1.9378E+04 -1.9145E+05  5.4684E+04  1.0306E+04  0.0000E+00  1.4583E+05  0.0000E+00
  55.856s  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -8.7672E-01

  rolling -3.4555E+04  2.9852E+02 -4.1985E+04  8.3002E+03 -5.4869E+04  1.4010E+03  2.1109E+03  1.0723E+03  0.0000E+00
 averages -3.5597E+04  0.0000E+00  1.7987E+04 -1.9360E+05  5.4869E+04  1.0209E+04  0.0000E+00  1.4651E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -5.7224E-01
 ------------------------------------------------------------------------------------------------------------------------
      370 -3.4569E+04  3.0002E+02 -4.2036E+04  8.1861E+03 -5.4655E+04  1.3778E+03  2.0352E+03  1.0191E+03  0.0000E+00
 370.000f -3.5635E+04  0.0000E+00  1.8131E+04 -1.9204E+05  5.4655E+04  9.4985E+03  0.0000E+00  1.4602E+05  0.0000E+00
  57.007s  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -5.8498E-01

  rolling -3.4551E+04  2.9885E+02 -4.1989E+04  8.2731E+03 -5.4825E+04  1.4025E+03  2.0986E+03  1.0612E+03  0.0000E+00
 averages -3.5696E+04  0.0000E+00  1.8309E+04 -1.9324E+05  5.4825E+04  1.0321E+04  0.0000E+00  1.4641E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -6.2818E-01
 ------------------------------------------------------------------------------------------------------------------------
      380 -3.4299E+04  3.0215E+02 -4.1819E+04  8.2105E+03 -5.4661E+04  1.5972E+03  1.9972E+03  1.0373E+03  0.0000E+00
 380.000f -3.5732E+04  0.0000E+00  1.9340E+04 -1.9231E+05  5.4661E+04  1.0678E+04  0.0000E+00  1.4631E+05  0.0000E+00
  58.026s  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -7.8676E-01

  rolling -3.4548E+04  2.9829E+02 -4.1972E+04  8.2500E+03 -5.4787E+04  1.4313E+03  2.0837E+03  1.0499E+03  0.0000E+00
 averages -3.5757E+04  0.0000E+00  1.8477E+04 -1.9293E+05  5.4787E+04  1.0315E+04  0.0000E+00  1.4631E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -6.6403E-01
 ------------------------------------------------------------------------------------------------------------------------
      390 -3.4537E+04  2.9702E+02 -4.1929E+04  8.1698E+03 -5.4656E+04  1.4313E+03  2.1487E+03  9.7675E+02  0.0000E+00
 390.000f -3.6051E+04  0.0000E+00  1.9329E+04 -1.9180E+05  5.4656E+04  1.0681E+04  0.0000E+00  1.4579E+05  0.0000E+00
  59.181s  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -8.3146E-01

  rolling -3.4532E+04  2.9876E+02 -4.1968E+04  8.2288E+03 -5.4755E+04  1.4363E+03  2.0856E+03  1.0365E+03  0.0000E+00
 averages -3.5896E+04  0.0000E+00  1.8964E+04 -1.9264E+05  5.4755E+04  1.0623E+04  0.0000E+00  1.4623E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -7.4873E-01
 ------------------------------------------------------------------------------------------------------------------------
 ------------------------------------------------------------------------------------------------------------------------

     step     eng_tot    temp_tot     eng_cfg     eng_vdw     eng_cou     eng_bnd     eng_ang     eng_dih     eng_tet
 time          eng_pv    temp_rot     vir_cfg     vir_vdw     vir_cou     vir_bnd     vir_ang     vir_con     vir_tet
 cpu time      volume    temp_shl     eng_shl     vir_shl       alpha        beta       gamma     vir_pmf       press

 ------------------------------------------------------------------------------------------------------------------------
      400 -3.4484E+04  3.0583E+02 -4.2096E+04  8.1018E+03 -5.4652E+04  1.4536E+03  1.9677E+03  1.0324E+03  0.0000E+00
 400.000f -3.6600E+04  0.0000E+00  2.1571E+04 -1.9091E+05  5.4652E+04  1.1760E+04  0.0000E+00  1.4607E+05  0.0000E+00
   1.005m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.1614E+00

  rolling -3.4559E+04  2.9922E+02 -4.2007E+04  8.2015E+03 -5.4729E+04  1.4427E+03  2.0567E+03  1.0216E+03  0.0000E+00
 averages -3.6090E+04  0.0000E+00  1.9486E+04 -1.9228E+05  5.4729E+04  1.0864E+04  0.0000E+00  1.4617E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -8.4018E-01
 ------------------------------------------------------------------------------------------------------------------------
      410 -3.4380E+04  2.9455E+02 -4.1711E+04  8.1107E+03 -5.4624E+04  1.6711E+03  2.0995E+03  1.0319E+03  0.0000E+00
 410.000f -3.7592E+04  0.0000E+00  2.4299E+04 -1.9099E+05  5.4624E+04  1.4827E+04  0.0000E+00  1.4584E+05  0.0000E+00
   1.025m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.7633E+00

  rolling -3.4580E+04  2.9827E+02 -4.2004E+04  8.1834E+03 -5.4708E+04  1.4561E+03  2.0433E+03  1.0213E+03  0.0000E+00
 averages -3.6241E+04  0.0000E+00  1.9828E+04 -1.9202E+05  5.4708E+04  1.1044E+04  0.0000E+00  1.4610E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -9.1139E-01
 ------------------------------------------------------------------------------------------------------------------------
      420 -3.4434E+04  2.9506E+02 -4.1778E+04  8.1077E+03 -5.4610E+04  1.5150E+03  2.1697E+03  1.0393E+03  0.0000E+00
 420.000f -3.7121E+04  0.0000E+00  2.2748E+04 -1.9096E+05  5.4610E+04  1.3514E+04  0.0000E+00  1.4559E+05  0.0000E+00
   1.044m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.4749E+00

  rolling -3.4558E+04  2.9822E+02 -4.1980E+04  8.1672E+03 -5.4687E+04  1.4777E+03  2.0420E+03  1.0196E+03  0.0000E+00
 averages -3.6343E+04  0.0000E+00  2.0200E+04 -1.9180E+05  5.4687E+04  1.1288E+04  0.0000E+00  1.4602E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -9.7986E-01
 ------------------------------------------------------------------------------------------------------------------------
      430 -3.4480E+04  3.0650E+02 -4.2109E+04  8.0893E+03 -5.4613E+04  1.4363E+03  1.9259E+03  1.0524E+03  0.0000E+00
 430.000f -3.5824E+04  0.0000E+00  1.9287E+04 -1.9069E+05  5.4613E+04  9.3234E+03  0.0000E+00  1.4604E+05  0.0000E+00
   1.061m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -7.3732E-01

  rolling -3.4525E+04  2.9845E+02 -4.1953E+04  8.1505E+03 -5.4668E+04  1.4966E+03  2.0478E+03  1.0203E+03  0.0000E+00
 averages -3.6387E+04  0.0000E+00  2.0444E+04 -1.9157E+05  5.4668E+04  1.1378E+04  0.0000E+00  1.4596E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.0224E+00
 ------------------------------------------------------------------------------------------------------------------------
      440 -3.4570E+04  2.9963E+02 -4.2028E+04  8.0214E+03 -5.4613E+04  1.4097E+03  2.0331E+03  1.1207E+03  0.0000E+00
 440.000f -3.7045E+04  0.0000E+00  2.2338E+04 -1.8984E+05  5.4613E+04  1.1463E+04  0.0000E+00  1.4610E+05  0.0000E+00
   1.081m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.3582E+00

  rolling -3.4517E+04  2.9865E+02 -4.1950E+04  8.1332E+03 -5.4654E+04  1.4932E+03  2.0456E+03  1.0318E+03  0.0000E+00
 averages -3.6419E+04  0.0000E+00  2.0573E+04 -1.9133E+05  5.4654E+04  1.1324E+04  0.0000E+00  1.4592E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.0442E+00
 ------------------------------------------------------------------------------------------------------------------------
      450 -3.4702E+04  2.9468E+02 -4.2036E+04  8.0404E+03 -5.4637E+04  1.2697E+03  2.2684E+03  1.0226E+03  0.0000E+00
 450.000f -3.6956E+04  0.0000E+00  2.1431E+04 -1.9015E+05  5.4637E+04  1.1194E+04  0.0000E+00  1.4575E+05  0.0000E+00
   1.102m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.2374E+00

  rolling -3.4527E+04  2.9861E+02 -4.1959E+04  8.1214E+03 -5.4642E+04  1.4627E+03  2.0627E+03  1.0365E+03  0.0000E+00
 averages -3.6474E+04  0.0000E+00  2.0705E+04 -1.9117E+05  5.4642E+04  1.1322E+04  0.0000E+00  1.4591E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.0687E+00
 ------------------------------------------------------------------------------------------------------------------------
      460 -3.4491E+04  2.9830E+02 -4.1915E+04  8.1399E+03 -5.4659E+04  1.3177E+03  2.2647E+03  1.0217E+03  0.0000E+00
 460.000f -3.5781E+04  0.0000E+00  1.8721E+04 -1.9149E+05  5.4659E+04  9.6136E+03  0.0000E+00  1.4594E+05  0.0000E+00
   1.122m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -7.0849E-01

  rolling -3.4511E+04  2.9837E+02 -4.1937E+04  8.1168E+03 -5.4639E+04  1.4583E+03  2.0931E+03  1.0335E+03  0.0000E+00
 averages -3.6486E+04  0.0000E+00  2.0777E+04 -1.9110E+05  5.4639E+04  1.1325E+04  0.0000E+00  1.4592E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.0840E+00
 ------------------------------------------------------------------------------------------------------------------------
      470 -3.4420E+04  2.9522E+02 -4.1768E+04  8.1948E+03 -5.4657E+04  1.4961E+03  2.1461E+03  1.0521E+03  0.0000E+00
 470.000f -3.5405E+04  0.0000E+00  1.7649E+04 -1.9230E+05  5.4657E+04  9.1440E+03  0.0000E+00  1.4615E+05  0.0000E+00
   1.141m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -5.4040E-01

  rolling -3.4496E+04  2.9830E+02 -4.1921E+04  8.1197E+03 -5.4638E+04  1.4617E+03  2.1028E+03  1.0334E+03  0.0000E+00
 averages -3.6431E+04  0.0000E+00  2.0652E+04 -1.9115E+05  5.4638E+04  1.1238E+04  0.0000E+00  1.4593E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.0619E+00
 ------------------------------------------------------------------------------------------------------------------------
 ------------------------------------------------------------------------------------------------------------------------

     step     eng_tot    temp_tot     eng_cfg     eng_vdw     eng_cou     eng_bnd     eng_ang     eng_dih     eng_tet
 time          eng_pv    temp_rot     vir_cfg     vir_vdw     vir_cou     vir_bnd     vir_ang     vir_con     vir_tet
 cpu time      volume    temp_shl     eng_shl     vir_shl       alpha        beta       gamma     vir_pmf       press

 ------------------------------------------------------------------------------------------------------------------------
      480 -3.4288E+04  3.0823E+02 -4.1960E+04  8.2261E+03 -5.4674E+04  1.4210E+03  2.0827E+03  9.8467E+02  0.0000E+00
 480.000f -3.5902E+04  0.0000E+00  2.0184E+04 -1.9275E+05  5.4674E+04  1.1912E+04  0.0000E+00  1.4635E+05  0.0000E+00
   1.161m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -8.8581E-01

  rolling -3.4484E+04  2.9874E+02 -4.1920E+04  8.1193E+03 -5.4639E+04  1.4451E+03  2.1183E+03  1.0362E+03  0.0000E+00
 averages -3.6416E+04  0.0000E+00  2.0667E+04 -1.9116E+05  5.4639E+04  1.1268E+04  0.0000E+00  1.4592E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.0605E+00
 ------------------------------------------------------------------------------------------------------------------------
      490 -3.4718E+04  3.0043E+02 -4.2195E+04  8.3400E+03 -5.4722E+04  1.4131E+03  1.9065E+03  8.6724E+02  0.0000E+00
 490.000f -3.6401E+04  0.0000E+00  2.0004E+04 -1.9425E+05  5.4722E+04  1.3303E+04  0.0000E+00  1.4623E+05  0.0000E+00
   1.180m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -9.2391E-01

  rolling -3.4501E+04  2.9884E+02 -4.1939E+04  8.1310E+03 -5.4642E+04  1.4400E+03  2.1058E+03  1.0265E+03  0.0000E+00
 averages -3.6456E+04  0.0000E+00  2.0740E+04 -1.9134E+05  5.4642E+04  1.1485E+04  0.0000E+00  1.4595E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.0730E+00
 ------------------------------------------------------------------------------------------------------------------------
      500 -3.4803E+04  2.9531E+02 -4.2153E+04  8.3193E+03 -5.4773E+04  1.4881E+03  1.8990E+03  9.1379E+02  0.0000E+00
 500.000f -3.7325E+04  0.0000E+00  2.2266E+04 -1.9403E+05  5.4773E+04  1.4770E+04  0.0000E+00  1.4675E+05  0.0000E+00
   1.199m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.3844E+00

  rolling -3.4531E+04  2.9865E+02 -4.1964E+04  8.1509E+03 -5.4653E+04  1.4365E+03  2.0882E+03  1.0131E+03  0.0000E+00
 averages -3.6518E+04  0.0000E+00  2.0828E+04 -1.9163E+05  5.4653E+04  1.1780E+04  0.0000E+00  1.4602E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.0908E+00
 ------------------------------------------------------------------------------------------------------------------------
      510 -3.4467E+04  3.0896E+02 -4.2157E+04  8.3204E+03 -5.4784E+04  1.4186E+03  1.9096E+03  9.7847E+02  0.0000E+00
 510.000f -3.5131E+04  0.0000E+00  1.7371E+04 -1.9405E+05  5.4784E+04  1.0210E+04  0.0000E+00  1.4642E+05  0.0000E+00
   1.219m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.6436E-01

  rolling -3.4537E+04  2.9901E+02 -4.1979E+04  8.1718E+03 -5.4667E+04  1.4303E+03  2.0794E+03  1.0064E+03  0.0000E+00
 averages -3.6416E+04  0.0000E+00  2.0521E+04 -1.9193E+05  5.4667E+04  1.1708E+04  0.0000E+00  1.4608E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.0315E+00
 ------------------------------------------------------------------------------------------------------------------------
      520 -3.4730E+04  2.9562E+02 -4.2087E+04  8.3261E+03 -5.4833E+04  1.3824E+03  2.0840E+03  9.5281E+02  0.0000E+00
 520.000f -3.5791E+04  0.0000E+00  1.7900E+04 -1.9417E+05  5.4833E+04  1.0759E+04  0.0000E+00  1.4648E+05  0.0000E+00
   1.238m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -5.8279E-01

  rolling -3.4575E+04  2.9887E+02 -4.2013E+04  8.1923E+03 -5.4687E+04  1.4117E+03  2.0672E+03  1.0023E+03  0.0000E+00
 averages -3.6228E+04  0.0000E+00  1.9837E+04 -1.9223E+05  5.4687E+04  1.1234E+04  0.0000E+00  1.4615E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -9.0757E-01
 ------------------------------------------------------------------------------------------------------------------------
      530 -3.4801E+04  2.9243E+02 -4.2079E+04  8.3318E+03 -5.4800E+04  1.3797E+03  2.0159E+03  9.9361E+02  0.0000E+00
 530.000f -3.5717E+04  0.0000E+00  1.7304E+04 -1.9430E+05  5.4800E+04  1.0614E+04  0.0000E+00  1.4619E+05  0.0000E+00
   1.257m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -5.0268E-01

  rolling -3.4607E+04  2.9856E+02 -4.2038E+04  8.2141E+03 -5.4708E+04  1.3994E+03  2.0626E+03  9.9353E+02  0.0000E+00
 averages -3.6191E+04  0.0000E+00  1.9613E+04 -1.9256E+05  5.4708E+04  1.1253E+04  0.0000E+00  1.4621E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -8.6943E-01
 ------------------------------------------------------------------------------------------------------------------------
      540 -3.5014E+04  3.0381E+02 -4.2575E+04  8.3577E+03 -5.4815E+04  1.2257E+03  1.7443E+03  9.1193E+02  0.0000E+00
 540.000f -3.5133E+04  0.0000E+00  1.5482E+04 -1.9467E+05  5.4815E+04  8.8188E+03  0.0000E+00  1.4652E+05  0.0000E+00
   1.276m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -6.5655E-02

  rolling -3.4626E+04  2.9918E+02 -4.2072E+04  8.2452E+03 -5.4726E+04  1.3855E+03  2.0413E+03  9.8136E+02  0.0000E+00
 averages -3.6027E+04  0.0000E+00  1.9096E+04 -1.9301E+05  5.4726E+04  1.1132E+04  0.0000E+00  1.4624E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -7.6907E-01
 ------------------------------------------------------------------------------------------------------------------------
      550 -3.4698E+04  3.0690E+02 -4.2336E+04  8.4458E+03 -5.4837E+04  1.3738E+03  1.7301E+03  9.5187E+02  0.0000E+00
 550.000f -3.5415E+04  0.0000E+00  1.7429E+04 -1.9586E+05  5.4837E+04  1.1499E+04  0.0000E+00  1.4695E+05  0.0000E+00
   1.296m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.9377E-01

  rolling -3.4650E+04  2.9886E+02 -4.2088E+04  8.2818E+03 -5.4746E+04  1.3978E+03  2.0089E+03  9.7003E+02  0.0000E+00
 averages -3.5903E+04  0.0000E+00  1.8637E+04 -1.9353E+05  5.4746E+04  1.1087E+04  0.0000E+00  1.4633E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -6.8800E-01
 ------------------------------------------------------------------------------------------------------------------------
 ------------------------------------------------------------------------------------------------------------------------

     step     eng_tot    temp_tot     eng_cfg     eng_vdw     eng_cou     eng_bnd     eng_ang     eng_dih     eng_tet
 time          eng_pv    temp_rot     vir_cfg     vir_vdw     vir_cou     vir_bnd     vir_ang     vir_con     vir_tet
 cpu time      volume    temp_shl     eng_shl     vir_shl       alpha        beta       gamma     vir_pmf       press

 ------------------------------------------------------------------------------------------------------------------------
      560 -3.5036E+04  2.8975E+02 -4.2247E+04  8.4793E+03 -5.4854E+04  1.2723E+03  1.9114E+03  9.4345E+02  0.0000E+00
 560.000f -3.4734E+04  0.0000E+00  1.3518E+04 -1.9630E+05  5.4854E+04  8.6485E+03  0.0000E+00  1.4632E+05  0.0000E+00
   1.315m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.6569E-01

  rolling -3.4694E+04  2.9892E+02 -4.2134E+04  8.3206E+03 -5.4766E+04  1.3855E+03  1.9648E+03  9.6125E+02  0.0000E+00
 averages -3.5755E+04  0.0000E+00  1.8064E+04 -1.9407E+05  5.4766E+04  1.0985E+04  0.0000E+00  1.4639E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -5.8263E-01
 ------------------------------------------------------------------------------------------------------------------------
      570 -3.4691E+04  3.0246E+02 -4.2219E+04  8.5009E+03 -5.4848E+04  1.2368E+03  1.9242E+03  9.6716E+02  0.0000E+00
 570.000f -3.4317E+04  0.0000E+00  1.3934E+04 -1.9652E+05  5.4848E+04  9.2005E+03  0.0000E+00  1.4641E+05  0.0000E+00
   1.332m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.0527E-01

  rolling -3.4722E+04  2.9900E+02 -4.2164E+04  8.3522E+03 -5.4785E+04  1.3742E+03  1.9416E+03  9.5311E+02  0.0000E+00
 averages -3.5664E+04  0.0000E+00  1.7709E+04 -1.9452E+05  5.4785E+04  1.1010E+04  0.0000E+00  1.4643E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -5.1702E-01
 ------------------------------------------------------------------------------------------------------------------------
      580 -3.5112E+04  2.9195E+02 -4.2379E+04  8.4060E+03 -5.4817E+04  1.3238E+03  1.7768E+03  9.3151E+02  0.0000E+00
 580.000f -3.5174E+04  0.0000E+00  1.4717E+04 -1.9535E+05  5.4817E+04  8.9920E+03  0.0000E+00  1.4626E+05  0.0000E+00
   1.351m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.3777E-02

  rolling -3.4787E+04  2.9903E+02 -4.2230E+04  8.3720E+03 -5.4802E+04  1.3583E+03  1.8957E+03  9.4578E+02  0.0000E+00
 averages -3.5587E+04  0.0000E+00  1.7285E+04 -1.9480E+05  5.4802E+04  1.0825E+04  0.0000E+00  1.4646E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -4.3904E-01
 ------------------------------------------------------------------------------------------------------------------------
      590 -3.4693E+04  3.0055E+02 -4.2174E+04  8.4921E+03 -5.4818E+04  1.3841E+03  1.9023E+03  8.6598E+02  0.0000E+00
 590.000f -3.5009E+04  0.0000E+00  1.5908E+04 -1.9647E+05  5.4818E+04  1.1274E+04  0.0000E+00  1.4628E+05  0.0000E+00
   1.368m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.7330E-01

  rolling -3.4804E+04  2.9858E+02 -4.2235E+04  8.3887E+03 -5.4815E+04  1.3681E+03  1.8778E+03  9.4497E+02  0.0000E+00
 averages -3.5469E+04  0.0000E+00  1.6858E+04 -1.9504E+05  5.4815E+04  1.0607E+04  0.0000E+00  1.4648E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.6499E-01
 ------------------------------------------------------------------------------------------------------------------------
      600 -3.4802E+04  2.9709E+02 -4.2196E+04  8.4028E+03 -5.4784E+04  1.4170E+03  1.8676E+03  9.0020E+02  0.0000E+00
 600.000f -3.4469E+04  0.0000E+00  1.3791E+04 -1.9531E+05  5.4784E+04  7.8778E+03  0.0000E+00  1.4644E+05  0.0000E+00
   1.387m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.8261E-01

  rolling -3.4802E+04  2.9866E+02 -4.2236E+04  8.4006E+03 -5.4818E+04  1.3608E+03  1.8781E+03  9.4286E+02  0.0000E+00
 averages -3.5256E+04  0.0000E+00  1.6228E+04 -1.9522E+05  5.4818E+04  1.0173E+04  0.0000E+00  1.4646E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -2.4916E-01
 ------------------------------------------------------------------------------------------------------------------------
      610 -3.4340E+04  3.0588E+02 -4.1953E+04  8.4340E+03 -5.4832E+04  1.4510E+03  1.9916E+03  1.0023E+03  0.0000E+00
 610.000f -3.3925E+04  0.0000E+00  1.3982E+04 -1.9570E+05  5.4832E+04  8.2389E+03  0.0000E+00  1.4661E+05  0.0000E+00
   1.407m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.2759E-01

  rolling -3.4797E+04  2.9839E+02 -4.2224E+04  8.4094E+03 -5.4821E+04  1.3580E+03  1.8856E+03  9.4413E+02  0.0000E+00
 averages -3.5028E+04  0.0000E+00  1.5547E+04 -1.9535E+05  5.4821E+04  9.6379E+03  0.0000E+00  1.4644E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.2688E-01
 ------------------------------------------------------------------------------------------------------------------------
      620 -3.4661E+04  2.9252E+02 -4.1941E+04  8.4711E+03 -5.4812E+04  1.5296E+03  1.8668E+03  1.0030E+03  0.0000E+00
 620.000f -3.4190E+04  0.0000E+00  1.3148E+04 -1.9618E+05  5.4812E+04  8.1825E+03  0.0000E+00  1.4634E+05  0.0000E+00
   1.423m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.5864E-01

  rolling -3.4784E+04  2.9846E+02 -4.2212E+04  8.4221E+03 -5.4822E+04  1.3570E+03  1.8839E+03  9.4635E+02  0.0000E+00
 averages -3.4911E+04  0.0000E+00  1.5237E+04 -1.9553E+05  5.4822E+04  9.5198E+03  0.0000E+00  1.4643E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -6.9547E-02
 ------------------------------------------------------------------------------------------------------------------------
      630 -3.4717E+04  2.9711E+02 -4.2112E+04  8.4641E+03 -5.4821E+04  1.3609E+03  1.8611E+03  1.0236E+03  0.0000E+00
 630.000f -3.4460E+04  0.0000E+00  1.4020E+04 -1.9607E+05  5.4821E+04  8.6949E+03  0.0000E+00  1.4657E+05  0.0000E+00
   1.443m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.4088E-01

  rolling -3.4773E+04  2.9861E+02 -4.2205E+04  8.4393E+03 -5.4821E+04  1.3653E+03  1.8603E+03  9.5159E+02  0.0000E+00
 averages -3.4705E+04  0.0000E+00  1.4662E+04 -1.9576E+05  5.4821E+04  9.1720E+03  0.0000E+00  1.4643E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  3.7038E-02
 ------------------------------------------------------------------------------------------------------------------------
 ------------------------------------------------------------------------------------------------------------------------

     step     eng_tot    temp_tot     eng_cfg     eng_vdw     eng_cou     eng_bnd     eng_ang     eng_dih     eng_tet
 time          eng_pv    temp_rot     vir_cfg     vir_vdw     vir_cou     vir_bnd     vir_ang     vir_con     vir_tet
 cpu time      volume    temp_shl     eng_shl     vir_shl       alpha        beta       gamma     vir_pmf       press

 ------------------------------------------------------------------------------------------------------------------------
      640 -3.4957E+04  2.9089E+02 -4.2197E+04  8.4359E+03 -5.4837E+04  1.5089E+03  1.6936E+03  1.0023E+03  0.0000E+00
 640.000f -3.5577E+04  0.0000E+00  1.6341E+04 -1.9564E+05  5.4837E+04  1.0465E+04  0.0000E+00  1.4668E+05  0.0000E+00
   1.462m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.4052E-01

  rolling -3.4773E+04  2.9818E+02 -4.2195E+04  8.4462E+03 -5.4825E+04  1.3748E+03  1.8532E+03  9.5621E+02  0.0000E+00
 averages -3.4732E+04  0.0000E+00  1.4718E+04 -1.9586E+05  5.4825E+04  9.2716E+03  0.0000E+00  1.4648E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.2774E-02
 ------------------------------------------------------------------------------------------------------------------------
      650 -3.4819E+04  3.0259E+02 -4.2350E+04  8.4156E+03 -5.4796E+04  1.2853E+03  1.8222E+03  9.2304E+02  0.0000E+00
 650.000f -3.4760E+04  0.0000E+00  1.4887E+04 -1.9537E+05  5.4796E+04  8.9117E+03  0.0000E+00  1.4655E+05  0.0000E+00
   1.482m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  3.2013E-02

  rolling -3.4762E+04  2.9862E+02 -4.2195E+04  8.4499E+03 -5.4825E+04  1.3763E+03  1.8437E+03  9.6005E+02  0.0000E+00
 averages -3.4653E+04  0.0000E+00  1.4535E+04 -1.9590E+05  5.4825E+04  9.1325E+03  0.0000E+00  1.4647E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  6.0243E-02
 ------------------------------------------------------------------------------------------------------------------------
      660 -3.4871E+04  2.9740E+02 -4.2273E+04  8.4663E+03 -5.4807E+04  1.3796E+03  1.7622E+03  9.2599E+02  0.0000E+00
 660.000f -3.4113E+04  0.0000E+00  1.2530E+04 -1.9597E+05  5.4807E+04  7.2439E+03  0.0000E+00  1.4645E+05  0.0000E+00
   1.499m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  4.1603E-01

  rolling -3.4754E+04  2.9858E+02 -4.2185E+04  8.4485E+03 -5.4818E+04  1.3802E+03  1.8485E+03  9.5583E+02  0.0000E+00
 averages -3.4596E+04  0.0000E+00  1.4387E+04 -1.9586E+05  5.4818E+04  8.9750E+03  0.0000E+00  1.4646E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  8.6963E-02
 ------------------------------------------------------------------------------------------------------------------------
      670 -3.4968E+04  2.9390E+02 -4.2283E+04  8.3783E+03 -5.4815E+04  1.3132E+03  1.9043E+03  9.3632E+02  0.0000E+00
 670.000f -3.4967E+04  0.0000E+00  1.4625E+04 -1.9487E+05  5.4815E+04  8.3077E+03  0.0000E+00  1.4637E+05  0.0000E+00
   1.518m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  8.1835E-04

  rolling -3.4772E+04  2.9868E+02 -4.2206E+04  8.4392E+03 -5.4815E+04  1.3824E+03  1.8329E+03  9.5518E+02  0.0000E+00
 averages -3.4590E+04  0.0000E+00  1.4321E+04 -1.9573E+05  5.4815E+04  8.7757E+03  0.0000E+00  1.4646E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.0003E-01
 ------------------------------------------------------------------------------------------------------------------------
      680 -3.4766E+04  2.9940E+02 -4.2217E+04  8.3926E+03 -5.4712E+04  1.4627E+03  1.6674E+03  9.7232E+02  0.0000E+00
 680.000f -3.6215E+04  0.0000E+00  1.9251E+04 -1.9503E+05  5.4712E+04  1.3118E+04  0.0000E+00  1.4645E+05  0.0000E+00
   1.537m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -7.9559E-01

  rolling -3.4756E+04  2.9842E+02 -4.2183E+04  8.4367E+03 -5.4809E+04  1.3998E+03  1.8360E+03  9.5326E+02  0.0000E+00
 averages -3.4676E+04  0.0000E+00  1.4613E+04 -1.9569E+05  5.4809E+04  9.0181E+03  0.0000E+00  1.4647E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  4.4136E-02
 ------------------------------------------------------------------------------------------------------------------------
      690 -3.4549E+04  3.0399E+02 -4.2115E+04  8.3493E+03 -5.4653E+04  1.4326E+03  1.8230E+03  9.3277E+02  0.0000E+00
 690.000f -3.6051E+04  0.0000E+00  1.9639E+04 -1.9451E+05  5.4653E+04  1.3120E+04  0.0000E+00  1.4638E+05  0.0000E+00
   1.557m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -8.2465E-01

  rolling -3.4742E+04  2.9853E+02 -4.2172E+04  8.4288E+03 -5.4794E+04  1.4026E+03  1.8309E+03  9.5900E+02  0.0000E+00
 averages -3.4788E+04  0.0000E+00  1.4996E+04 -1.9557E+05  5.4794E+04  9.3213E+03  0.0000E+00  1.4645E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -2.4833E-02
 ------------------------------------------------------------------------------------------------------------------------
      700 -3.4443E+04  3.0240E+02 -4.1969E+04  8.3256E+03 -5.4618E+04  1.4097E+03  1.9752E+03  9.3839E+02  0.0000E+00
 700.000f -3.5365E+04  0.0000E+00  1.7820E+04 -1.9423E+05  5.4618E+04  1.1091E+04  0.0000E+00  1.4634E+05  0.0000E+00
   1.576m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -5.0632E-01

  rolling -3.4722E+04  2.9830E+02 -4.2146E+04  8.4182E+03 -5.4777E+04  1.4087E+03  1.8388E+03  9.6505E+02  0.0000E+00
 averages -3.4896E+04  0.0000E+00  1.5369E+04 -1.9542E+05  5.4777E+04  9.5766E+03  0.0000E+00  1.4644E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -9.5319E-02
 ------------------------------------------------------------------------------------------------------------------------
      710 -3.4620E+04  2.8989E+02 -4.1835E+04  8.3296E+03 -5.4652E+04  1.3908E+03  2.0428E+03  1.0539E+03  0.0000E+00
 710.000f -3.5388E+04  0.0000E+00  1.6734E+04 -1.9431E+05  5.4652E+04  1.0227E+04  0.0000E+00  1.4616E+05  0.0000E+00
   1.595m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -4.2160E-01

  rolling -3.4729E+04  2.9849E+02 -4.2158E+04  8.4082E+03 -5.4759E+04  1.4011E+03  1.8253E+03  9.6650E+02  0.0000E+00
 averages -3.5018E+04  0.0000E+00  1.5725E+04 -1.9529E+05  5.4759E+04  9.8266E+03  0.0000E+00  1.4643E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.5868E-01
 ------------------------------------------------------------------------------------------------------------------------
 ------------------------------------------------------------------------------------------------------------------------

     step     eng_tot    temp_tot     eng_cfg     eng_vdw     eng_cou     eng_bnd     eng_ang     eng_dih     eng_tet
 time          eng_pv    temp_rot     vir_cfg     vir_vdw     vir_cou     vir_bnd     vir_ang     vir_con     vir_tet
 cpu time      volume    temp_shl     eng_shl     vir_shl       alpha        beta       gamma     vir_pmf       press

 ------------------------------------------------------------------------------------------------------------------------
      720 -3.4552E+04  3.0030E+02 -4.2026E+04  8.4147E+03 -5.4618E+04  1.3821E+03  1.8489E+03  9.4619E+02  0.0000E+00
 720.000f -3.4574E+04  0.0000E+00  1.5015E+04 -1.9541E+05  5.4618E+04  9.3133E+03  0.0000E+00  1.4650E+05  0.0000E+00
   1.613m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.2227E-02

  rolling -3.4717E+04  2.9870E+02 -4.2151E+04  8.4012E+03 -5.4742E+04  1.3921E+03  1.8295E+03  9.6811E+02  0.0000E+00
 averages -3.5069E+04  0.0000E+00  1.5925E+04 -1.9519E+05  5.4742E+04  9.9541E+03  0.0000E+00  1.4642E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.9325E-01
 ------------------------------------------------------------------------------------------------------------------------
      730 -3.4606E+04  2.9948E+02 -4.2060E+04  8.4555E+03 -5.4613E+04  1.3077E+03  1.8428E+03  9.4715E+02  0.0000E+00
 730.000f -3.4367E+04  0.0000E+00  1.4192E+04 -1.9600E+05  5.4613E+04  9.0792E+03  0.0000E+00  1.4650E+05  0.0000E+00
   1.632m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.3093E-01

  rolling -3.4715E+04  2.9857E+02 -4.2146E+04  8.3958E+03 -5.4722E+04  1.3752E+03  1.8438E+03  9.6091E+02  0.0000E+00
 averages -3.5119E+04  0.0000E+00  1.6074E+04 -1.9512E+05  5.4722E+04  1.0062E+04  0.0000E+00  1.4641E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -2.2178E-01
 ------------------------------------------------------------------------------------------------------------------------
      740 -3.4605E+04  3.0438E+02 -4.2180E+04  8.4297E+03 -5.4607E+04  1.2185E+03  1.8068E+03  9.7156E+02  0.0000E+00
 740.000f -3.4295E+04  0.0000E+00  1.4223E+04 -1.9573E+05  5.4607E+04  9.1507E+03  0.0000E+00  1.4620E+05  0.0000E+00
   1.649m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.6984E-01

  rolling -3.4694E+04  2.9857E+02 -4.2125E+04  8.3989E+03 -5.4698E+04  1.3689E+03  1.8500E+03  9.5518E+02  0.0000E+00
 averages -3.5040E+04  0.0000E+00  1.5899E+04 -1.9517E+05  5.4698E+04  1.0008E+04  0.0000E+00  1.4637E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.8967E-01
 ------------------------------------------------------------------------------------------------------------------------
      750 -3.4556E+04  2.9447E+02 -4.1885E+04  8.4639E+03 -5.4632E+04  1.4904E+03  1.7695E+03  1.0228E+03  0.0000E+00
 750.000f -3.5071E+04  0.0000E+00  1.6203E+04 -1.9615E+05  5.4632E+04  1.1445E+04  0.0000E+00  1.4628E+05  0.0000E+00
   1.668m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -2.8261E-01

  rolling -3.4682E+04  2.9811E+02 -4.2102E+04  8.4005E+03 -5.4679E+04  1.3713E+03  1.8464E+03  9.5878E+02  0.0000E+00
 averages -3.5015E+04  0.0000E+00  1.5836E+04 -1.9521E+05  5.4679E+04  1.0042E+04  0.0000E+00  1.4633E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.8236E-01
 ------------------------------------------------------------------------------------------------------------------------
      760 -3.4644E+04  2.9064E+02 -4.1878E+04  8.3994E+03 -5.4556E+04  1.3558E+03  1.8548E+03  1.0676E+03  0.0000E+00
 760.000f -3.5273E+04  0.0000E+00  1.6355E+04 -1.9530E+05  5.4556E+04  1.0993E+04  0.0000E+00  1.4610E+05  0.0000E+00
   1.687m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.4532E-01

  rolling -3.4649E+04  2.9822E+02 -4.2072E+04  8.3963E+03 -5.4660E+04  1.3751E+03  1.8427E+03  9.7388E+02  0.0000E+00
 averages -3.5120E+04  0.0000E+00  1.6259E+04 -1.9518E+05  5.4660E+04  1.0441E+04  0.0000E+00  1.4634E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -2.5871E-01
 ------------------------------------------------------------------------------------------------------------------------
      770 -3.4587E+04  3.0572E+02 -4.2196E+04  8.4040E+03 -5.4636E+04  1.1544E+03  1.8697E+03  1.0119E+03  0.0000E+00
 770.000f -3.3366E+04  0.0000E+00  1.1555E+04 -1.9535E+05  5.4636E+04  6.2797E+03  0.0000E+00  1.4599E+05  0.0000E+00
   1.706m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  6.7016E-01

  rolling -3.4610E+04  2.9853E+02 -4.2040E+04  8.3945E+03 -5.4635E+04  1.3710E+03  1.8468E+03  9.8358E+02  0.0000E+00
 averages -3.5081E+04  0.0000E+00  1.6274E+04 -1.9517E+05  5.4635E+04  1.0518E+04  0.0000E+00  1.4629E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -2.5877E-01
 ------------------------------------------------------------------------------------------------------------------------
      780 -3.4696E+04  3.0012E+02 -4.2165E+04  8.4263E+03 -5.4664E+04  1.2085E+03  1.8765E+03  9.8761E+02  0.0000E+00
 780.000f -3.4229E+04  0.0000E+00  1.3540E+04 -1.9565E+05  5.4664E+04  8.1641E+03  0.0000E+00  1.4636E+05  0.0000E+00
   1.723m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.5608E-01

  rolling -3.4603E+04  2.9855E+02 -4.2033E+04  8.3982E+03 -5.4625E+04  1.3436E+03  1.8622E+03  9.8802E+02  0.0000E+00
 averages -3.4898E+04  0.0000E+00  1.5745E+04 -1.9524E+05  5.4625E+04  1.0105E+04  0.0000E+00  1.4625E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.6181E-01
 ------------------------------------------------------------------------------------------------------------------------
      790 -3.4658E+04  3.0722E+02 -4.2305E+04  8.3226E+03 -5.4612E+04  1.2889E+03  1.7298E+03  9.6564E+02  0.0000E+00
 790.000f -3.4365E+04  0.0000E+00  1.4412E+04 -1.9433E+05  5.4612E+04  7.6257E+03  0.0000E+00  1.4651E+05  0.0000E+00
   1.745m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.6102E-01

  rolling -3.4607E+04  2.9881E+02 -4.2043E+04  8.3971E+03 -5.4623E+04  1.3217E+03  1.8690E+03  9.9116E+02  0.0000E+00
 averages -3.4722E+04  0.0000E+00  1.5219E+04 -1.9524E+05  5.4623E+04  9.5741E+03  0.0000E+00  1.4626E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -6.3139E-02
 ------------------------------------------------------------------------------------------------------------------------
 ------------------------------------------------------------------------------------------------------------------------

     step     eng_tot    temp_tot     eng_cfg     eng_vdw     eng_cou     eng_bnd     eng_ang     eng_dih     eng_tet
 time          eng_pv    temp_rot     vir_cfg     vir_vdw     vir_cou     vir_bnd     vir_ang     vir_con     vir_tet
 cpu time      volume    temp_shl     eng_shl     vir_shl       alpha        beta       gamma     vir_pmf       press

 ------------------------------------------------------------------------------------------------------------------------
      800 -3.4787E+04  2.9551E+02 -4.2142E+04  8.2934E+03 -5.4568E+04  1.2952E+03  1.7904E+03  1.0472E+03  0.0000E+00
 800.000f -3.4537E+04  0.0000E+00  1.3960E+04 -1.9398E+05  5.4568E+04  7.1155E+03  0.0000E+00  1.4625E+05  0.0000E+00
   1.764m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.3725E-01

  rolling -3.4634E+04  2.9882E+02 -4.2071E+04  8.3933E+03 -5.4618E+04  1.3065E+03  1.8458E+03  1.0010E+03  0.0000E+00
 averages -3.4589E+04  0.0000E+00  1.4739E+04 -1.9521E+05  5.4618E+04  9.0540E+03  0.0000E+00  1.4627E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.4794E-02
 ------------------------------------------------------------------------------------------------------------------------
      810 -3.4775E+04  2.9930E+02 -4.2224E+04  8.3056E+03 -5.4581E+04  1.3525E+03  1.7747E+03  9.2379E+02  0.0000E+00
 810.000f -3.4673E+04  0.0000E+00  1.4593E+04 -1.9417E+05  5.4581E+04  7.8916E+03  0.0000E+00  1.4629E+05  0.0000E+00
   1.782m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  5.5923E-02

  rolling -3.4648E+04  2.9904E+02 -4.2091E+04  8.3919E+03 -5.4612E+04  1.2919E+03  1.8401E+03  9.9729E+02  0.0000E+00
 averages -3.4501E+04  0.0000E+00  1.4443E+04 -1.9521E+05  5.4612E+04  8.7678E+03  0.0000E+00  1.4627E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  8.0891E-02
 ------------------------------------------------------------------------------------------------------------------------
      820 -3.4728E+04  2.9862E+02 -4.2160E+04  8.3475E+03 -5.4603E+04  1.2400E+03  1.8559E+03  9.9958E+02  0.0000E+00
 820.000f -3.5224E+04  0.0000E+00  1.6354E+04 -1.9474E+05  5.4603E+04  1.0041E+04  0.0000E+00  1.4645E+05  0.0000E+00
   1.803m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -2.7260E-01

  rolling -3.4676E+04  2.9876E+02 -4.2112E+04  8.3858E+03 -5.4608E+04  1.2941E+03  1.8228E+03  9.9335E+02  0.0000E+00
 averages -3.4544E+04  0.0000E+00  1.4476E+04 -1.9515E+05  5.4608E+04  8.7373E+03  0.0000E+00  1.4628E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  7.2336E-02
 ------------------------------------------------------------------------------------------------------------------------
      830 -3.4607E+04  3.0155E+02 -4.2112E+04  8.4331E+03 -5.4586E+04  1.3161E+03  1.7334E+03  9.9156E+02  0.0000E+00
 830.000f -3.3411E+04  0.0000E+00  1.1422E+04 -1.9588E+05  5.4586E+04  6.5995E+03  0.0000E+00  1.4612E+05  0.0000E+00
   1.822m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  6.5664E-01

  rolling -3.4682E+04  2.9868E+02 -4.2115E+04  8.3827E+03 -5.4604E+04  1.2996E+03  1.8094E+03  9.9726E+02  0.0000E+00
 averages -3.4533E+04  0.0000E+00  1.4422E+04 -1.9512E+05  5.4604E+04  8.6805E+03  0.0000E+00  1.4626E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  8.1478E-02
 ------------------------------------------------------------------------------------------------------------------------
      840 -3.4650E+04  3.0869E+02 -4.2333E+04  8.3979E+03 -5.4583E+04  1.1954E+03  1.7243E+03  9.3261E+02  0.0000E+00
 840.000f -3.3934E+04  0.0000E+00  1.3216E+04 -1.9550E+05  5.4583E+04  7.8601E+03  0.0000E+00  1.4627E+05  0.0000E+00
   1.842m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  3.9341E-01

  rolling -3.4686E+04  2.9878E+02 -4.2123E+04  8.3782E+03 -5.4604E+04  1.3038E+03  1.8006E+03  9.9854E+02  0.0000E+00
 averages -3.4478E+04  0.0000E+00  1.4248E+04 -1.9508E+05  5.4604E+04  8.4576E+03  0.0000E+00  1.4627E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.1430E-01
 ------------------------------------------------------------------------------------------------------------------------
      850 -3.4648E+04  2.9113E+02 -4.1894E+04  8.4602E+03 -5.4570E+04  1.3191E+03  1.9657E+03  9.3033E+02  0.0000E+00
 850.000f -3.4794E+04  0.0000E+00  1.4929E+04 -1.9631E+05  5.4570E+04  1.0422E+04  0.0000E+00  1.4625E+05  0.0000E+00
   1.864m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -7.9912E-02

  rolling -3.4699E+04  2.9863E+02 -4.2131E+04  8.3783E+03 -5.4599E+04  1.2908E+03  1.8075E+03  9.9120E+02  0.0000E+00
 averages -3.4483E+04  0.0000E+00  1.4218E+04 -1.9510E+05  5.4599E+04  8.4403E+03  0.0000E+00  1.4628E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.1843E-01
 ------------------------------------------------------------------------------------------------------------------------
      860 -3.4843E+04  2.9966E+02 -4.2301E+04  8.4553E+03 -5.4535E+04  1.1712E+03  1.6627E+03  9.4524E+02  0.0000E+00
 860.000f -3.3083E+04  0.0000E+00  9.6373E+03 -1.9623E+05  5.4535E+04  5.3219E+03  0.0000E+00  1.4601E+05  0.0000E+00
   1.883m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  9.6590E-01

  rolling -3.4709E+04  2.9906E+02 -4.2152E+04  8.3807E+03 -5.4594E+04  1.2792E+03  1.8059E+03  9.7653E+02  0.0000E+00
 averages -3.4319E+04  0.0000E+00  1.3718E+04 -1.9515E+05  5.4594E+04  8.0119E+03  0.0000E+00  1.4627E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.1379E-01
 ------------------------------------------------------------------------------------------------------------------------
      870 -3.4665E+04  3.0217E+02 -4.2186E+04  8.4421E+03 -5.4519E+04  1.3159E+03  1.5925E+03  9.8285E+02  0.0000E+00
 870.000f -3.2852E+04  0.0000E+00  9.6030E+03 -1.9607E+05  5.4519E+04  4.9241E+03  0.0000E+00  1.4623E+05  0.0000E+00
   1.903m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  9.9509E-01

  rolling -3.4733E+04  2.9860E+02 -4.2164E+04  8.3875E+03 -5.4590E+04  1.2778E+03  1.7897E+03  9.7063E+02  0.0000E+00
 averages -3.4204E+04  0.0000E+00  1.3279E+04 -1.9526E+05  5.4590E+04  7.6855E+03  0.0000E+00  1.4627E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.8992E-01
 ------------------------------------------------------------------------------------------------------------------------
 ------------------------------------------------------------------------------------------------------------------------

     step     eng_tot    temp_tot     eng_cfg     eng_vdw     eng_cou     eng_bnd     eng_ang     eng_dih     eng_tet
 time          eng_pv    temp_rot     vir_cfg     vir_vdw     vir_cou     vir_bnd     vir_ang     vir_con     vir_tet
 cpu time      volume    temp_shl     eng_shl     vir_shl       alpha        beta       gamma     vir_pmf       press

 ------------------------------------------------------------------------------------------------------------------------
      880 -3.4833E+04  2.9176E+02 -4.2094E+04  8.4126E+03 -5.4493E+04  1.4008E+03  1.7001E+03  8.8501E+02  0.0000E+00
 880.000f -3.4897E+04  0.0000E+00  1.4717E+04 -1.9572E+05  5.4493E+04  9.8530E+03  0.0000E+00  1.4609E+05  0.0000E+00
   1.922m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.5421E-02

  rolling -3.4739E+04  2.9854E+02 -4.2170E+04  8.3877E+03 -5.4572E+04  1.2870E+03  1.7648E+03  9.6313E+02  0.0000E+00
 averages -3.4195E+04  0.0000E+00  1.3228E+04 -1.9529E+05  5.4572E+04  7.6865E+03  0.0000E+00  1.4626E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.9881E-01
 ------------------------------------------------------------------------------------------------------------------------
      890 -3.4621E+04  3.0016E+02 -4.2091E+04  8.3771E+03 -5.4526E+04  1.3860E+03  1.8165E+03  8.5467E+02  0.0000E+00
 890.000f -3.5502E+04  0.0000E+00  1.7586E+04 -1.9530E+05  5.4526E+04  1.2163E+04  0.0000E+00  1.4620E+05  0.0000E+00
   1.943m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -4.8385E-01

  rolling -3.4733E+04  2.9839E+02 -4.2160E+04  8.3907E+03 -5.4560E+04  1.2942E+03  1.7638E+03  9.5150E+02  0.0000E+00
 averages -3.4271E+04  0.0000E+00  1.3465E+04 -1.9535E+05  5.4560E+04  8.0258E+03  0.0000E+00  1.4623E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.5402E-01
 ------------------------------------------------------------------------------------------------------------------------
      900 -3.4807E+04  3.0281E+02 -4.2343E+04  8.3478E+03 -5.4513E+04  1.2939E+03  1.6317E+03  8.9640E+02  0.0000E+00
 900.000f -3.4745E+04  0.0000E+00  1.4886E+04 -1.9493E+05  5.4513E+04  9.1772E+03  0.0000E+00  1.4613E+05  0.0000E+00
   1.963m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  3.4170E-02

  rolling -3.4723E+04  2.9883E+02 -4.2161E+04  8.3961E+03 -5.4552E+04  1.2987E+03  1.7610E+03  9.3587E+02  0.0000E+00
 averages -3.4319E+04  0.0000E+00  1.3663E+04 -1.9545E+05  5.4552E+04  8.3591E+03  0.0000E+00  1.4620E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.2185E-01
 ------------------------------------------------------------------------------------------------------------------------
      910 -3.4939E+04  2.8972E+02 -4.2150E+04  8.3617E+03 -5.4470E+04  1.3415E+03  1.6570E+03  9.6007E+02  0.0000E+00
 910.000f -3.5237E+04  0.0000E+00  1.5316E+04 -1.9509E+05  5.4470E+04  9.9279E+03  0.0000E+00  1.4600E+05  0.0000E+00
   1.982m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.6357E-01

  rolling -3.4741E+04  2.9855E+02 -4.2172E+04  8.4006E+03 -5.4544E+04  1.3038E+03  1.7361E+03  9.3182E+02  0.0000E+00
 averages -3.4380E+04  0.0000E+00  1.3775E+04 -1.9553E+05  5.4544E+04  8.5632E+03  0.0000E+00  1.4620E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.9869E-01
 ------------------------------------------------------------------------------------------------------------------------
      920 -3.4593E+04  2.9361E+02 -4.1900E+04  8.3941E+03 -5.4483E+04  1.3111E+03  1.8617E+03  1.0159E+03  0.0000E+00
 920.000f -3.4281E+04  0.0000E+00  1.3681E+04 -1.9545E+05  5.4483E+04  9.0338E+03  0.0000E+00  1.4562E+05  0.0000E+00
   2.002m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.7087E-01

  rolling -3.4730E+04  2.9835E+02 -4.2156E+04  8.4077E+03 -5.4533E+04  1.3034E+03  1.7303E+03  9.3561E+02  0.0000E+00
 averages -3.4323E+04  0.0000E+00  1.3629E+04 -1.9564E+05  5.4533E+04  8.5811E+03  0.0000E+00  1.4615E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.2357E-01
 ------------------------------------------------------------------------------------------------------------------------
      930 -3.4689E+04  3.0013E+02 -4.2159E+04  8.3487E+03 -5.4409E+04  1.3057E+03  1.6134E+03  9.8231E+02  0.0000E+00
 930.000f -3.5487E+04  0.0000E+00  1.7333E+04 -1.9485E+05  5.4409E+04  1.1933E+04  0.0000E+00  1.4584E+05  0.0000E+00
   2.019m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -4.3798E-01

  rolling -3.4721E+04  2.9870E+02 -4.2155E+04  8.4034E+03 -5.4519E+04  1.3033E+03  1.7203E+03  9.3613E+02  0.0000E+00
 averages -3.4362E+04  0.0000E+00  1.3790E+04 -1.9559E+05  5.4519E+04  8.7564E+03  0.0000E+00  1.4610E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.9740E-01
 ------------------------------------------------------------------------------------------------------------------------
      940 -3.4384E+04  3.0480E+02 -4.1970E+04  8.3337E+03 -5.4436E+04  1.4395E+03  1.7421E+03  9.5137E+02  0.0000E+00
 940.000f -3.6043E+04  0.0000E+00  2.0151E+04 -1.9460E+05  5.4436E+04  1.4104E+04  0.0000E+00  1.4622E+05  0.0000E+00
   2.038m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -9.1102E-01

  rolling -3.4709E+04  2.9827E+02 -4.2132E+04  8.3975E+03 -5.4501E+04  1.3139E+03  1.7198E+03  9.3778E+02  0.0000E+00
 averages -3.4604E+04  0.0000E+00  1.4533E+04 -1.9551E+05  5.4501E+04  9.4639E+03  0.0000E+00  1.4608E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  5.7508E-02
 ------------------------------------------------------------------------------------------------------------------------
      950 -3.4424E+04  2.9436E+02 -4.1750E+04  8.3402E+03 -5.4334E+04  1.3484E+03  1.9770E+03  9.1831E+02  0.0000E+00
 950.000f -3.4736E+04  0.0000E+00  1.5587E+04 -1.9465E+05  5.4334E+04  1.0447E+04  0.0000E+00  1.4546E+05  0.0000E+00
   2.055m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.7105E-01

  rolling -3.4679E+04  2.9851E+02 -4.2109E+04  8.3858E+03 -5.4482E+04  1.3203E+03  1.7309E+03  9.3580E+02  0.0000E+00
 averages -3.4661E+04  0.0000E+00  1.4806E+04 -1.9535E+05  5.4482E+04  9.6698E+03  0.0000E+00  1.4601E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  9.7868E-03
 ------------------------------------------------------------------------------------------------------------------------
 ------------------------------------------------------------------------------------------------------------------------

     step     eng_tot    temp_tot     eng_cfg     eng_vdw     eng_cou     eng_bnd     eng_ang     eng_dih     eng_tet
 time          eng_pv    temp_rot     vir_cfg     vir_vdw     vir_cou     vir_bnd     vir_ang     vir_con     vir_tet
 cpu time      volume    temp_shl     eng_shl     vir_shl       alpha        beta       gamma     vir_pmf       press

 ------------------------------------------------------------------------------------------------------------------------
      960 -3.4398E+04  3.0403E+02 -4.1965E+04  8.3578E+03 -5.4295E+04  1.2806E+03  1.7820E+03  9.1005E+02  0.0000E+00
 960.000f -3.3741E+04  0.0000E+00  1.3164E+04 -1.9489E+05  5.4295E+04  8.1886E+03  0.0000E+00  1.4557E+05  0.0000E+00
   2.077m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  3.6046E-01

  rolling -3.4649E+04  2.9825E+02 -4.2072E+04  8.3760E+03 -5.4457E+04  1.3310E+03  1.7403E+03  9.3801E+02  0.0000E+00
 averages -3.4697E+04  0.0000E+00  1.4991E+04 -1.9522E+05  5.4457E+04  9.8118E+03  0.0000E+00  1.4594E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -2.6382E-02
 ------------------------------------------------------------------------------------------------------------------------
      970 -3.4834E+04  2.8725E+02 -4.1983E+04  8.3662E+03 -5.4323E+04  1.2934E+03  1.6635E+03  1.0160E+03  0.0000E+00
 970.000f -3.5814E+04  0.0000E+00  1.7238E+04 -1.9501E+05  5.4323E+04  1.2186E+04  0.0000E+00  1.4574E+05  0.0000E+00
   2.097m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -5.3789E-01

  rolling -3.4644E+04  2.9845E+02 -4.2072E+04  8.3668E+03 -5.4434E+04  1.3297E+03  1.7329E+03  9.3258E+02  0.0000E+00
 averages -3.4877E+04  0.0000E+00  1.5554E+04 -1.9509E+05  5.4434E+04  1.0305E+04  0.0000E+00  1.4590E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.2777E-01
 ------------------------------------------------------------------------------------------------------------------------
      980 -3.4594E+04  3.0241E+02 -4.2120E+04  8.3290E+03 -5.4303E+04  1.2260E+03  1.7081E+03  9.1946E+02  0.0000E+00
 980.000f -3.4743E+04  0.0000E+00  1.5502E+04 -1.9453E+05  5.4303E+04  1.0255E+04  0.0000E+00  1.4547E+05  0.0000E+00
   2.116m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -8.2123E-02

  rolling -3.4621E+04  2.9866E+02 -4.2055E+04  8.3577E+03 -5.4417E+04  1.3212E+03  1.7425E+03  9.4149E+02  0.0000E+00
 averages -3.5038E+04  0.0000E+00  1.6117E+04 -1.9496E+05  5.4417E+04  1.0799E+04  0.0000E+00  1.4586E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -2.2888E-01
 ------------------------------------------------------------------------------------------------------------------------
      990 -3.4665E+04  2.9667E+02 -4.2048E+04  8.3383E+03 -5.4312E+04  1.2133E+03  1.8105E+03  9.0176E+02  0.0000E+00
 990.000f -3.4085E+04  0.0000E+00  1.3029E+04 -1.9462E+05  5.4312E+04  7.7037E+03  0.0000E+00  1.4563E+05  0.0000E+00
   2.136m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  3.1807E-01

  rolling -3.4626E+04  2.9861E+02 -4.2058E+04  8.3529E+03 -5.4395E+04  1.3057E+03  1.7338E+03  9.4441E+02  0.0000E+00
 averages -3.4917E+04  0.0000E+00  1.5737E+04 -1.9489E+05  5.4395E+04  1.0432E+04  0.0000E+00  1.4579E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.5971E-01
 ------------------------------------------------------------------------------------------------------------------------
     1000 -3.4586E+04  2.9416E+02 -4.1907E+04  8.3177E+03 -5.4282E+04  1.3217E+03  1.8519E+03  8.8390E+02  0.0000E+00
   1.000p -3.4861E+04  0.0000E+00  1.5468E+04 -1.9433E+05  5.4282E+04  1.0155E+04  0.0000E+00  1.4536E+05  0.0000E+00
   2.155m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.5106E-01

  rolling -3.4613E+04  2.9820E+02 -4.2035E+04  8.3498E+03 -5.4376E+04  1.2902E+03  1.7516E+03  9.4887E+02  0.0000E+00
 averages -3.4871E+04  0.0000E+00  1.5616E+04 -1.9482E+05  5.4376E+04  1.0308E+04  0.0000E+00  1.4576E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.4130E-01
 ------------------------------------------------------------------------------------------------------------------------
     1010 -3.4732E+04  2.9620E+02 -4.2104E+04  8.4118E+03 -5.4272E+04  1.2673E+03  1.6460E+03  8.4223E+02  0.0000E+00
   1.010p -3.3924E+04  0.0000E+00  1.2319E+04 -1.9550E+05  5.4272E+04  8.3104E+03  0.0000E+00  1.4524E+05  0.0000E+00
   2.177m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  4.4381E-01

  rolling -3.4582E+04  2.9860E+02 -4.2013E+04  8.3516E+03 -5.4353E+04  1.2830E+03  1.7655E+03  9.3957E+02  0.0000E+00
 averages -3.4784E+04  0.0000E+00  1.5473E+04 -1.9482E+05  5.4353E+04  1.0280E+04  0.0000E+00  1.4566E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.1139E-01
 ------------------------------------------------------------------------------------------------------------------------
     1020 -3.4602E+04  2.9736E+02 -4.2003E+04  8.4232E+03 -5.4323E+04  1.2420E+03  1.6960E+03  9.5861E+02  0.0000E+00
   1.020p -3.3643E+04  0.0000E+00  1.1924E+04 -1.9564E+05  5.4323E+04  7.5435E+03  0.0000E+00  1.4570E+05  0.0000E+00
   2.196m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  5.2650E-01

  rolling -3.4580E+04  2.9875E+02 -4.2016E+04  8.3554E+03 -5.4336E+04  1.2803E+03  1.7534E+03  9.3047E+02  0.0000E+00
 averages -3.4704E+04  0.0000E+00  1.5242E+04 -1.9485E+05  5.4336E+04  1.0123E+04  0.0000E+00  1.4564E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -6.7780E-02
 ------------------------------------------------------------------------------------------------------------------------
     1030 -3.4660E+04  2.9214E+02 -4.1931E+04  8.3774E+03 -5.4261E+04  1.2734E+03  1.7373E+03  9.4219E+02  0.0000E+00
   1.030p -3.3585E+04  0.0000E+00  1.1316E+04 -1.9507E+05  5.4261E+04  6.8727E+03  0.0000E+00  1.4526E+05  0.0000E+00
   2.214m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  5.9021E-01

  rolling -3.4584E+04  2.9839E+02 -4.2011E+04  8.3586E+03 -5.4321E+04  1.2768E+03  1.7492E+03  9.2503E+02  0.0000E+00
 averages -3.4585E+04  0.0000E+00  1.4856E+04 -1.9488E+05  5.4321E+04  9.7996E+03  0.0000E+00  1.4561E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -4.6400E-04
 ------------------------------------------------------------------------------------------------------------------------
 ------------------------------------------------------------------------------------------------------------------------

     step     eng_tot    temp_tot     eng_cfg     eng_vdw     eng_cou     eng_bnd     eng_ang     eng_dih     eng_tet
 time          eng_pv    temp_rot     vir_cfg     vir_vdw     vir_cou     vir_bnd     vir_ang     vir_con     vir_tet
 cpu time      volume    temp_shl     eng_shl     vir_shl       alpha        beta       gamma     vir_pmf       press

 ------------------------------------------------------------------------------------------------------------------------
     1040 -3.4525E+04  2.9266E+02 -4.1809E+04  8.4231E+03 -5.4255E+04  1.3186E+03  1.8503E+03  8.5401E+02  0.0000E+00
   1.040p -3.4034E+04  0.0000E+00  1.3096E+04 -1.9564E+05  5.4255E+04  9.0114E+03  0.0000E+00  1.4546E+05  0.0000E+00
   2.233m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.6941E-01

  rolling -3.4582E+04  2.9849E+02 -4.2011E+04  8.3635E+03 -5.4305E+04  1.2575E+03  1.7547E+03  9.1849E+02  0.0000E+00
 averages -3.4334E+04  0.0000E+00  1.4114E+04 -1.9493E+05  5.4305E+04  9.1862E+03  0.0000E+00  1.4555E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.3612E-01
 ------------------------------------------------------------------------------------------------------------------------
     1050 -3.4467E+04  2.9648E+02 -4.1846E+04  8.3525E+03 -5.4252E+04  1.2672E+03  1.9051E+03  8.8162E+02  0.0000E+00
   1.050p -3.3929E+04  0.0000E+00  1.3145E+04 -1.9479E+05  5.4252E+04  8.1169E+03  0.0000E+00  1.4557E+05  0.0000E+00
   2.250m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.9507E-01

  rolling -3.4575E+04  2.9876E+02 -4.2011E+04  8.3682E+03 -5.4292E+04  1.2468E+03  1.7532E+03  9.1281E+02  0.0000E+00
 averages -3.4188E+04  0.0000E+00  1.3711E+04 -1.9498E+05  5.4292E+04  8.8580E+03  0.0000E+00  1.4554E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.1245E-01
 ------------------------------------------------------------------------------------------------------------------------
     1060 -3.4507E+04  3.0051E+02 -4.1987E+04  8.3864E+03 -5.4241E+04  1.3809E+03  1.5514E+03  9.3586E+02  0.0000E+00
   1.060p -3.3643E+04  0.0000E+00  1.2366E+04 -1.9520E+05  5.4241E+04  8.1644E+03  0.0000E+00  1.4516E+05  0.0000E+00
   2.269m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  4.7453E-01

  rolling -3.4584E+04  2.9872E+02 -4.2019E+04  8.3689E+03 -5.4285E+04  1.2470E+03  1.7391E+03  9.1100E+02  0.0000E+00
 averages -3.4127E+04  0.0000E+00  1.3496E+04 -1.9499E+05  5.4285E+04  8.6985E+03  0.0000E+00  1.4550E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.5129E-01
 ------------------------------------------------------------------------------------------------------------------------
     1070 -3.4512E+04  2.9551E+02 -4.1867E+04  8.4011E+03 -5.4279E+04  1.4696E+03  1.5878E+03  9.5384E+02  0.0000E+00
   1.070p -3.5684E+04  0.0000E+00  1.8227E+04 -1.9540E+05  5.4279E+04  1.3678E+04  0.0000E+00  1.4567E+05  0.0000E+00
   2.286m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -6.4359E-01

  rolling -3.4566E+04  2.9852E+02 -4.1996E+04  8.3746E+03 -5.4281E+04  1.2566E+03  1.7411E+03  9.1289E+02  0.0000E+00
 averages -3.4136E+04  0.0000E+00  1.3569E+04 -1.9506E+05  5.4281E+04  8.8771E+03  0.0000E+00  1.4547E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.3610E-01
 ------------------------------------------------------------------------------------------------------------------------
     1080 -3.4618E+04  3.0185E+02 -4.2131E+04  8.4067E+03 -5.4244E+04  1.2888E+03  1.5108E+03  9.0611E+02  0.0000E+00
   1.080p -3.3909E+04  0.0000E+00  1.2898E+04 -1.9549E+05  5.4244E+04  8.9232E+03  0.0000E+00  1.4522E+05  0.0000E+00
   2.306m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  3.8934E-01

  rolling -3.4562E+04  2.9867E+02 -4.1996E+04  8.3803E+03 -5.4274E+04  1.2747E+03  1.7191E+03  9.0420E+02  0.0000E+00
 averages -3.4079E+04  0.0000E+00  1.3417E+04 -1.9512E+05  5.4274E+04  8.8224E+03  0.0000E+00  1.4544E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.6538E-01
 ------------------------------------------------------------------------------------------------------------------------
     1090 -3.4551E+04  2.9807E+02 -4.1970E+04  8.4356E+03 -5.4291E+04  1.3574E+03  1.6424E+03  8.8605E+02  0.0000E+00
   1.090p -3.3196E+04  0.0000E+00  1.0771E+04 -1.9589E+05  5.4291E+04  6.9902E+03  0.0000E+00  1.4538E+05  0.0000E+00
   2.323m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  7.4401E-01

  rolling -3.4556E+04  2.9858E+02 -4.1987E+04  8.3880E+03 -5.4272E+04  1.2922E+03  1.7014E+03  9.0323E+02  0.0000E+00
 averages -3.4020E+04  0.0000E+00  1.3256E+04 -1.9522E+05  5.4272E+04  8.7738E+03  0.0000E+00  1.4543E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.9401E-01
 ------------------------------------------------------------------------------------------------------------------------
     1100 -3.4599E+04  3.0210E+02 -4.2118E+04  8.4149E+03 -5.4238E+04  1.1382E+03  1.6630E+03  9.0358E+02  0.0000E+00
   1.100p -3.3471E+04  0.0000E+00  1.1652E+04 -1.9567E+05  5.4238E+04  7.8461E+03  0.0000E+00  1.4524E+05  0.0000E+00
   2.342m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  6.1957E-01

  rolling -3.4552E+04  2.9888E+02 -4.1991E+04  8.3975E+03 -5.4268E+04  1.2981E+03  1.6759E+03  9.0496E+02  0.0000E+00
 averages -3.3895E+04  0.0000E+00  1.2907E+04 -1.9535E+05  5.4268E+04  8.5828E+03  0.0000E+00  1.4541E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  3.6066E-01
 ------------------------------------------------------------------------------------------------------------------------
     1110 -3.4636E+04  3.0120E+02 -4.2133E+04  8.3700E+03 -5.4295E+04  1.3341E+03  1.5390E+03  9.1907E+02  0.0000E+00
   1.110p -3.4076E+04  0.0000E+00  1.3310E+04 -1.9513E+05  5.4295E+04  8.5852E+03  0.0000E+00  1.4556E+05  0.0000E+00
   2.359m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  3.0786E-01

  rolling -3.4557E+04  2.9869E+02 -4.1991E+04  8.4007E+03 -5.4268E+04  1.2939E+03  1.6689E+03  9.1284E+02  0.0000E+00
 averages -3.3868E+04  0.0000E+00  1.2802E+04 -1.9541E+05  5.4268E+04  8.5268E+03  0.0000E+00  1.4541E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  3.7817E-01
 ------------------------------------------------------------------------------------------------------------------------
 ------------------------------------------------------------------------------------------------------------------------

     step     eng_tot    temp_tot     eng_cfg     eng_vdw     eng_cou     eng_bnd     eng_ang     eng_dih     eng_tet
 time          eng_pv    temp_rot     vir_cfg     vir_vdw     vir_cou     vir_bnd     vir_ang     vir_con     vir_tet
 cpu time      volume    temp_shl     eng_shl     vir_shl       alpha        beta       gamma     vir_pmf       press

 ------------------------------------------------------------------------------------------------------------------------
     1120 -3.4522E+04  3.1409E+02 -4.2339E+04  8.3897E+03 -5.4265E+04  1.1957E+03  1.5198E+03  8.2069E+02  0.0000E+00
   1.120p -3.3564E+04  0.0000E+00  1.2762E+04 -1.9541E+05  5.4265E+04  8.4672E+03  0.0000E+00  1.4544E+05  0.0000E+00
   2.378m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  5.2565E-01

  rolling -3.4554E+04  2.9901E+02 -4.1996E+04  8.3944E+03 -5.4266E+04  1.3047E+03  1.6616E+03  9.0858E+02  0.0000E+00
 averages -3.3895E+04  0.0000E+00  1.2906E+04 -1.9534E+05  5.4266E+04  8.5951E+03  0.0000E+00  1.4539E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  3.6196E-01
 ------------------------------------------------------------------------------------------------------------------------
     1130 -3.4671E+04  3.0231E+02 -4.2196E+04  8.3797E+03 -5.4269E+04  1.2015E+03  1.6393E+03  8.5300E+02  0.0000E+00
   1.130p -3.4073E+04  0.0000E+00  1.3251E+04 -1.9531E+05  5.4269E+04  8.6452E+03  0.0000E+00  1.4565E+05  0.0000E+00
   2.398m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  3.2873E-01

  rolling -3.4572E+04  2.9893E+02 -4.2012E+04  8.3947E+03 -5.4262E+04  1.3044E+03  1.6524E+03  8.9883E+02  0.0000E+00
 averages -3.3970E+04  0.0000E+00  1.3073E+04 -1.9537E+05  5.4262E+04  8.7964E+03  0.0000E+00  1.4538E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  3.3061E-01
 ------------------------------------------------------------------------------------------------------------------------
     1140 -3.4750E+04  2.9873E+02 -4.2185E+04  8.3573E+03 -5.4234E+04  1.1615E+03  1.6087E+03  9.2196E+02  0.0000E+00
   1.140p -3.3823E+04  0.0000E+00  1.2090E+04 -1.9501E+05  5.4234E+04  7.5917E+03  0.0000E+00  1.4527E+05  0.0000E+00
   2.415m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  5.0872E-01

  rolling -3.4597E+04  2.9906E+02 -4.2041E+04  8.3917E+03 -5.4262E+04  1.3018E+03  1.6326E+03  8.9527E+02  0.0000E+00
 averages -3.4011E+04  0.0000E+00  1.3126E+04 -1.9535E+05  5.4262E+04  8.8232E+03  0.0000E+00  1.4539E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  3.2213E-01
 ------------------------------------------------------------------------------------------------------------------------
     1150 -3.4656E+04  2.9770E+02 -4.2066E+04  8.3492E+03 -5.4189E+04  1.2780E+03  1.5725E+03  9.2362E+02  0.0000E+00
   1.150p -3.4051E+04  0.0000E+00  1.3003E+04 -1.9490E+05  5.4189E+04  8.3420E+03  0.0000E+00  1.4537E+05  0.0000E+00
   2.435m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  3.3217E-01

  rolling -3.4625E+04  2.9890E+02 -4.2064E+04  8.3888E+03 -5.4257E+04  1.2932E+03  1.6084E+03  9.0214E+02  0.0000E+00
 averages -3.3990E+04  0.0000E+00  1.2973E+04 -1.9533E+05  5.4257E+04  8.6994E+03  0.0000E+00  1.4535E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  3.4877E-01
 ------------------------------------------------------------------------------------------------------------------------
     1160 -3.4681E+04  3.0072E+02 -4.2165E+04  8.3297E+03 -5.4181E+04  1.2842E+03  1.5105E+03  8.9101E+02  0.0000E+00
   1.160p -3.4702E+04  0.0000E+00  1.5034E+04 -1.9465E+05  5.4181E+04  1.0056E+04  0.0000E+00  1.4545E+05  0.0000E+00
   2.454m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.1812E-02

  rolling -3.4645E+04  2.9888E+02 -4.2083E+04  8.3888E+03 -5.4251E+04  1.2852E+03  1.5935E+03  9.0033E+02  0.0000E+00
 averages -3.4088E+04  0.0000E+00  1.3208E+04 -1.9535E+05  5.4251E+04  8.9358E+03  0.0000E+00  1.4537E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  3.0546E-01
 ------------------------------------------------------------------------------------------------------------------------
     1170 -3.4508E+04  2.9919E+02 -4.1955E+04  8.3022E+03 -5.4137E+04  1.2767E+03  1.5840E+03  1.0193E+03  0.0000E+00
   1.170p -3.3144E+04  0.0000E+00  1.0799E+04 -1.9429E+05  5.4137E+04  6.1652E+03  0.0000E+00  1.4479E+05  0.0000E+00
   2.474m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  7.4909E-01

  rolling -3.4652E+04  2.9880E+02 -4.2089E+04  8.3762E+03 -5.4241E+04  1.2880E+03  1.5869E+03  9.0030E+02  0.0000E+00
 averages -3.4010E+04  0.0000E+00  1.2946E+04 -1.9520E+05  5.4241E+04  8.5777E+03  0.0000E+00  1.4533E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  3.5280E-01
 ------------------------------------------------------------------------------------------------------------------------
     1180 -3.4366E+04  3.0062E+02 -4.1848E+04  8.3149E+03 -5.4167E+04  1.2993E+03  1.7087E+03  9.9518E+02  0.0000E+00
   1.180p -3.4079E+04  0.0000E+00  1.4103E+04 -1.9446E+05  5.4167E+04  9.1445E+03  0.0000E+00  1.4525E+05  0.0000E+00
   2.491m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.5760E-01

  rolling -3.4643E+04  2.9839E+02 -4.2070E+04  8.3681E+03 -5.4231E+04  1.2751E+03  1.6055E+03  9.1239E+02  0.0000E+00
 averages -3.3883E+04  0.0000E+00  1.2571E+04 -1.9512E+05  5.4231E+04  8.1698E+03  0.0000E+00  1.4529E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  4.1751E-01
 ------------------------------------------------------------------------------------------------------------------------
     1190 -3.4609E+04  2.9516E+02 -4.1956E+04  8.3256E+03 -5.4107E+04  1.3044E+03  1.5567E+03  9.6494E+02  0.0000E+00
   1.190p -3.4767E+04  0.0000E+00  1.5165E+04 -1.9460E+05  5.4107E+04  1.0904E+04  0.0000E+00  1.4475E+05  0.0000E+00
   2.510m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -8.6408E-02

  rolling -3.4633E+04  2.9870E+02 -4.2068E+04  8.3574E+03 -5.4217E+04  1.2659E+03  1.6084E+03  9.1729E+02  0.0000E+00
 averages -3.3986E+04  0.0000E+00  1.2928E+04 -1.9499E+05  5.4217E+04  8.4463E+03  0.0000E+00  1.4526E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  3.5518E-01
 ------------------------------------------------------------------------------------------------------------------------
 ------------------------------------------------------------------------------------------------------------------------

     step     eng_tot    temp_tot     eng_cfg     eng_vdw     eng_cou     eng_bnd     eng_ang     eng_dih     eng_tet
 time          eng_pv    temp_rot     vir_cfg     vir_vdw     vir_cou     vir_bnd     vir_ang     vir_con     vir_tet
 cpu time      volume    temp_shl     eng_shl     vir_shl       alpha        beta       gamma     vir_pmf       press

 ------------------------------------------------------------------------------------------------------------------------
     1200 -3.4481E+04  3.0193E+02 -4.1996E+04  8.2940E+03 -5.4111E+04  1.1766E+03  1.6540E+03  9.9092E+02  0.0000E+00
   1.200p -3.4141E+04  0.0000E+00  1.4008E+04 -1.9419E+05  5.4111E+04  9.0410E+03  0.0000E+00  1.4504E+05  0.0000E+00
   2.529m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.8688E-01

  rolling -3.4625E+04  2.9857E+02 -4.2056E+04  8.3471E+03 -5.4202E+04  1.2696E+03  1.6020E+03  9.2693E+02  0.0000E+00
 averages -3.4101E+04  0.0000E+00  1.3289E+04 -1.9487E+05  5.4202E+04  8.7369E+03  0.0000E+00  1.4522E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.8786E-01
 ------------------------------------------------------------------------------------------------------------------------
     1210 -3.4618E+04  2.9385E+02 -4.1932E+04  8.2665E+03 -5.4075E+04  1.2303E+03  1.7147E+03  9.3202E+02  0.0000E+00
   1.210p -3.4532E+04  0.0000E+00  1.4370E+04 -1.9384E+05  5.4075E+04  9.0028E+03  0.0000E+00  1.4513E+05  0.0000E+00
   2.549m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  4.7098E-02

  rolling -3.4618E+04  2.9849E+02 -4.2047E+04  8.3350E+03 -5.4184E+04  1.2685E+03  1.6055E+03  9.2806E+02  0.0000E+00
 averages -3.4139E+04  0.0000E+00  1.3422E+04 -1.9472E+05  5.4184E+04  8.7474E+03  0.0000E+00  1.4521E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.6282E-01
 ------------------------------------------------------------------------------------------------------------------------
     1220 -3.4433E+04  3.0217E+02 -4.1954E+04  8.2494E+03 -5.4053E+04  1.1008E+03  1.7707E+03  9.7870E+02  0.0000E+00
   1.220p -3.4514E+04  0.0000E+00  1.5284E+04 -1.9364E+05  5.4053E+04  1.0026E+04  0.0000E+00  1.4485E+05  0.0000E+00
   2.568m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -4.4398E-02

  rolling -3.4603E+04  2.9833E+02 -4.2028E+04  8.3243E+03 -5.4163E+04  1.2492E+03  1.6236E+03  9.3744E+02  0.0000E+00
 averages -3.4196E+04  0.0000E+00  1.3631E+04 -1.9458E+05  5.4163E+04  8.8804E+03  0.0000E+00  1.4517E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.2314E-01
 ------------------------------------------------------------------------------------------------------------------------
     1230 -3.4321E+04  3.0305E+02 -4.1864E+04  8.2639E+03 -5.4069E+04  1.2106E+03  1.8043E+03  9.2628E+02  0.0000E+00
   1.230p -3.3545E+04  0.0000E+00  1.2757E+04 -1.9384E+05  5.4069E+04  7.3634E+03  0.0000E+00  1.4516E+05  0.0000E+00
   2.588m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  4.2603E-01

  rolling -3.4564E+04  2.9841E+02 -4.1991E+04  8.3099E+03 -5.4141E+04  1.2451E+03  1.6460E+03  9.4931E+02  0.0000E+00
 averages -3.4186E+04  0.0000E+00  1.3721E+04 -1.9440E+05  5.4141E+04  8.8665E+03  0.0000E+00  1.4511E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.0732E-01
 ------------------------------------------------------------------------------------------------------------------------
     1240 -3.4375E+04  2.9827E+02 -4.1799E+04  8.3725E+03 -5.4084E+04  1.0858E+03  1.9190E+03  9.0832E+02  0.0000E+00
   1.240p -3.2805E+04  0.0000E+00  1.0137E+04 -1.9526E+05  5.4084E+04  6.3652E+03  0.0000E+00  1.4495E+05  0.0000E+00
   2.605m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  8.6189E-01

  rolling -3.4526E+04  2.9834E+02 -4.1951E+04  8.3058E+03 -5.4124E+04  1.2384E+03  1.6763E+03  9.5263E+02  0.0000E+00
 averages -3.4099E+04  0.0000E+00  1.3569E+04 -1.9435E+05  5.4124E+04  8.7239E+03  0.0000E+00  1.4507E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.3445E-01
 ------------------------------------------------------------------------------------------------------------------------
     1250 -3.4463E+04  3.0225E+02 -4.1986E+04  8.3401E+03 -5.4057E+04  1.2215E+03  1.6343E+03  8.7571E+02  0.0000E+00
   1.250p -3.3012E+04  0.0000E+00  1.0692E+04 -1.9489E+05  5.4057E+04  6.6589E+03  0.0000E+00  1.4487E+05  0.0000E+00
   2.624m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  7.9662E-01

  rolling -3.4496E+04  2.9863E+02 -4.1928E+04  8.3064E+03 -5.4110E+04  1.2478E+03  1.6798E+03  9.4819E+02  0.0000E+00
 averages -3.4015E+04  0.0000E+00  1.3424E+04 -1.9437E+05  5.4110E+04  8.6170E+03  0.0000E+00  1.4506E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.6371E-01
 ------------------------------------------------------------------------------------------------------------------------
     1260 -3.4540E+04  2.9596E+02 -4.1906E+04  8.3381E+03 -5.4039E+04  1.2541E+03  1.6440E+03  8.9670E+02  0.0000E+00
   1.260p -3.4479E+04  0.0000E+00  1.4549E+04 -1.9488E+05  5.4039E+04  1.0634E+04  0.0000E+00  1.4476E+05  0.0000E+00
   2.641m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  3.3529E-02

  rolling -3.4483E+04  2.9845E+02 -4.1911E+04  8.3048E+03 -5.4097E+04  1.2477E+03  1.6858E+03  9.4791E+02  0.0000E+00
 averages -3.3953E+04  0.0000E+00  1.3266E+04 -1.9436E+05  5.4097E+04  8.5198E+03  0.0000E+00  1.4501E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.9100E-01
 ------------------------------------------------------------------------------------------------------------------------
     1270 -3.4443E+04  3.0589E+02 -4.2056E+04  8.3698E+03 -5.4059E+04  1.1731E+03  1.6232E+03  8.3627E+02  0.0000E+00
   1.270p -3.3841E+04  0.0000E+00  1.3421E+04 -1.9527E+05  5.4059E+04  9.5522E+03  0.0000E+00  1.4508E+05  0.0000E+00
   2.661m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  3.3039E-01

  rolling -3.4466E+04  2.9880E+02 -4.1903E+04  8.3103E+03 -5.4085E+04  1.2288E+03  1.7040E+03  9.3945E+02  0.0000E+00
 averages -3.3987E+04  0.0000E+00  1.3435E+04 -1.9444E+05  5.4085E+04  8.8029E+03  0.0000E+00  1.4499E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.6320E-01
 ------------------------------------------------------------------------------------------------------------------------
 ------------------------------------------------------------------------------------------------------------------------

     step     eng_tot    temp_tot     eng_cfg     eng_vdw     eng_cou     eng_bnd     eng_ang     eng_dih     eng_tet
 time          eng_pv    temp_rot     vir_cfg     vir_vdw     vir_cou     vir_bnd     vir_ang     vir_con     vir_tet
 cpu time      volume    temp_shl     eng_shl     vir_shl       alpha        beta       gamma     vir_pmf       press

 ------------------------------------------------------------------------------------------------------------------------
     1280 -3.4588E+04  2.9655E+02 -4.1969E+04  8.3674E+03 -5.4105E+04  1.1600E+03  1.7665E+03  8.4191E+02  0.0000E+00
   1.280p -3.3019E+04  0.0000E+00  1.0055E+04 -1.9527E+05  5.4105E+04  6.0880E+03  0.0000E+00  1.4513E+05  0.0000E+00
   2.680m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  8.6112E-01

  rolling -3.4482E+04  2.9883E+02 -4.1920E+04  8.3166E+03 -5.4079E+04  1.2263E+03  1.6988E+03  9.1806E+02  0.0000E+00
 averages -3.3979E+04  0.0000E+00  1.3367E+04 -1.9454E+05  5.4079E+04  8.8120E+03  0.0000E+00  1.4501E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.7604E-01
 ------------------------------------------------------------------------------------------------------------------------
     1290 -3.4467E+04  3.0312E+02 -4.2012E+04  8.3746E+03 -5.4041E+04  1.3481E+03  1.4535E+03  8.5276E+02  0.0000E+00
   1.290p -3.2792E+04  0.0000E+00  1.0061E+04 -1.9539E+05  5.4041E+04  6.7745E+03  0.0000E+00  1.4463E+05  0.0000E+00
   2.697m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  9.1989E-01

  rolling -3.4478E+04  2.9870E+02 -4.1913E+04  8.3216E+03 -5.4073E+04  1.2272E+03  1.7014E+03  9.1017E+02  0.0000E+00
 averages -3.3799E+04  0.0000E+00  1.2831E+04 -1.9461E+05  5.4073E+04  8.3819E+03  0.0000E+00  1.4499E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  3.7289E-01
 ------------------------------------------------------------------------------------------------------------------------
     1300 -3.4895E+04  2.8230E+02 -4.1921E+04  8.3779E+03 -5.4067E+04  1.2653E+03  1.6111E+03  8.9150E+02  0.0000E+00
   1.300p -3.5210E+04  0.0000E+00  1.4999E+04 -1.9543E+05  5.4067E+04  1.1661E+04  0.0000E+00  1.4470E+05  0.0000E+00
   2.717m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.7317E-01

  rolling -3.4504E+04  2.9862E+02 -4.1937E+04  8.3270E+03 -5.4066E+04  1.2178E+03  1.6905E+03  8.9420E+02  0.0000E+00
 averages -3.3753E+04  0.0000E+00  1.2611E+04 -1.9470E+05  5.4066E+04  8.2910E+03  0.0000E+00  1.4495E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  4.1241E-01
 ------------------------------------------------------------------------------------------------------------------------
     1310 -3.4427E+04  3.0358E+02 -4.1983E+04  8.3270E+03 -5.4065E+04  1.1887E+03  1.7325E+03  8.3402E+02  0.0000E+00
   1.310p -3.3676E+04  0.0000E+00  1.2858E+04 -1.9473E+05  5.4065E+04  8.4608E+03  0.0000E+00  1.4506E+05  0.0000E+00
   2.736m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  4.1237E-01

  rolling -3.4489E+04  2.9869E+02 -4.1923E+04  8.3354E+03 -5.4066E+04  1.2246E+03  1.6932E+03  8.8923E+02  0.0000E+00
 averages -3.3764E+04  0.0000E+00  1.2694E+04 -1.9482E+05  5.4066E+04  8.5045E+03  0.0000E+00  1.4495E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  3.9788E-01
 ------------------------------------------------------------------------------------------------------------------------
     1320 -3.4646E+04  2.9482E+02 -4.1984E+04  8.2785E+03 -5.4022E+04  1.2201E+03  1.6449E+03  8.9438E+02  0.0000E+00
   1.320p -3.3335E+04  0.0000E+00  1.0743E+04 -1.9407E+05  5.4022E+04  6.1246E+03  0.0000E+00  1.4467E+05  0.0000E+00
   2.756m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  7.1950E-01

  rolling -3.4504E+04  2.9867E+02 -4.1938E+04  8.3397E+03 -5.4062E+04  1.2235E+03  1.6805E+03  8.8013E+02  0.0000E+00
 averages -3.3633E+04  0.0000E+00  1.2254E+04 -1.9488E+05  5.4062E+04  8.1488E+03  0.0000E+00  1.4493E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  4.7813E-01
 ------------------------------------------------------------------------------------------------------------------------
     1330 -3.4556E+04  2.9429E+02 -4.1880E+04  8.2668E+03 -5.3993E+04  1.1809E+03  1.7721E+03  8.9271E+02  0.0000E+00
   1.330p -3.4468E+04  0.0000E+00  1.4385E+04 -1.9389E+05  5.3993E+04  9.3104E+03  0.0000E+00  1.4497E+05  0.0000E+00
   2.775m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  4.8299E-02

  rolling -3.4519E+04  2.9866E+02 -4.1952E+04  8.3406E+03 -5.4058E+04  1.2194E+03  1.6743E+03  8.7188E+02  0.0000E+00
 averages -3.3605E+04  0.0000E+00  1.2124E+04 -1.9490E+05  5.4058E+04  8.0416E+03  0.0000E+00  1.4492E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  5.0185E-01
 ------------------------------------------------------------------------------------------------------------------------
     1340 -3.4380E+04  3.0460E+02 -4.1961E+04  8.2450E+03 -5.3898E+04  1.1745E+03  1.6197E+03  8.9749E+02  0.0000E+00
   1.340p -3.4261E+04  0.0000E+00  1.4807E+04 -1.9356E+05  5.3898E+04  9.7399E+03  0.0000E+00  1.4473E+05  0.0000E+00
   2.795m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  6.5111E-02

  rolling -3.4521E+04  2.9880E+02 -4.1957E+04  8.3346E+03 -5.4044E+04  1.2234E+03  1.6577E+03  8.7049E+02  0.0000E+00
 averages -3.3732E+04  0.0000E+00  1.2507E+04 -1.9482E+05  5.4044E+04  8.3935E+03  0.0000E+00  1.4489E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  4.3300E-01
 ------------------------------------------------------------------------------------------------------------------------
     1350 -3.4401E+04  2.9729E+02 -4.1800E+04  8.2983E+03 -5.3868E+04  1.0981E+03  1.7233E+03  9.4854E+02  0.0000E+00
   1.350p -3.1975E+04  0.0000E+00  7.5216E+03 -1.9415E+05  5.3868E+04  3.3994E+03  0.0000E+00  1.4440E+05  0.0000E+00
   2.812m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.3315E+00

  rolling -3.4527E+04  2.9846E+02 -4.1955E+04  8.3260E+03 -5.4025E+04  1.2073E+03  1.6613E+03  8.7485E+02  0.0000E+00
 averages -3.3749E+04  0.0000E+00  1.2523E+04 -1.9469E+05  5.4025E+04  8.3743E+03  0.0000E+00  1.4482E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  4.2700E-01
 ------------------------------------------------------------------------------------------------------------------------
 ------------------------------------------------------------------------------------------------------------------------

     step     eng_tot    temp_tot     eng_cfg     eng_vdw     eng_cou     eng_bnd     eng_ang     eng_dih     eng_tet
 time          eng_pv    temp_rot     vir_cfg     vir_vdw     vir_cou     vir_bnd     vir_ang     vir_con     vir_tet
 cpu time      volume    temp_shl     eng_shl     vir_shl       alpha        beta       gamma     vir_pmf       press

 ------------------------------------------------------------------------------------------------------------------------
     1360 -3.4279E+04  2.9774E+02 -4.1690E+04  8.2468E+03 -5.3832E+04  1.3022E+03  1.6696E+03  9.2357E+02  0.0000E+00
   1.360p -3.2687E+04  0.0000E+00  1.0043E+04 -1.9342E+05  5.3832E+04  5.3018E+03  0.0000E+00  1.4433E+05  0.0000E+00
   2.831m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  8.7420E-01

  rolling -3.4506E+04  2.9840E+02 -4.1933E+04  8.3199E+03 -5.4005E+04  1.2053E+03  1.6668E+03  8.7966E+02  0.0000E+00
 averages -3.3565E+04  0.0000E+00  1.2031E+04 -1.9459E+05  5.4005E+04  7.8368E+03  0.0000E+00  1.4478E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  5.1641E-01
 ------------------------------------------------------------------------------------------------------------------------
     1370 -3.4471E+04  2.8835E+02 -4.1648E+04  8.2325E+03 -5.3853E+04  1.2950E+03  1.7476E+03  9.2960E+02  0.0000E+00
   1.370p -3.5161E+04  0.0000E+00  1.6422E+04 -1.9326E+05  5.3853E+04  1.1453E+04  0.0000E+00  1.4438E+05  0.0000E+00
   2.851m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.7848E-01

  rolling -3.4500E+04  2.9824E+02 -4.1922E+04  8.3076E+03 -5.3985E+04  1.2104E+03  1.6588E+03  8.8544E+02  0.0000E+00
 averages -3.3545E+04  0.0000E+00  1.1983E+04 -1.9441E+05  5.3985E+04  7.6603E+03  0.0000E+00  1.4474E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  5.2385E-01
 ------------------------------------------------------------------------------------------------------------------------
     1380 -3.4380E+04  3.0131E+02 -4.1879E+04  8.2918E+03 -5.3812E+04  1.2427E+03  1.5058E+03  8.9270E+02  0.0000E+00
   1.380p -3.4493E+04  0.0000E+00  1.5337E+04 -1.9402E+05  5.3812E+04  1.0969E+04  0.0000E+00  1.4457E+05  0.0000E+00
   2.868m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -6.2005E-02

  rolling -3.4469E+04  2.9856E+02 -4.1899E+04  8.2974E+03 -5.3960E+04  1.2138E+03  1.6564E+03  8.9272E+02  0.0000E+00
 averages -3.3659E+04  0.0000E+00  1.2434E+04 -1.9425E+05  5.3960E+04  8.0465E+03  0.0000E+00  1.4468E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  4.4431E-01
 ------------------------------------------------------------------------------------------------------------------------
     1390 -3.4495E+04  2.9695E+02 -4.1886E+04  8.2336E+03 -5.3825E+04  1.2020E+03  1.5965E+03  9.0720E+02  0.0000E+00
   1.390p -3.4645E+04  0.0000E+00  1.5233E+04 -1.9323E+05  5.3825E+04  1.0098E+04  0.0000E+00  1.4454E+05  0.0000E+00
   2.887m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -8.2586E-02

  rolling -3.4466E+04  2.9853E+02 -4.1896E+04  8.2854E+03 -5.3934E+04  1.2031E+03  1.6516E+03  8.9778E+02  0.0000E+00
 averages -3.3855E+04  0.0000E+00  1.3026E+04 -1.9406E+05  5.3934E+04  8.5008E+03  0.0000E+00  1.4465E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  3.3567E-01
 ------------------------------------------------------------------------------------------------------------------------
     1400 -3.4462E+04  2.8930E+02 -4.1662E+04  8.2237E+03 -5.3837E+04  1.2799E+03  1.6659E+03  1.0056E+03  0.0000E+00
   1.400p -3.4461E+04  0.0000E+00  1.4399E+04 -1.9308E+05  5.3837E+04  9.1943E+03  0.0000E+00  1.4445E+05  0.0000E+00
   2.907m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  3.9925E-04

  rolling -3.4438E+04  2.9834E+02 -4.1863E+04  8.2715E+03 -5.3913E+04  1.2030E+03  1.6692E+03  9.0594E+02  0.0000E+00
 averages -3.3883E+04  0.0000E+00  1.3186E+04 -1.9385E+05  5.3913E+04  8.4929E+03  0.0000E+00  1.4463E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  3.0461E-01
 ------------------------------------------------------------------------------------------------------------------------
     1410 -3.4519E+04  2.9800E+02 -4.1936E+04  8.2423E+03 -5.3887E+04  1.1529E+03  1.6149E+03  9.4055E+02  0.0000E+00
   1.410p -3.3864E+04  0.0000E+00  1.2869E+04 -1.9331E+05  5.3887E+04  7.6658E+03  0.0000E+00  1.4462E+05  0.0000E+00
   2.926m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  3.5943E-01

  rolling -3.4433E+04  2.9860E+02 -4.1864E+04  8.2591E+03 -5.3891E+04  1.1874E+03  1.6644E+03  9.1577E+02  0.0000E+00
 averages -3.3839E+04  0.0000E+00  1.3083E+04 -1.9365E+05  5.3891E+04  8.2706E+03  0.0000E+00  1.4457E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  3.2586E-01
 ------------------------------------------------------------------------------------------------------------------------
     1420 -3.4365E+04  2.8705E+02 -4.1510E+04  8.2487E+03 -5.3860E+04  1.3341E+03  1.8617E+03  9.0611E+02  0.0000E+00
   1.420p -3.2943E+04  0.0000E+00  1.0021E+04 -1.9343E+05  5.3860E+04  5.1961E+03  0.0000E+00  1.4439E+05  0.0000E+00
   2.945m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  7.8078E-01

  rolling -3.4417E+04  2.9814E+02 -4.1837E+04  8.2536E+03 -5.3875E+04  1.1976E+03  1.6685E+03  9.1863E+02  0.0000E+00
 averages -3.3834E+04  0.0000E+00  1.3094E+04 -1.9355E+05  5.3875E+04  8.2191E+03  0.0000E+00  1.4455E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  3.1972E-01
 ------------------------------------------------------------------------------------------------------------------------
     1430 -3.4442E+04  2.9160E+02 -4.1700E+04  8.2634E+03 -5.3793E+04  1.2419E+03  1.6324E+03  9.5615E+02  0.0000E+00
   1.430p -3.4053E+04  0.0000E+00  1.3349E+04 -1.9366E+05  5.3793E+04  8.8820E+03  0.0000E+00  1.4434E+05  0.0000E+00
   2.965m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.1339E-01

  rolling -3.4389E+04  2.9845E+02 -4.1817E+04  8.2532E+03 -5.3857E+04  1.1963E+03  1.6646E+03  9.2536E+02  0.0000E+00
 averages -3.3759E+04  0.0000E+00  1.2967E+04 -1.9353E+05  5.3857E+04  8.1043E+03  0.0000E+00  1.4453E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  3.4571E-01
 ------------------------------------------------------------------------------------------------------------------------
 ------------------------------------------------------------------------------------------------------------------------

     step     eng_tot    temp_tot     eng_cfg     eng_vdw     eng_cou     eng_bnd     eng_ang     eng_dih     eng_tet
 time          eng_pv    temp_rot     vir_cfg     vir_vdw     vir_cou     vir_bnd     vir_ang     vir_con     vir_tet
 cpu time      volume    temp_shl     eng_shl     vir_shl       alpha        beta       gamma     vir_pmf       press

 ------------------------------------------------------------------------------------------------------------------------
     1440 -3.4455E+04  3.0725E+02 -4.2102E+04  8.3350E+03 -5.3793E+04  1.1532E+03  1.3686E+03  8.3481E+02  0.0000E+00
   1.440p -3.4045E+04  0.0000E+00  1.4065E+04 -1.9458E+05  5.3793E+04  1.0490E+04  0.0000E+00  1.4436E+05  0.0000E+00
   2.984m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.2488E-01

  rolling -3.4385E+04  2.9877E+02 -4.1821E+04  8.2566E+03 -5.3842E+04  1.2018E+03  1.6395E+03  9.2342E+02  0.0000E+00
 averages -3.3730E+04  0.0000E+00  1.2908E+04 -1.9356E+05  5.3842E+04  8.1249E+03  0.0000E+00  1.4450E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  3.5934E-01
 ------------------------------------------------------------------------------------------------------------------------
     1450 -3.4562E+04  3.0150E+02 -4.2066E+04  8.2597E+03 -5.3800E+04  1.2113E+03  1.3741E+03  8.8954E+02  0.0000E+00
   1.450p -3.4216E+04  0.0000E+00  1.3971E+04 -1.9364E+05  5.3800E+04  9.5090E+03  0.0000E+00  1.4430E+05  0.0000E+00
   3.002m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.8973E-01

  rolling -3.4401E+04  2.9889E+02 -4.1840E+04  8.2594E+03 -5.3834E+04  1.2112E+03  1.6072E+03  9.1592E+02  0.0000E+00
 averages -3.3839E+04  0.0000E+00  1.3193E+04 -1.9358E+05  5.3834E+04  8.4698E+03  0.0000E+00  1.4447E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  3.0842E-01
 ------------------------------------------------------------------------------------------------------------------------
     1460 -3.4482E+04  2.9995E+02 -4.1948E+04  8.2053E+03 -5.3798E+04  1.2448E+03  1.4948E+03  9.0576E+02  0.0000E+00
   1.460p -3.4449E+04  0.0000E+00  1.4830E+04 -1.9292E+05  5.3798E+04  9.5896E+03  0.0000E+00  1.4436E+05  0.0000E+00
   3.021m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.8448E-02

  rolling -3.4425E+04  2.9890E+02 -4.1864E+04  8.2547E+03 -5.3829E+04  1.2119E+03  1.5845E+03  9.1373E+02  0.0000E+00
 averages -3.4093E+04  0.0000E+00  1.3884E+04 -1.9353E+05  5.3829E+04  9.1203E+03  0.0000E+00  1.4446E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.8192E-01
 ------------------------------------------------------------------------------------------------------------------------
     1470 -3.4489E+04  2.9013E+02 -4.1709E+04  8.1762E+03 -5.3781E+04  1.3219E+03  1.7175E+03  8.5559E+02  0.0000E+00
   1.470p -3.3519E+04  0.0000E+00  1.1534E+04 -1.9251E+05  5.3781E+04  6.2114E+03  0.0000E+00  1.4405E+05  0.0000E+00
   3.041m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  5.3212E-01

  rolling -3.4439E+04  2.9868E+02 -4.1873E+04  8.2512E+03 -5.3824E+04  1.2083E+03  1.5830E+03  9.0815E+02  0.0000E+00
 averages -3.4066E+04  0.0000E+00  1.3749E+04 -1.9348E+05  5.3824E+04  8.9840E+03  0.0000E+00  1.4442E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.0479E-01
 ------------------------------------------------------------------------------------------------------------------------
     1480 -3.4554E+04  3.0299E+02 -4.2095E+04  8.1096E+03 -5.3684E+04  1.0678E+03  1.5485E+03  8.6298E+02  0.0000E+00
   1.480p -3.2651E+04  0.0000E+00  9.3727E+03 -1.9167E+05  5.3684E+04  3.3197E+03  0.0000E+00  1.4404E+05  0.0000E+00
   3.060m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.0447E+00

  rolling -3.4452E+04  2.9887E+02 -4.1891E+04  8.2378E+03 -5.3812E+04  1.1955E+03  1.5822E+03  9.0567E+02  0.0000E+00
 averages -3.3876E+04  0.0000E+00  1.3149E+04 -1.9331E+05  5.3812E+04  8.2673E+03  0.0000E+00  1.4438E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  3.1616E-01
 ------------------------------------------------------------------------------------------------------------------------
     1490 -3.4515E+04  3.0188E+02 -4.2028E+04  8.1362E+03 -5.3685E+04  1.0903E+03  1.5762E+03  8.5412E+02  0.0000E+00
   1.490p -3.4046E+04  0.0000E+00  1.3620E+04 -1.9201E+05  5.3685E+04  7.7772E+03  0.0000E+00  1.4417E+05  0.0000E+00
   3.077m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.5747E-01

  rolling -3.4464E+04  2.9883E+02 -4.1902E+04  8.2242E+03 -5.3799E+04  1.1909E+03  1.5825E+03  8.9937E+02  0.0000E+00
 averages -3.3748E+04  0.0000E+00  1.2728E+04 -1.9313E+05  5.3799E+04  7.7450E+03  0.0000E+00  1.4432E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  3.9296E-01
 ------------------------------------------------------------------------------------------------------------------------
     1500 -3.4331E+04  3.0495E+02 -4.1920E+04  8.1678E+03 -5.3655E+04  1.2242E+03  1.4458E+03  8.9656E+02  0.0000E+00
   1.500p -3.4394E+04  0.0000E+00  1.5370E+04 -1.9244E+05  5.3655E+04  1.0116E+04  0.0000E+00  1.4404E+05  0.0000E+00
   3.097m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.4821E-02

  rolling -3.4464E+04  2.9895E+02 -4.1904E+04  8.2169E+03 -5.3782E+04  1.1908E+03  1.5768E+03  8.9339E+02  0.0000E+00
 averages -3.3785E+04  0.0000E+00  1.2844E+04 -1.9304E+05  5.3782E+04  7.8231E+03  0.0000E+00  1.4428E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  3.7278E-01
 ------------------------------------------------------------------------------------------------------------------------
     1510 -3.4421E+04  3.0035E+02 -4.1897E+04  8.1910E+03 -5.3679E+04  1.2799E+03  1.3317E+03  9.7913E+02  0.0000E+00
   1.510p -3.3438E+04  0.0000E+00  1.2000E+04 -1.9271E+05  5.3679E+04  7.2041E+03  0.0000E+00  1.4383E+05  0.0000E+00
   3.114m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  5.3994E-01

  rolling -3.4472E+04  2.9865E+02 -4.1905E+04  8.2109E+03 -5.3763E+04  1.2079E+03  1.5481E+03  8.9118E+02  0.0000E+00
 averages -3.3791E+04  0.0000E+00  1.2824E+04 -1.9297E+05  5.3763E+04  7.8242E+03  0.0000E+00  1.4421E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  3.7371E-01
 ------------------------------------------------------------------------------------------------------------------------
 ------------------------------------------------------------------------------------------------------------------------

     step     eng_tot    temp_tot     eng_cfg     eng_vdw     eng_cou     eng_bnd     eng_ang     eng_dih     eng_tet
 time          eng_pv    temp_rot     vir_cfg     vir_vdw     vir_cou     vir_bnd     vir_ang     vir_con     vir_tet
 cpu time      volume    temp_shl     eng_shl     vir_shl       alpha        beta       gamma     vir_pmf       press

 ------------------------------------------------------------------------------------------------------------------------
     1520 -3.4355E+04  3.0184E+02 -4.1867E+04  8.2060E+03 -5.3622E+04  1.2053E+03  1.5106E+03  8.3216E+02  0.0000E+00
   1.520p -3.3244E+04  0.0000E+00  1.1691E+04 -1.9289E+05  5.3622E+04  7.4418E+03  0.0000E+00  1.4352E+05  0.0000E+00
   3.133m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  6.1007E-01

  rolling -3.4469E+04  2.9906E+02 -4.1912E+04  8.2068E+03 -5.3739E+04  1.2096E+03  1.5197E+03  8.9046E+02  0.0000E+00
 averages -3.3799E+04  0.0000E+00  1.2878E+04 -1.9293E+05  5.3739E+04  7.9520E+03  0.0000E+00  1.4411E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  3.6760E-01
 ------------------------------------------------------------------------------------------------------------------------
     1530 -3.4331E+04  3.0104E+02 -4.1824E+04  8.2512E+03 -5.3612E+04  1.3251E+03  1.3786E+03  8.3296E+02  0.0000E+00
   1.530p -3.3229E+04  0.0000E+00  1.1679E+04 -1.9345E+05  5.3612E+04  7.8749E+03  0.0000E+00  1.4364E+05  0.0000E+00
   3.151m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  6.0487E-01

  rolling -3.4481E+04  2.9879E+02 -4.1917E+04  8.2049E+03 -5.3718E+04  1.2195E+03  1.4973E+03  8.7930E+02  0.0000E+00
 averages -3.3819E+04  0.0000E+00  1.2888E+04 -1.9290E+05  5.3718E+04  8.0655E+03  0.0000E+00  1.4400E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  3.6328E-01
 ------------------------------------------------------------------------------------------------------------------------
     1540 -3.4603E+04  2.9620E+02 -4.1975E+04  8.1286E+03 -5.3614E+04  1.2351E+03  1.4046E+03  8.7009E+02  0.0000E+00
   1.540p -3.4218E+04  0.0000E+00  1.3588E+04 -1.9187E+05  5.3614E+04  8.2231E+03  0.0000E+00  1.4362E+05  0.0000E+00
   3.168m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.1153E-01

  rolling -3.4496E+04  2.9857E+02 -4.1927E+04  8.1945E+03 -5.3699E+04  1.2136E+03  1.4885E+03  8.7474E+02  0.0000E+00
 averages -3.3773E+04  0.0000E+00  1.2691E+04 -1.9276E+05  5.3699E+04  7.8332E+03  0.0000E+00  1.4392E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  3.9731E-01
 ------------------------------------------------------------------------------------------------------------------------
     1550 -3.4545E+04  2.9577E+02 -4.1907E+04  8.0952E+03 -5.3604E+04  1.1020E+03  1.5141E+03  9.8587E+02  0.0000E+00
   1.550p -3.3733E+04  0.0000E+00  1.2284E+04 -1.9142E+05  5.3604E+04  6.5640E+03  0.0000E+00  1.4354E+05  0.0000E+00
   3.187m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  4.4617E-01

  rolling -3.4489E+04  2.9856E+02 -4.1919E+04  8.1744E+03 -5.3681E+04  1.2115E+03  1.4921E+03  8.8371E+02  0.0000E+00
 averages -3.3744E+04  0.0000E+00  1.2627E+04 -1.9249E+05  5.3681E+04  7.5649E+03  0.0000E+00  1.4387E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  4.0887E-01
 ------------------------------------------------------------------------------------------------------------------------
     1560 -3.4367E+04  2.9530E+02 -4.1717E+04  8.1277E+03 -5.3569E+04  1.2104E+03  1.6084E+03  9.0548E+02  0.0000E+00
   1.560p -3.4904E+04  0.0000E+00  1.6308E+04 -1.9184E+05  5.3569E+04  1.0897E+04  0.0000E+00  1.4368E+05  0.0000E+00
   3.205m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -2.9439E-01

  rolling -3.4474E+04  2.9850E+02 -4.1903E+04  8.1632E+03 -5.3659E+04  1.2011E+03  1.5049E+03  8.8692E+02  0.0000E+00
 averages -3.3708E+04  0.0000E+00  1.2562E+04 -1.9234E+05  5.3659E+04  7.4318E+03  0.0000E+00  1.4381E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  4.2016E-01
 ------------------------------------------------------------------------------------------------------------------------
     1570 -3.4416E+04  3.0335E+02 -4.1966E+04  8.1058E+03 -5.3529E+04  1.2118E+03  1.4470E+03  7.9750E+02  0.0000E+00
   1.570p -3.5014E+04  0.0000E+00  1.6894E+04 -1.9156E+05  5.3529E+04  1.1303E+04  0.0000E+00  1.4362E+05  0.0000E+00
   3.224m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.2819E-01

  rolling -3.4457E+04  2.9900E+02 -4.1899E+04  8.1546E+03 -5.3635E+04  1.2012E+03  1.4963E+03  8.8387E+02  0.0000E+00
 averages -3.3844E+04  0.0000E+00  1.3042E+04 -1.9222E+05  5.3635E+04  7.8583E+03  0.0000E+00  1.4377E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  3.3691E-01
 ------------------------------------------------------------------------------------------------------------------------
     1580 -3.4680E+04  2.9821E+02 -4.2102E+04  8.1451E+03 -5.3599E+04  1.0816E+03  1.4357E+03  8.3495E+02  0.0000E+00
   1.580p -3.4060E+04  0.0000E+00  1.2987E+04 -1.9206E+05  5.3599E+04  7.7985E+03  0.0000E+00  1.4365E+05  0.0000E+00
   3.244m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  3.3987E-01

  rolling -3.4477E+04  2.9876E+02 -4.1912E+04  8.1544E+03 -5.3618E+04  1.2029E+03  1.4717E+03  8.7657E+02  0.0000E+00
 averages -3.4009E+04  0.0000E+00  1.3468E+04 -1.9221E+05  5.3618E+04  8.3377E+03  0.0000E+00  1.4373E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.5684E-01
 ------------------------------------------------------------------------------------------------------------------------
     1590 -3.4527E+04  2.9584E+02 -4.1891E+04  8.1220E+03 -5.3617E+04  1.1391E+03  1.5764E+03  8.8840E+02  0.0000E+00
   1.590p -3.4705E+04  0.0000E+00  1.5259E+04 -1.9179E+05  5.3617E+04  9.8034E+03  0.0000E+00  1.4363E+05  0.0000E+00
   3.264m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -9.7529E-02

  rolling -3.4476E+04  2.9861E+02 -4.1908E+04  8.1567E+03 -5.3612E+04  1.2049E+03  1.4622E+03  8.8027E+02  0.0000E+00
 averages -3.4106E+04  0.0000E+00  1.3755E+04 -1.9224E+05  5.3612E+04  8.6849E+03  0.0000E+00  1.4370E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.0303E-01
 ------------------------------------------------------------------------------------------------------------------------
 ------------------------------------------------------------------------------------------------------------------------

     step     eng_tot    temp_tot     eng_cfg     eng_vdw     eng_cou     eng_bnd     eng_ang     eng_dih     eng_tet
 time          eng_pv    temp_rot     vir_cfg     vir_vdw     vir_cou     vir_bnd     vir_ang     vir_con     vir_tet
 cpu time      volume    temp_shl     eng_shl     vir_shl       alpha        beta       gamma     vir_pmf       press

 ------------------------------------------------------------------------------------------------------------------------
     1600 -3.4369E+04  3.0715E+02 -4.2013E+04  8.1607E+03 -5.3562E+04  1.0166E+03  1.5208E+03  8.5081E+02  0.0000E+00
   1.600p -3.3509E+04  0.0000E+00  1.2709E+04 -1.9226E+05  5.3562E+04  7.6827E+03  0.0000E+00  1.4373E+05  0.0000E+00
   3.283m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  4.7206E-01

  rolling -3.4469E+04  2.9885E+02 -4.1908E+04  8.1541E+03 -5.3604E+04  1.1960E+03  1.4674E+03  8.7923E+02  0.0000E+00
 averages -3.4070E+04  0.0000E+00  1.3678E+04 -1.9220E+05  5.3604E+04  8.6169E+03  0.0000E+00  1.4366E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.1915E-01
 ------------------------------------------------------------------------------------------------------------------------
     1610 -3.4555E+04  2.9442E+02 -4.1883E+04  8.1976E+03 -5.3608E+04  1.0332E+03  1.6373E+03  8.5738E+02  0.0000E+00
   1.610p -3.2742E+04  0.0000E+00  9.2155E+03 -1.9273E+05  5.3608E+04  4.4853E+03  0.0000E+00  1.4385E+05  0.0000E+00
   3.300m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  9.9540E-01

  rolling -3.4479E+04  2.9876E+02 -4.1915E+04  8.1562E+03 -5.3594E+04  1.1622E+03  1.4893E+03  8.7084E+02  0.0000E+00
 averages -3.3960E+04  0.0000E+00  1.3314E+04 -1.9222E+05  5.3594E+04  8.3156E+03  0.0000E+00  1.4362E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.8500E-01
 ------------------------------------------------------------------------------------------------------------------------
     1620 -3.4392E+04  3.0280E+02 -4.1928E+04  8.2325E+03 -5.3625E+04  9.9426E+02  1.5862E+03  8.8326E+02  0.0000E+00
   1.620p -3.2543E+04  0.0000E+00  9.5248E+03 -1.9322E+05  5.3625E+04  5.0928E+03  0.0000E+00  1.4403E+05  0.0000E+00
   3.320m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.0152E+00

  rolling -3.4479E+04  2.9882E+02 -4.1916E+04  8.1573E+03 -5.3593E+04  1.1338E+03  1.5196E+03  8.6642E+02  0.0000E+00
 averages -3.3869E+04  0.0000E+00  1.3046E+04 -1.9223E+05  5.3593E+04  8.0321E+03  0.0000E+00  1.4365E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  3.3464E-01
 ------------------------------------------------------------------------------------------------------------------------
     1630 -3.4436E+04  3.0123E+02 -4.1933E+04  8.2214E+03 -5.3591E+04  1.0678E+03  1.5421E+03  8.2677E+02  0.0000E+00
   1.630p -3.3731E+04  0.0000E+00  1.2880E+04 -1.9308E+05  5.3591E+04  8.4415E+03  0.0000E+00  1.4393E+05  0.0000E+00
   3.339m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  3.8689E-01

  rolling -3.4486E+04  2.9888E+02 -4.1924E+04  8.1564E+03 -5.3592E+04  1.1118E+03  1.5299E+03  8.6915E+02  0.0000E+00
 averages -3.3876E+04  0.0000E+00  1.3049E+04 -1.9222E+05  5.3592E+04  7.9845E+03  0.0000E+00  1.4369E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  3.3465E-01
 ------------------------------------------------------------------------------------------------------------------------
     1640 -3.4496E+04  2.9325E+02 -4.1795E+04  8.2217E+03 -5.3600E+04  1.0992E+03  1.6206E+03  8.6369E+02  0.0000E+00
   1.640p -3.3693E+04  0.0000E+00  1.2190E+04 -1.9302E+05  5.3600E+04  7.8839E+03  0.0000E+00  1.4373E+05  0.0000E+00
   3.356m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  4.4053E-01

  rolling -3.4484E+04  2.9857E+02 -4.1915E+04  8.1594E+03 -5.3590E+04  1.1023E+03  1.5432E+03  8.7046E+02  0.0000E+00
 averages -3.3887E+04  0.0000E+00  1.3071E+04 -1.9225E+05  5.3590E+04  8.0175E+03  0.0000E+00  1.4372E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  3.2773E-01
 ------------------------------------------------------------------------------------------------------------------------
     1650 -3.4508E+04  2.9143E+02 -4.1761E+04  8.1796E+03 -5.3558E+04  9.9498E+02  1.7464E+03  8.7568E+02  0.0000E+00
   1.650p -3.2570E+04  0.0000E+00  8.6921E+03 -1.9241E+05  5.3558E+04  4.1105E+03  0.0000E+00  1.4344E+05  0.0000E+00
   3.376m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.0639E+00

  rolling -3.4473E+04  2.9861E+02 -4.1905E+04  8.1702E+03 -5.3588E+04  1.0863E+03  1.5637E+03  8.6301E+02  0.0000E+00
 averages -3.3785E+04  0.0000E+00  1.2801E+04 -1.9239E+05  5.3588E+04  7.8718E+03  0.0000E+00  1.4373E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  3.7750E-01
 ------------------------------------------------------------------------------------------------------------------------
     1660 -3.4274E+04  3.0424E+02 -4.1846E+04  8.0977E+03 -5.3432E+04  9.5347E+02  1.6779E+03  8.5710E+02  0.0000E+00
   1.660p -3.2894E+04  0.0000E+00  1.1004E+04 -1.9133E+05  5.3432E+04  5.6038E+03  0.0000E+00  1.4330E+05  0.0000E+00
   3.393m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  7.5753E-01

  rolling -3.4460E+04  2.9888E+02 -4.1898E+04  8.1725E+03 -5.3578E+04  1.0717E+03  1.5811E+03  8.5442E+02  0.0000E+00
 averages -3.3615E+04  0.0000E+00  1.2346E+04 -1.9240E+05  5.3578E+04  7.4698E+03  0.0000E+00  1.4370E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  4.6332E-01
 ------------------------------------------------------------------------------------------------------------------------
     1670 -3.4306E+04  3.0273E+02 -4.1841E+04  8.0269E+03 -5.3384E+04  1.1072E+03  1.4806E+03  9.2880E+02  0.0000E+00
   1.670p -3.4756E+04  0.0000E+00  1.6418E+04 -1.9038E+05  5.3384E+04  1.0288E+04  0.0000E+00  1.4313E+05  0.0000E+00
   3.412m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -2.4673E-01

  rolling -3.4460E+04  2.9861E+02 -4.1892E+04  8.1667E+03 -5.3564E+04  1.0619E+03  1.5822E+03  8.6116E+02  0.0000E+00
 averages -3.3506E+04  0.0000E+00  1.2005E+04 -1.9231E+05  5.3564E+04  7.1147E+03  0.0000E+00  1.4364E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  5.2325E-01
 ------------------------------------------------------------------------------------------------------------------------
 ------------------------------------------------------------------------------------------------------------------------

     step     eng_tot    temp_tot     eng_cfg     eng_vdw     eng_cou     eng_bnd     eng_ang     eng_dih     eng_tet
 time          eng_pv    temp_rot     vir_cfg     vir_vdw     vir_cou     vir_bnd     vir_ang     vir_con     vir_tet
 cpu time      volume    temp_shl     eng_shl     vir_shl       alpha        beta       gamma     vir_pmf       press

 ------------------------------------------------------------------------------------------------------------------------
     1680 -3.4535E+04  3.0141E+02 -4.2036E+04  8.0179E+03 -5.3326E+04  1.0912E+03  1.3697E+03  8.1057E+02  0.0000E+00
   1.680p -3.4862E+04  0.0000E+00  1.5986E+04 -1.9025E+05  5.3326E+04  9.8017E+03  0.0000E+00  1.4311E+05  0.0000E+00
   3.432m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.7978E-01

  rolling -3.4446E+04  2.9865E+02 -4.1879E+04  8.1552E+03 -5.3543E+04  1.0582E+03  1.5822E+03  8.6850E+02  0.0000E+00
 averages -3.3576E+04  0.0000E+00  1.2257E+04 -1.9215E+05  5.3543E+04  7.2689E+03  0.0000E+00  1.4359E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  4.7751E-01
 ------------------------------------------------------------------------------------------------------------------------
     1690 -3.4600E+04  3.0499E+02 -4.2191E+04  8.0211E+03 -5.3356E+04  1.0046E+03  1.3474E+03  7.9208E+02  0.0000E+00
   1.690p -3.4331E+04  0.0000E+00  1.4375E+04 -1.9027E+05  5.3356E+04  8.1007E+03  0.0000E+00  1.4319E+05  0.0000E+00
   3.449m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.4767E-01

  rolling -3.4447E+04  2.9903E+02 -4.1889E+04  8.1442E+03 -5.3514E+04  1.0517E+03  1.5696E+03  8.5908E+02  0.0000E+00
 averages -3.3593E+04  0.0000E+00  1.2324E+04 -1.9199E+05  5.3514E+04  7.2621E+03  0.0000E+00  1.4354E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  4.6855E-01
 ------------------------------------------------------------------------------------------------------------------------
     1700 -3.4485E+04  2.9423E+02 -4.1809E+04  7.9714E+03 -5.3345E+04  1.1971E+03  1.5187E+03  8.4892E+02  0.0000E+00
   1.700p -3.4812E+04  0.0000E+00  1.5625E+04 -1.8960E+05  5.3345E+04  8.7275E+03  0.0000E+00  1.4315E+05  0.0000E+00
   3.468m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.7921E-01

  rolling -3.4468E+04  2.9854E+02 -4.1899E+04  8.1299E+03 -5.3492E+04  1.0525E+03  1.5554E+03  8.5576E+02  0.0000E+00
 averages -3.3641E+04  0.0000E+00  1.2378E+04 -1.9178E+05  5.3492E+04  7.1853E+03  0.0000E+00  1.4348E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  4.5423E-01
 ------------------------------------------------------------------------------------------------------------------------
     1710 -3.4486E+04  3.0376E+02 -4.2046E+04  8.0038E+03 -5.3285E+04  1.0864E+03  1.3623E+03  7.8594E+02  0.0000E+00
   1.710p -3.4088E+04  0.0000E+00  1.3925E+04 -1.8998E+05  5.3285E+04  7.6901E+03  0.0000E+00  1.4293E+05  0.0000E+00
   3.485m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.1868E-01

  rolling -3.4454E+04  2.9890E+02 -4.1893E+04  8.1087E+03 -5.3465E+04  1.0695E+03  1.5434E+03  8.5044E+02  0.0000E+00
 averages -3.3775E+04  0.0000E+00  1.2842E+04 -1.9149E+05  5.3465E+04  7.4383E+03  0.0000E+00  1.4342E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  3.7272E-01
 ------------------------------------------------------------------------------------------------------------------------
     1720 -3.4493E+04  3.0142E+02 -4.1995E+04  8.0416E+03 -5.3392E+04  1.1938E+03  1.3223E+03  8.3978E+02  0.0000E+00
   1.720p -3.4838E+04  0.0000E+00  1.6040E+04 -1.9043E+05  5.3392E+04  9.8371E+03  0.0000E+00  1.4324E+05  0.0000E+00
   3.505m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.8960E-01

  rolling -3.4467E+04  2.9880E+02 -4.1904E+04  8.0900E+03 -5.3437E+04  1.0893E+03  1.5082E+03  8.4553E+02  0.0000E+00
 averages -3.3989E+04  0.0000E+00  1.3441E+04 -1.9122E+05  5.3437E+04  7.8784E+03  0.0000E+00  1.4334E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.6218E-01
 ------------------------------------------------------------------------------------------------------------------------
     1730 -3.4652E+04  2.9811E+02 -4.2071E+04  7.9622E+03 -5.3385E+04  1.1530E+03  1.4041E+03  7.9480E+02  0.0000E+00
   1.730p -3.5006E+04  0.0000E+00  1.5900E+04 -1.8942E+05  5.3385E+04  8.6994E+03  0.0000E+00  1.4323E+05  0.0000E+00
   3.522m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.9421E-01

  rolling -3.4480E+04  2.9888E+02 -4.1919E+04  8.0675E+03 -5.3415E+04  1.1021E+03  1.4847E+03  8.4112E+02  0.0000E+00
 averages -3.4170E+04  0.0000E+00  1.3947E+04 -1.9089E+05  5.3415E+04  8.1472E+03  0.0000E+00  1.4328E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.7036E-01
 ------------------------------------------------------------------------------------------------------------------------
     1740 -3.4710E+04  2.9867E+02 -4.2144E+04  7.9344E+03 -5.3412E+04  1.0293E+03  1.4372E+03  8.6755E+02  0.0000E+00
   1.740p -3.4024E+04  0.0000E+00  1.2809E+04 -1.8906E+05  5.3412E+04  5.3761E+03  0.0000E+00  1.4309E+05  0.0000E+00
   3.541m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  3.7661E-01

  rolling -3.4497E+04  2.9909E+02 -4.1941E+04  8.0391E+03 -5.3397E+04  1.1052E+03  1.4721E+03  8.3936E+02  0.0000E+00
 averages -3.4218E+04  0.0000E+00  1.4051E+04 -1.9050E+05  5.3397E+04  7.9437E+03  0.0000E+00  1.4321E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.5318E-01
 ------------------------------------------------------------------------------------------------------------------------
     1750 -3.4600E+04  2.8978E+02 -4.1812E+04  8.0094E+03 -5.3402E+04  1.0786E+03  1.5994E+03  9.0228E+02  0.0000E+00
   1.750p -3.4676E+04  0.0000E+00  1.4653E+04 -1.9004E+05  5.3402E+04  8.1079E+03  0.0000E+00  1.4318E+05  0.0000E+00
   3.558m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -4.1823E-02

  rolling -3.4518E+04  2.9878E+02 -4.1954E+04  8.0155E+03 -5.3378E+04  1.1062E+03  1.4603E+03  8.4099E+02  0.0000E+00
 averages -3.4357E+04  0.0000E+00  1.4389E+04 -1.9017E+05  5.3378E+04  8.0411E+03  0.0000E+00  1.4314E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  8.8531E-02
 ------------------------------------------------------------------------------------------------------------------------
 ------------------------------------------------------------------------------------------------------------------------

     step     eng_tot    temp_tot     eng_cfg     eng_vdw     eng_cou     eng_bnd     eng_ang     eng_dih     eng_tet
 time          eng_pv    temp_rot     vir_cfg     vir_vdw     vir_cou     vir_bnd     vir_ang     vir_con     vir_tet
 cpu time      volume    temp_shl     eng_shl     vir_shl       alpha        beta       gamma     vir_pmf       press

 ------------------------------------------------------------------------------------------------------------------------
     1760 -3.4537E+04  3.0415E+02 -4.2107E+04  8.0919E+03 -5.3425E+04  9.1865E+02  1.5324E+03  7.7519E+02  0.0000E+00
   1.760p -3.5007E+04  0.0000E+00  1.6552E+04 -1.9110E+05  5.3425E+04  1.0451E+04  0.0000E+00  1.4377E+05  0.0000E+00
   3.578m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -2.5840E-01

  rolling -3.4535E+04  2.9898E+02 -4.1976E+04  8.0084E+03 -5.3370E+04  1.1051E+03  1.4423E+03  8.3879E+02  0.0000E+00
 averages -3.4582E+04  0.0000E+00  1.5024E+04 -1.9006E+05  5.3370E+04  8.5485E+03  0.0000E+00  1.4317E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -2.5832E-02
 ------------------------------------------------------------------------------------------------------------------------
     1770 -3.4567E+04  2.9078E+02 -4.1804E+04  8.0881E+03 -5.3511E+04  1.1645E+03  1.5937E+03  8.6106E+02  0.0000E+00
   1.770p -3.4916E+04  0.0000E+00  1.5522E+04 -1.9101E+05  5.3511E+04  9.2378E+03  0.0000E+00  1.4379E+05  0.0000E+00
   3.595m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.9174E-01

  rolling -3.4561E+04  2.9867E+02 -4.1995E+04  8.0116E+03 -5.3378E+04  1.1002E+03  1.4415E+03  8.2984E+02  0.0000E+00
 averages -3.4695E+04  0.0000E+00  1.5271E+04 -1.9009E+05  5.3378E+04  8.7402E+03  0.0000E+00  1.4324E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -7.3812E-02
 ------------------------------------------------------------------------------------------------------------------------
     1780 -3.4400E+04  3.0287E+02 -4.1938E+04  8.0661E+03 -5.3383E+04  1.0950E+03  1.4125E+03  8.7194E+02  0.0000E+00
   1.780p -3.3255E+04  0.0000E+00  1.1641E+04 -1.9071E+05  5.3383E+04  5.7145E+03  0.0000E+00  1.4326E+05  0.0000E+00
   3.614m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  6.2848E-01

  rolling -3.4551E+04  2.9860E+02 -4.1983E+04  8.0177E+03 -5.3389E+04  1.1004E+03  1.4568E+03  8.3072E+02  0.0000E+00
 averages -3.4561E+04  0.0000E+00  1.4892E+04 -1.9015E+05  5.3389E+04  8.3734E+03  0.0000E+00  1.4328E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -5.2247E-03
 ------------------------------------------------------------------------------------------------------------------------
     1790 -3.4452E+04  3.0697E+02 -4.2092E+04  8.0530E+03 -5.3359E+04  9.0622E+02  1.4772E+03  8.2986E+02  0.0000E+00
   1.790p -3.3994E+04  0.0000E+00  1.3905E+04 -1.9054E+05  5.3359E+04  7.7657E+03  0.0000E+00  1.4332E+05  0.0000E+00
   3.631m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.5159E-01

  rolling -3.4539E+04  2.9860E+02 -4.1971E+04  8.0202E+03 -5.3391E+04  1.1004E+03  1.4609E+03  8.3806E+02  0.0000E+00
 averages -3.4484E+04  0.0000E+00  1.4698E+04 -1.9017E+05  5.3391E+04  8.1816E+03  0.0000E+00  1.4330E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  3.0242E-02
 ------------------------------------------------------------------------------------------------------------------------
     1800 -3.4461E+04  2.9809E+02 -4.1880E+04  8.0692E+03 -5.3301E+04  1.0933E+03  1.4836E+03  7.7534E+02  0.0000E+00
   1.800p -3.3521E+04  0.0000E+00  1.2018E+04 -1.9073E+05  5.3301E+04  6.5815E+03  0.0000E+00  1.4287E+05  0.0000E+00
   3.653m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  5.1598E-01

  rolling -3.4534E+04  2.9875E+02 -4.1970E+04  8.0281E+03 -5.3388E+04  1.0958E+03  1.4577E+03  8.3698E+02  0.0000E+00
 averages -3.4426E+04  0.0000E+00  1.4547E+04 -1.9026E+05  5.3388E+04  8.1116E+03  0.0000E+00  1.4330E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  5.9330E-02
 ------------------------------------------------------------------------------------------------------------------------
     1810 -3.4595E+04  3.0152E+02 -4.2099E+04  7.9765E+03 -5.3223E+04  1.1138E+03  1.2741E+03  7.5945E+02  0.0000E+00
   1.810p -3.3669E+04  0.0000E+00  1.2231E+04 -1.8948E+05  5.3223E+04  5.6079E+03  0.0000E+00  1.4288E+05  0.0000E+00
   3.670m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  5.0838E-01

  rolling -3.4544E+04  2.9874E+02 -4.1979E+04  8.0318E+03 -5.3383E+04  1.0883E+03  1.4549E+03  8.2894E+02  0.0000E+00
 averages -3.4330E+04  0.0000E+00  1.4227E+04 -1.9029E+05  5.3383E+04  7.8549E+03  0.0000E+00  1.4328E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.1769E-01
 ------------------------------------------------------------------------------------------------------------------------
     1820 -3.4621E+04  3.0621E+02 -4.2243E+04  7.8546E+03 -5.3173E+04  9.7592E+02  1.3314E+03  7.6876E+02  0.0000E+00
   1.820p -3.4498E+04  0.0000E+00  1.4873E+04 -1.8787E+05  5.3173E+04  7.0304E+03  0.0000E+00  1.4254E+05  0.0000E+00
   3.690m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  6.7624E-02

  rolling -3.4553E+04  2.9894E+02 -4.1993E+04  8.0195E+03 -5.3368E+04  1.0790E+03  1.4501E+03  8.2630E+02  0.0000E+00
 averages -3.4299E+04  0.0000E+00  1.4118E+04 -1.9012E+05  5.3368E+04  7.6301E+03  0.0000E+00  1.4324E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.3948E-01
 ------------------------------------------------------------------------------------------------------------------------
     1830 -3.4677E+04  2.9727E+02 -4.2076E+04  7.7927E+03 -5.3142E+04  1.1536E+03  1.3763E+03  7.4353E+02  0.0000E+00
   1.830p -3.5710E+04  0.0000E+00  1.7895E+04 -1.8702E+05  5.3142E+04  8.9795E+03  0.0000E+00  1.4280E+05  0.0000E+00
   3.707m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -5.6684E-01

  rolling -3.4567E+04  2.9869E+02 -4.2001E+04  8.0003E+03 -5.3345E+04  1.0718E+03  1.4526E+03  8.1896E+02  0.0000E+00
 averages -3.4321E+04  0.0000E+00  1.4130E+04 -1.8985E+05  5.3345E+04  7.4618E+03  0.0000E+00  1.4318E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.3510E-01
 ------------------------------------------------------------------------------------------------------------------------
 ------------------------------------------------------------------------------------------------------------------------

     step     eng_tot    temp_tot     eng_cfg     eng_vdw     eng_cou     eng_bnd     eng_ang     eng_dih     eng_tet
 time          eng_pv    temp_rot     vir_cfg     vir_vdw     vir_cou     vir_bnd     vir_ang     vir_con     vir_tet
 cpu time      volume    temp_shl     eng_shl     vir_shl       alpha        beta       gamma     vir_pmf       press

 ------------------------------------------------------------------------------------------------------------------------
     1840 -3.4631E+04  2.8885E+02 -4.1820E+04  7.7822E+03 -5.3094E+04  1.2288E+03  1.4683E+03  7.9503E+02  0.0000E+00
   1.840p -3.5584E+04  0.0000E+00  1.7239E+04 -1.8685E+05  5.3094E+04  8.4609E+03  0.0000E+00  1.4253E+05  0.0000E+00
   3.726m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -5.2342E-01

  rolling -3.4564E+04  2.9835E+02 -4.1990E+04  7.9845E+03 -5.3316E+04  1.0781E+03  1.4512E+03  8.1266E+02  0.0000E+00
 averages -3.4468E+04  0.0000E+00  1.4562E+04 -1.8963E+05  5.3316E+04  7.7311E+03  0.0000E+00  1.4314E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  5.2880E-02
 ------------------------------------------------------------------------------------------------------------------------
     1850 -3.4411E+04  2.9045E+02 -4.1640E+04  7.7838E+03 -5.2974E+04  1.1738E+03  1.5136E+03  8.6256E+02  0.0000E+00
   1.850p -3.4700E+04  0.0000E+00  1.5325E+04 -1.8685E+05  5.2974E+04  7.1948E+03  0.0000E+00  1.4201E+05  0.0000E+00
   3.743m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.5866E-01

  rolling -3.4539E+04  2.9850E+02 -4.1968E+04  7.9661E+03 -5.3280E+04  1.0868E+03  1.4514E+03  8.0714E+02  0.0000E+00
 averages -3.4504E+04  0.0000E+00  1.4754E+04 -1.8936E+05  5.3280E+04  7.7818E+03  0.0000E+00  1.4305E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.9082E-02
 ------------------------------------------------------------------------------------------------------------------------
     1860 -3.4260E+04  2.9654E+02 -4.1640E+04  7.8134E+03 -5.2935E+04  1.1858E+03  1.5109E+03  7.8488E+02  0.0000E+00
   1.860p -3.4788E+04  0.0000E+00  1.6346E+04 -1.8723E+05  5.2935E+04  8.5546E+03  0.0000E+00  1.4209E+05  0.0000E+00
   3.763m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -2.9000E-01

  rolling -3.4517E+04  2.9820E+02 -4.1939E+04  7.9390E+03 -5.3232E+04  1.0975E+03  1.4494E+03  8.0649E+02  0.0000E+00
 averages -3.4490E+04  0.0000E+00  1.4762E+04 -1.8899E+05  5.3232E+04  7.6273E+03  0.0000E+00  1.4289E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.5019E-02
 ------------------------------------------------------------------------------------------------------------------------
     1870 -3.4458E+04  3.0158E+02 -4.1964E+04  7.7947E+03 -5.2998E+04  1.0874E+03  1.4264E+03  7.2595E+02  0.0000E+00
   1.870p -3.4128E+04  0.0000E+00  1.4025E+04 -1.8696E+05  5.2998E+04  5.7583E+03  0.0000E+00  1.4222E+05  0.0000E+00
   3.780m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.8063E-01

  rolling -3.4490E+04  2.9884E+02 -4.1927E+04  7.9105E+03 -5.3182E+04  1.1005E+03  1.4430E+03  8.0042E+02  0.0000E+00
 averages -3.4399E+04  0.0000E+00  1.4603E+04 -1.8859E+05  5.3182E+04  7.2887E+03  0.0000E+00  1.4272E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  4.9850E-02
 ------------------------------------------------------------------------------------------------------------------------
     1880 -3.4709E+04  2.9309E+02 -4.2004E+04  7.8296E+03 -5.2997E+04  1.0536E+03  1.3992E+03  7.1034E+02  0.0000E+00
   1.880p -3.4462E+04  0.0000E+00  1.3847E+04 -1.8739E+05  5.2997E+04  6.1073E+03  0.0000E+00  1.4213E+05  0.0000E+00
   3.799m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.3579E-01

  rolling -3.4515E+04  2.9877E+02 -4.1951E+04  7.8842E+03 -5.3136E+04  1.0968E+03  1.4215E+03  7.8232E+02  0.0000E+00
 averages -3.4453E+04  0.0000E+00  1.4684E+04 -1.8822E+05  5.3136E+04  7.1759E+03  0.0000E+00  1.4260E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  3.4425E-02
 ------------------------------------------------------------------------------------------------------------------------
     1890 -3.4578E+04  2.9460E+02 -4.1910E+04  7.8024E+03 -5.2938E+04  1.1755E+03  1.3287E+03  7.2172E+02  0.0000E+00
   1.890p -3.4962E+04  0.0000E+00  1.5819E+04 -1.8708E+05  5.2938E+04  7.7405E+03  0.0000E+00  1.4222E+05  0.0000E+00
   3.816m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -2.1125E-01

  rolling -3.4525E+04  2.9853E+02 -4.1955E+04  7.8596E+03 -5.3098E+04  1.1037E+03  1.4123E+03  7.6726E+02  0.0000E+00
 averages -3.4538E+04  0.0000E+00  1.4898E+04 -1.8788E+05  5.3098E+04  7.1718E+03  0.0000E+00  1.4251E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -6.8563E-03
 ------------------------------------------------------------------------------------------------------------------------
     1900 -3.4374E+04  3.0826E+02 -4.2046E+04  7.8393E+03 -5.2910E+04  1.1204E+03  1.2438E+03  6.6047E+02  0.0000E+00
   1.900p -3.4375E+04  0.0000E+00  1.5348E+04 -1.8757E+05  5.2910E+04  7.9780E+03  0.0000E+00  1.4203E+05  0.0000E+00
   3.836m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -5.4285E-04

  rolling -3.4511E+04  2.9888E+02 -4.1950E+04  7.8355E+03 -5.3055E+04  1.1131E+03  1.4005E+03  7.5608E+02  0.0000E+00
 averages -3.4597E+04  0.0000E+00  1.5135E+04 -1.8755E+05  5.3055E+04  7.2356E+03  0.0000E+00  1.4239E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -4.7162E-02
 ------------------------------------------------------------------------------------------------------------------------
     1910 -3.4501E+04  2.9954E+02 -4.1956E+04  7.8534E+03 -5.2970E+04  9.7577E+02  1.4544E+03  7.2961E+02  0.0000E+00
   1.910p -3.3771E+04  0.0000E+00  1.2720E+04 -1.8773E+05  5.2970E+04  5.4950E+03  0.0000E+00  1.4199E+05  0.0000E+00
   3.853m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  4.0085E-01

  rolling -3.4516E+04  2.9856E+02 -4.1947E+04  7.8185E+03 -5.3024E+04  1.1098E+03  1.3971E+03  7.5193E+02  0.0000E+00
 averages -3.4684E+04  0.0000E+00  1.5364E+04 -1.8731E+05  5.3024E+04  7.3402E+03  0.0000E+00  1.4231E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -9.1895E-02
 ------------------------------------------------------------------------------------------------------------------------
 ------------------------------------------------------------------------------------------------------------------------

     step     eng_tot    temp_tot     eng_cfg     eng_vdw     eng_cou     eng_bnd     eng_ang     eng_dih     eng_tet
 time          eng_pv    temp_rot     vir_cfg     vir_vdw     vir_cou     vir_bnd     vir_ang     vir_con     vir_tet
 cpu time      volume    temp_shl     eng_shl     vir_shl       alpha        beta       gamma     vir_pmf       press

 ------------------------------------------------------------------------------------------------------------------------
     1920 -3.4337E+04  3.0161E+02 -4.1844E+04  7.8575E+03 -5.2986E+04  1.0430E+03  1.4424E+03  7.9876E+02  0.0000E+00
   1.920p -3.4547E+04  0.0000E+00  1.5642E+04 -1.8773E+05  5.2986E+04  8.2890E+03  0.0000E+00  1.4210E+05  0.0000E+00
   3.873m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.1496E-01

  rolling -3.4496E+04  2.9831E+02 -4.1921E+04  7.8142E+03 -5.3004E+04  1.1086E+03  1.4089E+03  7.5077E+02  0.0000E+00
 averages -3.4669E+04  0.0000E+00  1.5369E+04 -1.8724E+05  5.3004E+04  7.3586E+03  0.0000E+00  1.4225E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -9.4995E-02
 ------------------------------------------------------------------------------------------------------------------------
     1930 -3.4371E+04  3.0104E+02 -4.1863E+04  7.8466E+03 -5.2964E+04  1.0528E+03  1.4239E+03  7.7700E+02  0.0000E+00
   1.930p -3.4531E+04  0.0000E+00  1.5465E+04 -1.8754E+05  5.2964E+04  7.8984E+03  0.0000E+00  1.4215E+05  0.0000E+00
   3.890m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -8.7726E-02

  rolling -3.4462E+04  2.9851E+02 -4.1892E+04  7.8178E+03 -5.2985E+04  1.1078E+03  1.4130E+03  7.5464E+02  0.0000E+00
 averages -3.4622E+04  0.0000E+00  1.5340E+04 -1.8727E+05  5.2985E+04  7.4244E+03  0.0000E+00  1.4220E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -8.7936E-02
 ------------------------------------------------------------------------------------------------------------------------
     1940 -3.4410E+04  2.9594E+02 -4.1776E+04  7.8652E+03 -5.2993E+04  1.0677E+03  1.4717E+03  8.1197E+02  0.0000E+00
   1.940p -3.3959E+04  0.0000E+00  1.3377E+04 -1.8778E+05  5.2993E+04  6.0364E+03  0.0000E+00  1.4213E+05  0.0000E+00
   3.910m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.4780E-01

  rolling -3.4441E+04  2.9870E+02 -4.1875E+04  7.8254E+03 -5.2971E+04  1.0917E+03  1.4209E+03  7.5797E+02  0.0000E+00
 averages -3.4458E+04  0.0000E+00  1.4920E+04 -1.8735E+05  5.2971E+04  7.1671E+03  0.0000E+00  1.4213E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -9.4038E-03
 ------------------------------------------------------------------------------------------------------------------------
     1950 -3.4323E+04  3.0627E+02 -4.1946E+04  7.8313E+03 -5.2967E+04  1.1588E+03  1.2378E+03  7.9328E+02  0.0000E+00
   1.950p -3.4603E+04  0.0000E+00  1.6085E+04 -1.8734E+05  5.2967E+04  8.1724E+03  0.0000E+00  1.4229E+05  0.0000E+00
   3.927m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.5365E-01

  rolling -3.4434E+04  2.9904E+02 -4.1877E+04  7.8316E+03 -5.2965E+04  1.0993E+03  1.4019E+03  7.5573E+02  0.0000E+00
 averages -3.4415E+04  0.0000E+00  1.4831E+04 -1.8742E+05  5.2965E+04  7.1557E+03  0.0000E+00  1.4213E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.0074E-02
 ------------------------------------------------------------------------------------------------------------------------
     1960 -3.4413E+04  2.9707E+02 -4.1807E+04  7.8610E+03 -5.2941E+04  1.1391E+03  1.3568E+03  7.7718E+02  0.0000E+00
   1.960p -3.5497E+04  0.0000E+00  1.8039E+04 -1.8773E+05  5.2941E+04  1.0755E+04  0.0000E+00  1.4208E+05  0.0000E+00
   3.947m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -5.9493E-01

  rolling -3.4457E+04  2.9890E+02 -4.1896E+04  7.8367E+03 -5.2968E+04  1.0988E+03  1.3859E+03  7.4971E+02  0.0000E+00
 averages -3.4491E+04  0.0000E+00  1.4981E+04 -1.8747E+05  5.2968E+04  7.3514E+03  0.0000E+00  1.4213E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.8797E-02
 ------------------------------------------------------------------------------------------------------------------------
     1970 -3.4340E+04  2.8905E+02 -4.1534E+04  7.8327E+03 -5.2877E+04  1.1666E+03  1.5571E+03  7.8640E+02  0.0000E+00
   1.970p -3.4970E+04  0.0000E+00  1.6277E+04 -1.8739E+05  5.2877E+04  9.1085E+03  0.0000E+00  1.4168E+05  0.0000E+00
   3.966m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.4565E-01

  rolling -3.4459E+04  2.9832E+02 -4.1884E+04  7.8411E+03 -5.2960E+04  1.1058E+03  1.3778E+03  7.5121E+02  0.0000E+00
 averages -3.4572E+04  0.0000E+00  1.5188E+04 -1.8752E+05  5.2960E+04  7.6417E+03  0.0000E+00  1.4211E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -6.1908E-02
 ------------------------------------------------------------------------------------------------------------------------
     1980 -3.4259E+04  3.0471E+02 -4.1843E+04  7.7855E+03 -5.2769E+04  1.0936E+03  1.2297E+03  8.1750E+02  0.0000E+00
   1.980p -3.4262E+04  0.0000E+00  1.5176E+04 -1.8679E+05  5.2769E+04  7.7732E+03  0.0000E+00  1.4143E+05  0.0000E+00
   3.983m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.5513E-03

  rolling -3.4414E+04  2.9857E+02 -4.1845E+04  7.8401E+03 -5.2942E+04  1.1147E+03  1.3819E+03  7.6087E+02  0.0000E+00
 averages -3.4588E+04  0.0000E+00  1.5384E+04 -1.8750E+05  5.2942E+04  7.8952E+03  0.0000E+00  1.4205E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -9.5597E-02
 ------------------------------------------------------------------------------------------------------------------------
     1990 -3.4367E+04  3.0083E+02 -4.1854E+04  7.7760E+03 -5.2809E+04  1.2162E+03  1.1662E+03  7.9665E+02  0.0000E+00
   1.990p -3.5232E+04  0.0000E+00  1.7572E+04 -1.8665E+05  5.2809E+04  9.2776E+03  0.0000E+00  1.4213E+05  0.0000E+00
   4.002m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -4.7520E-01

  rolling -3.4396E+04  2.9864E+02 -4.1829E+04  7.8382E+03 -5.2923E+04  1.1189E+03  1.3652E+03  7.7167E+02  0.0000E+00
 averages -3.4611E+04  0.0000E+00  1.5512E+04 -1.8747E+05  5.2923E+04  8.0810E+03  0.0000E+00  1.4198E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.1821E-01
 ------------------------------------------------------------------------------------------------------------------------
 ------------------------------------------------------------------------------------------------------------------------

     step     eng_tot    temp_tot     eng_cfg     eng_vdw     eng_cou     eng_bnd     eng_ang     eng_dih     eng_tet
 time          eng_pv    temp_rot     vir_cfg     vir_vdw     vir_cou     vir_bnd     vir_ang     vir_con     vir_tet
 cpu time      volume    temp_shl     eng_shl     vir_shl       alpha        beta       gamma     vir_pmf       press

 ------------------------------------------------------------------------------------------------------------------------
     2000 -3.4753E+04  2.9571E+02 -4.2112E+04  7.7514E+03 -5.2860E+04  1.0537E+03  1.2299E+03  7.1271E+02  0.0000E+00
   2.000p -3.4776E+04  0.0000E+00  1.4789E+04 -1.8629E+05  5.2860E+04  6.1425E+03  0.0000E+00  1.4207E+05  0.0000E+00
   4.022m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.2798E-02

  rolling -3.4414E+04  2.9884E+02 -4.1852E+04  7.8309E+03 -5.2916E+04  1.1038E+03  1.3537E+03  7.7547E+02  0.0000E+00
 averages -3.4632E+04  0.0000E+00  1.5530E+04 -1.8737E+05  5.2916E+04  7.9967E+03  0.0000E+00  1.4198E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.1967E-01
 ------------------------------------------------------------------------------------------------------------------------


 switching off temperature scaling at step   2000


 ------------------------------------------------------------------------------------------------------------------------
     2010 -3.4644E+04  2.9914E+02 -4.2089E+04  7.7772E+03 -5.2879E+04  8.7974E+02  1.3086E+03  8.2421E+02  0.0000E+00
   2.010p -3.3419E+04  0.0000E+00  1.1217E+04 -1.8659E+05  5.2879E+04  3.2498E+03  0.0000E+00  1.4168E+05  0.0000E+00
   4.044m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  6.7210E-01

  rolling -3.4422E+04  2.9849E+02 -4.1851E+04  7.8226E+03 -5.2910E+04  1.1066E+03  1.3460E+03  7.8373E+02  0.0000E+00
 averages -3.4618E+04  0.0000E+00  1.5449E+04 -1.8724E+05  5.2910E+04  7.8030E+03  0.0000E+00  1.4198E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.0798E-01
 ------------------------------------------------------------------------------------------------------------------------
     2020 -3.4644E+04  2.9008E+02 -4.1864E+04  7.8072E+03 -5.2907E+04  9.5981E+02  1.4740E+03  8.0221E+02  0.0000E+00
   2.020p -3.3998E+04  0.0000E+00  1.2501E+04 -1.8700E+05  5.2907E+04  4.6708E+03  0.0000E+00  1.4192E+05  0.0000E+00
   4.061m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  3.5466E-01

  rolling -3.4443E+04  2.9830E+02 -4.1867E+04  7.8153E+03 -5.2899E+04  1.0900E+03  1.3396E+03  7.8754E+02  0.0000E+00
 averages -3.4562E+04  0.0000E+00  1.5208E+04 -1.8714E+05  5.2899E+04  7.4899E+03  0.0000E+00  1.4196E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -6.5777E-02
 ------------------------------------------------------------------------------------------------------------------------
     2030 -3.4645E+04  2.9757E+02 -4.2051E+04  7.8414E+03 -5.2994E+04  9.9992E+02  1.2527E+03  8.4954E+02  0.0000E+00
   2.030p -3.5043E+04  0.0000E+00  1.6007E+04 -1.8744E+05  5.2994E+04  8.1834E+03  0.0000E+00  1.4227E+05  0.0000E+00
   4.081m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -2.1855E-01

  rolling -3.4468E+04  2.9743E+02 -4.1870E+04  7.8130E+03 -5.2899E+04  1.0837E+03  1.3404E+03  7.9127E+02  0.0000E+00
 averages -3.4543E+04  0.0000E+00  1.5033E+04 -1.8710E+05  5.2899E+04  7.2855E+03  0.0000E+00  1.4195E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -4.1581E-02
 ------------------------------------------------------------------------------------------------------------------------
     2040 -3.4647E+04  3.0207E+02 -4.2166E+04  7.8478E+03 -5.2985E+04  1.0227E+03  1.1320E+03  8.1648E+02  0.0000E+00
   2.040p -3.4770E+04  0.0000E+00  1.5404E+04 -1.8750E+05  5.2985E+04  7.6055E+03  0.0000E+00  1.4231E+05  0.0000E+00
   4.100m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -6.7225E-02

  rolling -3.4490E+04  2.9708E+02 -4.1884E+04  7.8127E+03 -5.2900E+04  1.0927E+03  1.3144E+03  7.9690E+02  0.0000E+00
 averages -3.4647E+04  0.0000E+00  1.5259E+04 -1.8709E+05  5.2900E+04  7.4961E+03  0.0000E+00  1.4196E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -8.6159E-02
 ------------------------------------------------------------------------------------------------------------------------
     2050 -3.4643E+04  2.9882E+02 -4.2081E+04  7.8240E+03 -5.2982E+04  1.0953E+03  1.1986E+03  7.8303E+02  0.0000E+00
   2.050p -3.4584E+04  0.0000E+00  1.4696E+04 -1.8716E+05  5.2982E+04  6.5585E+03  0.0000E+00  1.4232E+05  0.0000E+00
   4.117m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  3.2555E-02

  rolling -3.4521E+04  2.9704E+02 -4.1914E+04  7.8114E+03 -5.2900E+04  1.0819E+03  1.2986E+03  7.9414E+02  0.0000E+00
 averages -3.4678E+04  0.0000E+00  1.5256E+04 -1.8707E+05  5.2900E+04  7.4625E+03  0.0000E+00  1.4196E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -8.5941E-02
 ------------------------------------------------------------------------------------------------------------------------
     2060 -3.4642E+04  3.0026E+02 -4.2115E+04  7.7770E+03 -5.2936E+04  9.8039E+02  1.2137E+03  8.4900E+02  0.0000E+00
   2.060p -3.4996E+04  0.0000E+00  1.6009E+04 -1.8656E+05  5.2936E+04  7.5690E+03  0.0000E+00  1.4206E+05  0.0000E+00
   4.136m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.9435E-01

  rolling -3.4539E+04  2.9709E+02 -4.1933E+04  7.8062E+03 -5.2900E+04  1.0757E+03  1.2854E+03  7.9964E+02  0.0000E+00
 averages -3.4625E+04  0.0000E+00  1.5046E+04 -1.8699E+05  5.2900E+04  7.1746E+03  0.0000E+00  1.4197E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -4.7152E-02
 ------------------------------------------------------------------------------------------------------------------------
     2070 -3.4638E+04  2.9873E+02 -4.2074E+04  7.8214E+03 -5.2985E+04  9.2298E+02  1.4831E+03  6.8395E+02  0.0000E+00
   2.070p -3.4979E+04  0.0000E+00  1.5891E+04 -1.8713E+05  5.2985E+04  7.8373E+03  0.0000E+00  1.4220E+05  0.0000E+00
   4.153m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.8682E-01

  rolling -3.4566E+04  2.9711E+02 -4.1961E+04  7.8012E+03 -5.2907E+04  1.0598E+03  1.2859E+03  7.9851E+02  0.0000E+00
 averages -3.4632E+04  0.0000E+00  1.4987E+04 -1.8692E+05  5.2907E+04  7.0080E+03  0.0000E+00  1.4199E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.6191E-02
 ------------------------------------------------------------------------------------------------------------------------
 ------------------------------------------------------------------------------------------------------------------------

     step     eng_tot    temp_tot     eng_cfg     eng_vdw     eng_cou     eng_bnd     eng_ang     eng_dih     eng_tet
 time          eng_pv    temp_rot     vir_cfg     vir_vdw     vir_cou     vir_bnd     vir_ang     vir_con     vir_tet
 cpu time      volume    temp_shl     eng_shl     vir_shl       alpha        beta       gamma     vir_pmf       press

 ------------------------------------------------------------------------------------------------------------------------
     2080 -3.4638E+04  2.9930E+02 -4.2087E+04  7.8091E+03 -5.2909E+04  8.7910E+02  1.3776E+03  7.5651E+02  0.0000E+00
   2.080p -3.3797E+04  0.0000E+00  1.2377E+04 -1.8695E+05  5.2909E+04  4.4566E+03  0.0000E+00  1.4197E+05  0.0000E+00
   4.173m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  4.6129E-01

  rolling -3.4612E+04  2.9664E+02 -4.1995E+04  7.8031E+03 -5.2918E+04  1.0454E+03  1.2840E+03  7.9073E+02  0.0000E+00
 averages -3.4642E+04  0.0000E+00  1.4855E+04 -1.8693E+05  5.2918E+04  6.8247E+03  0.0000E+00  1.4204E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.6245E-02
 ------------------------------------------------------------------------------------------------------------------------
     2090 -3.4637E+04  3.0253E+02 -4.2167E+04  7.8128E+03 -5.2983E+04  9.0998E+02  1.3401E+03  7.5331E+02  0.0000E+00
   2.090p -3.4072E+04  0.0000E+00  1.3362E+04 -1.8702E+05  5.2983E+04  5.2904E+03  0.0000E+00  1.4210E+05  0.0000E+00
   4.190m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  3.1052E-01

  rolling -3.4637E+04  2.9646E+02 -4.2015E+04  7.8059E+03 -5.2935E+04  1.0210E+03  1.3102E+03  7.8303E+02  0.0000E+00
 averages -3.4531E+04  0.0000E+00  1.4441E+04 -1.8695E+05  5.2935E+04  6.3910E+03  0.0000E+00  1.4207E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  5.7810E-02
 ------------------------------------------------------------------------------------------------------------------------
     2100 -3.4630E+04  2.9182E+02 -4.1893E+04  7.7929E+03 -5.2926E+04  1.1405E+03  1.3204E+03  7.7956E+02  0.0000E+00
   2.100p -3.5532E+04  0.0000E+00  1.7232E+04 -1.8677E+05  5.2926E+04  9.1958E+03  0.0000E+00  1.4188E+05  0.0000E+00
   4.209m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -4.9498E-01

  rolling -3.4640E+04  2.9600E+02 -4.2007E+04  7.8103E+03 -5.2948E+04  1.0201E+03  1.3237E+03  7.8629E+02  0.0000E+00
 averages -3.4526E+04  0.0000E+00  1.4391E+04 -1.8700E+05  5.2948E+04  6.3953E+03  0.0000E+00  1.4205E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  6.2779E-02
 ------------------------------------------------------------------------------------------------------------------------
     2110 -3.4631E+04  2.9881E+02 -4.2068E+04  7.7841E+03 -5.2891E+04  1.0286E+03  1.2904E+03  7.2044E+02  0.0000E+00
   2.110p -3.5783E+04  0.0000E+00  1.8333E+04 -1.8665E+05  5.2891E+04  1.0004E+04  0.0000E+00  1.4208E+05  0.0000E+00
   4.226m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -6.3278E-01

  rolling -3.4639E+04  2.9582E+02 -4.2001E+04  7.8132E+03 -5.2951E+04  1.0302E+03  1.3246E+03  7.8113E+02  0.0000E+00
 averages -3.4695E+04  0.0000E+00  1.4893E+04 -1.8704E+05  5.2951E+04  6.9265E+03  0.0000E+00  1.4205E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.0622E-02
 ------------------------------------------------------------------------------------------------------------------------
     2120 -3.4632E+04  3.0060E+02 -4.2114E+04  7.7628E+03 -5.2838E+04  9.8301E+02  1.2004E+03  7.7853E+02  0.0000E+00
   2.120p -3.4251E+04  0.0000E+00  1.3819E+04 -1.8636E+05  5.2838E+04  5.4312E+03  0.0000E+00  1.4191E+05  0.0000E+00
   4.245m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.0927E-01

  rolling -3.4637E+04  2.9555E+02 -4.1993E+04  7.8108E+03 -5.2947E+04  1.0395E+03  1.3260E+03  7.7798E+02  0.0000E+00
 averages -3.4864E+04  0.0000E+00  1.5392E+04 -1.8700E+05  5.2947E+04  7.3869E+03  0.0000E+00  1.4206E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.2447E-01
 ------------------------------------------------------------------------------------------------------------------------
     2130 -3.4632E+04  2.9879E+02 -4.2069E+04  7.7703E+03 -5.2870E+04  1.0308E+03  1.2673E+03  7.3341E+02  0.0000E+00
   2.130p -3.3805E+04  0.0000E+00  1.2391E+04 -1.8645E+05  5.2870E+04  4.0189E+03  0.0000E+00  1.4195E+05  0.0000E+00
   4.262m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  4.5407E-01

  rolling -3.4636E+04  2.9678E+02 -4.2023E+04  7.8046E+03 -5.2937E+04  1.0308E+03  1.3073E+03  7.7156E+02  0.0000E+00
 averages -3.4750E+04  0.0000E+00  1.5114E+04 -1.8691E+05  5.2937E+04  7.0631E+03  0.0000E+00  1.4203E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -6.2375E-02
 ------------------------------------------------------------------------------------------------------------------------
     2140 -3.4627E+04  2.9280E+02 -4.1915E+04  7.7669E+03 -5.2799E+04  8.8468E+02  1.4739E+03  7.5900E+02  0.0000E+00
   2.140p -3.5253E+04  0.0000E+00  1.6452E+04 -1.8643E+05  5.2799E+04  8.3800E+03  0.0000E+00  1.4170E+05  0.0000E+00
   4.282m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.4351E-01

  rolling -3.4635E+04  2.9694E+02 -4.2025E+04  7.7961E+03 -5.2920E+04  1.0142E+03  1.3240E+03  7.6051E+02  0.0000E+00
 averages -3.4703E+04  0.0000E+00  1.4985E+04 -1.8680E+05  5.2920E+04  6.8686E+03  0.0000E+00  1.4200E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.7319E-02
 ------------------------------------------------------------------------------------------------------------------------
     2150 -3.4627E+04  2.9999E+02 -4.2094E+04  7.8010E+03 -5.2819E+04  1.0297E+03  1.1642E+03  7.3063E+02  0.0000E+00
   2.150p -3.4276E+04  0.0000E+00  1.3878E+04 -1.8687E+05  5.2819E+04  6.2229E+03  0.0000E+00  1.4170E+05  0.0000E+00
   4.299m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.9300E-01

  rolling -3.4633E+04  2.9613E+02 -4.2003E+04  7.7908E+03 -5.2904E+04  1.0151E+03  1.3375E+03  7.5704E+02  0.0000E+00
 averages -3.4751E+04  0.0000E+00  1.5096E+04 -1.8673E+05  5.2904E+04  6.9842E+03  0.0000E+00  1.4194E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -6.5034E-02
 ------------------------------------------------------------------------------------------------------------------------
 ------------------------------------------------------------------------------------------------------------------------

     step     eng_tot    temp_tot     eng_cfg     eng_vdw     eng_cou     eng_bnd     eng_ang     eng_dih     eng_tet
 time          eng_pv    temp_rot     vir_cfg     vir_vdw     vir_cou     vir_bnd     vir_ang     vir_con     vir_tet
 cpu time      volume    temp_shl     eng_shl     vir_shl       alpha        beta       gamma     vir_pmf       press

 ------------------------------------------------------------------------------------------------------------------------
     2160 -3.4627E+04  2.9923E+02 -4.2075E+04  7.7855E+03 -5.2745E+04  9.4353E+02  1.2637E+03  6.7740E+02  0.0000E+00
   2.160p -3.3877E+04  0.0000E+00  1.2644E+04 -1.8665E+05  5.2745E+04  4.7466E+03  0.0000E+00  1.4180E+05  0.0000E+00
   4.318m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  4.1187E-01

  rolling -3.4632E+04  2.9668E+02 -4.2016E+04  7.7922E+03 -5.2887E+04  1.0045E+03  1.3296E+03  7.4443E+02  0.0000E+00
 averages -3.4650E+04  0.0000E+00  1.4824E+04 -1.8675E+05  5.2887E+04  6.7733E+03  0.0000E+00  1.4191E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.0158E-02
 ------------------------------------------------------------------------------------------------------------------------
     2170 -3.4631E+04  2.9309E+02 -4.1926E+04  7.7356E+03 -5.2719E+04  1.0587E+03  1.2798E+03  7.1919E+02  0.0000E+00
   2.170p -3.4641E+04  0.0000E+00  1.4618E+04 -1.8600E+05  5.2719E+04  6.2671E+03  0.0000E+00  1.4163E+05  0.0000E+00
   4.337m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -5.1937E-03

  rolling -3.4631E+04  2.9657E+02 -4.2012E+04  7.7876E+03 -5.2863E+04  1.0053E+03  1.3192E+03  7.3804E+02  0.0000E+00
 averages -3.4561E+04  0.0000E+00  1.4552E+04 -1.8668E+05  5.2863E+04  6.5066E+03  0.0000E+00  1.4187E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  3.8511E-02
 ------------------------------------------------------------------------------------------------------------------------
     2180 -3.4629E+04  2.9235E+02 -4.1905E+04  7.7466E+03 -5.2681E+04  1.0592E+03  1.2237E+03  7.4703E+02  0.0000E+00
   2.180p -3.5106E+04  0.0000E+00  1.5984E+04 -1.8610E+05  5.2681E+04  8.0239E+03  0.0000E+00  1.4138E+05  0.0000E+00
   4.354m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -2.6186E-01

  rolling -3.4631E+04  2.9643E+02 -4.2009E+04  7.7798E+03 -5.2837E+04  1.0040E+03  1.3060E+03  7.3914E+02  0.0000E+00
 averages -3.4584E+04  0.0000E+00  1.4615E+04 -1.8658E+05  5.2837E+04  6.5717E+03  0.0000E+00  1.4179E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.5719E-02
 ------------------------------------------------------------------------------------------------------------------------
     2190 -3.4632E+04  2.9881E+02 -4.2069E+04  7.7246E+03 -5.2753E+04  9.4790E+02  1.2961E+03  7.1530E+02  0.0000E+00
   2.190p -3.4981E+04  0.0000E+00  1.5920E+04 -1.8580E+05  5.2753E+04  7.3344E+03  0.0000E+00  1.4163E+05  0.0000E+00
   4.371m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.9140E-01

  rolling -3.4630E+04  2.9624E+02 -4.2003E+04  7.7721E+03 -5.2815E+04  1.0061E+03  1.2957E+03  7.3833E+02  0.0000E+00
 averages -3.4718E+04  0.0000E+00  1.5010E+04 -1.8647E+05  5.2815E+04  6.9278E+03  0.0000E+00  1.4174E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -4.8321E-02
 ------------------------------------------------------------------------------------------------------------------------
     2200 -3.4629E+04  2.9306E+02 -4.1923E+04  7.7242E+03 -5.2690E+04  1.0526E+03  1.2479E+03  7.4193E+02  0.0000E+00
   2.200p -3.4719E+04  0.0000E+00  1.4857E+04 -1.8578E+05  5.2690E+04  6.7285E+03  0.0000E+00  1.4122E+05  0.0000E+00
   4.391m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -4.9178E-02

  rolling -3.4630E+04  2.9630E+02 -4.2004E+04  7.7640E+03 -5.2791E+04  1.0040E+03  1.2837E+03  7.3520E+02  0.0000E+00
 averages -3.4701E+04  0.0000E+00  1.4964E+04 -1.8636E+05  5.2791E+04  6.8368E+03  0.0000E+00  1.4170E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.9184E-02
 ------------------------------------------------------------------------------------------------------------------------
     2210 -3.4630E+04  2.9780E+02 -4.2042E+04  7.6991E+03 -5.2671E+04  8.9936E+02  1.2800E+03  7.5030E+02  0.0000E+00
   2.210p -3.4656E+04  0.0000E+00  1.4901E+04 -1.8545E+05  5.2671E+04  6.3497E+03  0.0000E+00  1.4133E+05  0.0000E+00
   4.408m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.4147E-02

  rolling -3.4630E+04  2.9661E+02 -4.2012E+04  7.7557E+03 -5.2768E+04  9.8819E+02  1.2751E+03  7.3680E+02  0.0000E+00
 averages -3.4599E+04  0.0000E+00  1.4671E+04 -1.8624E+05  5.2768E+04  6.5108E+03  0.0000E+00  1.4164E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.7040E-02
 ------------------------------------------------------------------------------------------------------------------------
     2220 -3.4628E+04  2.9841E+02 -4.2055E+04  7.7059E+03 -5.2699E+04  9.6561E+02  1.2824E+03  6.8949E+02  0.0000E+00
   2.220p -3.5051E+04  0.0000E+00  1.6124E+04 -1.8555E+05  5.2699E+04  7.3955E+03  0.0000E+00  1.4158E+05  0.0000E+00
   4.427m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -2.3229E-01

  rolling -3.4630E+04  2.9687E+02 -4.2018E+04  7.7487E+03 -5.2750E+04  9.8045E+02  1.2722E+03  7.3041E+02  0.0000E+00
 averages -3.4554E+04  0.0000E+00  1.4552E+04 -1.8614E+05  5.2750E+04  6.3578E+03  0.0000E+00  1.4159E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  4.1319E-02
 ------------------------------------------------------------------------------------------------------------------------
     2230 -3.4625E+04  2.9337E+02 -4.1927E+04  7.7679E+03 -5.2735E+04  1.0823E+03  1.2791E+03  6.7894E+02  0.0000E+00
   2.230p -3.5655E+04  0.0000E+00  1.7692E+04 -1.8635E+05  5.2735E+04  9.5654E+03  0.0000E+00  1.4174E+05  0.0000E+00
   4.444m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -5.6523E-01

  rolling -3.4629E+04  2.9599E+02 -4.1996E+04  7.7468E+03 -5.2738E+04  9.9480E+02  1.2760E+03  7.2436E+02  0.0000E+00
 averages -3.4751E+04  0.0000E+00  1.5101E+04 -1.8611E+05  5.2738E+04  6.9021E+03  0.0000E+00  1.4157E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -6.7144E-02
 ------------------------------------------------------------------------------------------------------------------------
 ------------------------------------------------------------------------------------------------------------------------

     step     eng_tot    temp_tot     eng_cfg     eng_vdw     eng_cou     eng_bnd     eng_ang     eng_dih     eng_tet
 time          eng_pv    temp_rot     vir_cfg     vir_vdw     vir_cou     vir_bnd     vir_ang     vir_con     vir_tet
 cpu time      volume    temp_shl     eng_shl     vir_shl       alpha        beta       gamma     vir_pmf       press

 ------------------------------------------------------------------------------------------------------------------------
     2240 -3.4622E+04  2.8874E+02 -4.1808E+04  7.7513E+03 -5.2652E+04  1.0609E+03  1.3612E+03  6.7013E+02  0.0000E+00
   2.240p -3.4933E+04  0.0000E+00  1.5307E+04 -1.8615E+05  5.2652E+04  7.5147E+03  0.0000E+00  1.4129E+05  0.0000E+00
   4.461m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.7093E-01

  rolling -3.4628E+04  2.9571E+02 -4.1988E+04  7.7450E+03 -5.2724E+04  9.9931E+02  1.2730E+03  7.1858E+02  0.0000E+00
 averages -3.4808E+04  0.0000E+00  1.5259E+04 -1.8608E+05  5.2724E+04  7.0832E+03  0.0000E+00  1.4153E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -9.8556E-02
 ------------------------------------------------------------------------------------------------------------------------
     2250 -3.4626E+04  3.0297E+02 -4.2166E+04  7.7237E+03 -5.2642E+04  8.3334E+02  1.2556E+03  6.6289E+02  0.0000E+00
   2.250p -3.4413E+04  0.0000E+00  1.4444E+04 -1.8582E+05  5.2642E+04  6.3191E+03  0.0000E+00  1.4130E+05  0.0000E+00
   4.481m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.1657E-01

  rolling -3.4628E+04  2.9589E+02 -4.1992E+04  7.7406E+03 -5.2706E+04  9.9071E+02  1.2737E+03  7.0883E+02  0.0000E+00
 averages -3.4765E+04  0.0000E+00  1.5140E+04 -1.8602E+05  5.2706E+04  6.9676E+03  0.0000E+00  1.4149E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -7.5189E-02
 ------------------------------------------------------------------------------------------------------------------------
     2260 -3.4624E+04  2.9413E+02 -4.1944E+04  7.7222E+03 -5.2665E+04  1.0530E+03  1.2566E+03  6.8881E+02  0.0000E+00
   2.260p -3.5277E+04  0.0000E+00  1.6601E+04 -1.8585E+05  5.2665E+04  8.3161E+03  0.0000E+00  1.4147E+05  0.0000E+00
   4.497m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.5871E-01

  rolling -3.4627E+04  2.9494E+02 -4.1968E+04  7.7319E+03 -5.2694E+04  1.0042E+03  1.2833E+03  7.0647E+02  0.0000E+00
 averages -3.4887E+04  0.0000E+00  1.5460E+04 -1.8591E+05  5.2694E+04  7.2292E+03  0.0000E+00  1.4144E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.4252E-01
 ------------------------------------------------------------------------------------------------------------------------
     2270 -3.4622E+04  2.9626E+02 -4.1995E+04  7.7189E+03 -5.2679E+04  9.8586E+02  1.2095E+03  7.6957E+02  0.0000E+00
   2.270p -3.4894E+04  0.0000E+00  1.5564E+04 -1.8581E+05  5.2679E+04  7.5091E+03  0.0000E+00  1.4119E+05  0.0000E+00
   4.517m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.4942E-01

  rolling -3.4627E+04  2.9522E+02 -4.1974E+04  7.7294E+03 -5.2688E+04  9.9957E+02  1.2762E+03  7.0870E+02  0.0000E+00
 averages -3.4962E+04  0.0000E+00  1.5701E+04 -1.8588E+05  5.2688E+04  7.4850E+03  0.0000E+00  1.4141E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.8403E-01
 ------------------------------------------------------------------------------------------------------------------------
     2280 -3.4621E+04  2.9174E+02 -4.1882E+04  7.6659E+03 -5.2612E+04  1.0535E+03  1.2147E+03  7.9610E+02  0.0000E+00
   2.280p -3.4221E+04  0.0000E+00  1.3322E+04 -1.8509E+05  5.2612E+04  5.0601E+03  0.0000E+00  1.4074E+05  0.0000E+00
   4.534m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.1966E-01

  rolling -3.4626E+04  2.9524E+02 -4.1974E+04  7.7238E+03 -5.2684E+04  9.9934E+02  1.2708E+03  7.1598E+02  0.0000E+00
 averages -3.4935E+04  0.0000E+00  1.5623E+04 -1.8581E+05  5.2684E+04  7.3795E+03  0.0000E+00  1.4137E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.6964E-01
 ------------------------------------------------------------------------------------------------------------------------
     2290 -3.4616E+04  3.0036E+02 -4.2092E+04  7.6276E+03 -5.2578E+04  8.7982E+02  1.2091E+03  7.6944E+02  0.0000E+00
   2.290p -3.4654E+04  0.0000E+00  1.5065E+04 -1.8457E+05  5.2578E+04  6.1088E+03  0.0000E+00  1.4095E+05  0.0000E+00
   4.553m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -2.0766E-02

  rolling -3.4624E+04  2.9527E+02 -4.1973E+04  7.7144E+03 -5.2670E+04  1.0034E+03  1.2590E+03  7.1977E+02  0.0000E+00
 averages -3.4859E+04  0.0000E+00  1.5403E+04 -1.8569E+05  5.2670E+04  7.1246E+03  0.0000E+00  1.4130E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.2907E-01
 ------------------------------------------------------------------------------------------------------------------------
     2300 -3.4613E+04  2.9242E+02 -4.1891E+04  7.6351E+03 -5.2618E+04  1.0347E+03  1.2894E+03  7.6774E+02  0.0000E+00
   2.300p -3.5356E+04  0.0000E+00  1.6783E+04 -1.8467E+05  5.2618E+04  7.5080E+03  0.0000E+00  1.4133E+05  0.0000E+00
   4.570m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -4.0751E-01

  rolling -3.4623E+04  2.9494E+02 -4.1963E+04  7.7059E+03 -5.2657E+04  9.9746E+02  1.2685E+03  7.2217E+02  0.0000E+00
 averages -3.4897E+04  0.0000E+00  1.5504E+04 -1.8558E+05  5.2657E+04  7.1690E+03  0.0000E+00  1.4126E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.5046E-01
 ------------------------------------------------------------------------------------------------------------------------
     2310 -3.4615E+04  2.9205E+02 -4.1883E+04  7.6402E+03 -5.2583E+04  9.2425E+02  1.3889E+03  7.4677E+02  0.0000E+00
   2.310p -3.4890E+04  0.0000E+00  1.5365E+04 -1.8478E+05  5.2583E+04  6.4420E+03  0.0000E+00  1.4111E+05  0.0000E+00
   4.590m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.5134E-01

  rolling -3.4621E+04  2.9496E+02 -4.1963E+04  7.6977E+03 -5.2651E+04  9.8831E+02  1.2778E+03  7.2442E+02  0.0000E+00
 averages -3.4933E+04  0.0000E+00  1.5617E+04 -1.8548E+05  5.2651E+04  7.1931E+03  0.0000E+00  1.4126E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.7095E-01
 ------------------------------------------------------------------------------------------------------------------------
 ------------------------------------------------------------------------------------------------------------------------

     step     eng_tot    temp_tot     eng_cfg     eng_vdw     eng_cou     eng_bnd     eng_ang     eng_dih     eng_tet
 time          eng_pv    temp_rot     vir_cfg     vir_vdw     vir_cou     vir_bnd     vir_ang     vir_con     vir_tet
 cpu time      volume    temp_shl     eng_shl     vir_shl       alpha        beta       gamma     vir_pmf       press

 ------------------------------------------------------------------------------------------------------------------------
     2320 -3.4616E+04  3.0030E+02 -4.2090E+04  7.6885E+03 -5.2589E+04  9.4525E+02  1.2162E+03  6.4912E+02  0.0000E+00
   2.320p -3.3594E+04  0.0000E+00  1.1883E+04 -1.8541E+05  5.2589E+04  3.6176E+03  0.0000E+00  1.4109E+05  0.0000E+00
   4.607m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  5.6086E-01

  rolling -3.4620E+04  2.9484E+02 -4.1958E+04  7.6946E+03 -5.2641E+04  9.8925E+02  1.2775E+03  7.2105E+02  0.0000E+00
 averages -3.4866E+04  0.0000E+00  1.5415E+04 -1.8545E+05  5.2641E+04  7.0007E+03  0.0000E+00  1.4123E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.3505E-01
 ------------------------------------------------------------------------------------------------------------------------
     2330 -3.4616E+04  2.9848E+02 -4.2045E+04  7.7115E+03 -5.2606E+04  9.7146E+02  1.1619E+03  7.1651E+02  0.0000E+00
   2.330p -3.4453E+04  0.0000E+00  1.4371E+04 -1.8572E+05  5.2606E+04  6.3435E+03  0.0000E+00  1.4114E+05  0.0000E+00
   4.626m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  8.9172E-02

  rolling -3.4619E+04  2.9530E+02 -4.1969E+04  7.6907E+03 -5.2628E+04  9.7444E+02  1.2731E+03  7.2154E+02  0.0000E+00
 averages -3.4711E+04  0.0000E+00  1.4975E+04 -1.8541E+05  5.2628E+04  6.5901E+03  0.0000E+00  1.4117E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -5.0441E-02
 ------------------------------------------------------------------------------------------------------------------------
     2340 -3.4613E+04  2.9083E+02 -4.1851E+04  7.7337E+03 -5.2634E+04  1.0050E+03  1.2823E+03  7.6200E+02  0.0000E+00
   2.340p -3.5279E+04  0.0000E+00  1.6476E+04 -1.8601E+05  5.2634E+04  8.6390E+03  0.0000E+00  1.4121E+05  0.0000E+00
   4.643m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.6581E-01

  rolling -3.4618E+04  2.9548E+02 -4.1972E+04  7.6878E+03 -5.2619E+04  9.8127E+02  1.2521E+03  7.2556E+02  0.0000E+00
 averages -3.4682E+04  0.0000E+00  1.4901E+04 -1.8538E+05  5.2619E+04  6.5245E+03  0.0000E+00  1.4114E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.5160E-02
 ------------------------------------------------------------------------------------------------------------------------
     2350 -3.4610E+04  2.9944E+02 -4.2063E+04  7.7229E+03 -5.2639E+04  9.0372E+02  1.1823E+03  7.6727E+02  0.0000E+00
   2.350p -3.4528E+04  0.0000E+00  1.4660E+04 -1.8582E+05  5.2639E+04  6.6361E+03  0.0000E+00  1.4121E+05  0.0000E+00
   4.663m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  4.4889E-02

  rolling -3.4617E+04  2.9564E+02 -4.1975E+04  7.6872E+03 -5.2620E+04  9.7591E+02  1.2445E+03  7.3762E+02  0.0000E+00
 averages -3.4722E+04  0.0000E+00  1.5031E+04 -1.8538E+05  5.2620E+04  6.6431E+03  0.0000E+00  1.4115E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -5.7568E-02
 ------------------------------------------------------------------------------------------------------------------------
     2360 -3.4604E+04  2.9776E+02 -4.2015E+04  7.7224E+03 -5.2651E+04  1.0006E+03  1.1711E+03  7.4201E+02  0.0000E+00
   2.360p -3.4555E+04  0.0000E+00  1.4676E+04 -1.8578E+05  5.2651E+04  6.3050E+03  0.0000E+00  1.4150E+05  0.0000E+00
   4.680m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.6598E-02

  rolling -3.4615E+04  2.9591E+02 -4.1980E+04  7.6872E+03 -5.2618E+04  9.6997E+02  1.2345E+03  7.4584E+02  0.0000E+00
 averages -3.4665E+04  0.0000E+00  1.4878E+04 -1.8538E+05  5.2618E+04  6.4986E+03  0.0000E+00  1.4114E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -2.7071E-02
 ------------------------------------------------------------------------------------------------------------------------
     2370 -3.4606E+04  2.8936E+02 -4.1807E+04  7.7602E+03 -5.2638E+04  8.8692E+02  1.4750E+03  7.0796E+02  0.0000E+00
   2.370p -3.5094E+04  0.0000E+00  1.5868E+04 -1.8626E+05  5.2638E+04  8.2872E+03  0.0000E+00  1.4120E+05  0.0000E+00
   4.699m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -2.6798E-01

  rolling -3.4614E+04  2.9569E+02 -4.1973E+04  7.6888E+03 -5.2617E+04  9.6276E+02  1.2465E+03  7.4549E+02  0.0000E+00
 averages -3.4644E+04  0.0000E+00  1.4809E+04 -1.8539E+05  5.2617E+04  6.4329E+03  0.0000E+00  1.4115E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.6533E-02
 ------------------------------------------------------------------------------------------------------------------------
     2380 -3.4608E+04  2.9440E+02 -4.1936E+04  7.7470E+03 -5.2642E+04  8.7377E+02  1.3152E+03  7.7004E+02  0.0000E+00
   2.380p -3.4765E+04  0.0000E+00  1.5125E+04 -1.8608E+05  5.2642E+04  7.1442E+03  0.0000E+00  1.4142E+05  0.0000E+00
   4.716m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -8.6022E-02

  rolling -3.4612E+04  2.9523E+02 -4.1960E+04  7.6954E+03 -5.2615E+04  9.5590E+02  1.2642E+03  7.3950E+02  0.0000E+00
 averages -3.4699E+04  0.0000E+00  1.4955E+04 -1.8547E+05  5.2615E+04  6.6266E+03  0.0000E+00  1.4118E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -4.7479E-02
 ------------------------------------------------------------------------------------------------------------------------
     2390 -3.4607E+04  2.9268E+02 -4.1891E+04  7.7452E+03 -5.2599E+04  8.7549E+02  1.2962E+03  7.9053E+02  0.0000E+00
   2.390p -3.3923E+04  0.0000E+00  1.2517E+04 -1.8602E+05  5.2599E+04  4.7876E+03  0.0000E+00  1.4115E+05  0.0000E+00
   4.733m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  3.7542E-01

  rolling -3.4611E+04  2.9477E+02 -4.1948E+04  7.7050E+03 -5.2619E+04  9.4585E+02  1.2788E+03  7.4191E+02  0.0000E+00
 averages -3.4711E+04  0.0000E+00  1.4973E+04 -1.8559E+05  5.2619E+04  6.7011E+03  0.0000E+00  1.4124E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -5.4921E-02
 ------------------------------------------------------------------------------------------------------------------------
 ------------------------------------------------------------------------------------------------------------------------

     step     eng_tot    temp_tot     eng_cfg     eng_vdw     eng_cou     eng_bnd     eng_ang     eng_dih     eng_tet
 time          eng_pv    temp_rot     vir_cfg     vir_vdw     vir_cou     vir_bnd     vir_ang     vir_con     vir_tet
 cpu time      volume    temp_shl     eng_shl     vir_shl       alpha        beta       gamma     vir_pmf       press

 ------------------------------------------------------------------------------------------------------------------------
     2400 -3.4609E+04  2.9958E+02 -4.2065E+04  7.7345E+03 -5.2640E+04  8.4406E+02  1.2322E+03  7.6456E+02  0.0000E+00
   2.400p -3.4377E+04  0.0000E+00  1.4218E+04 -1.8588E+05  5.2640E+04  6.2111E+03  0.0000E+00  1.4125E+05  0.0000E+00
   4.752m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.2713E-01

  rolling -3.4610E+04  2.9496E+02 -4.1952E+04  7.7175E+03 -5.2620E+04  9.3856E+02  1.2718E+03  7.4056E+02  0.0000E+00
 averages -3.4580E+04  0.0000E+00  1.4592E+04 -1.8574E+05  5.2620E+04  6.4736E+03  0.0000E+00  1.4124E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.6468E-02
 ------------------------------------------------------------------------------------------------------------------------
     2410 -3.4610E+04  2.9728E+02 -4.2009E+04  7.7345E+03 -5.2669E+04  1.0544E+03  1.1572E+03  7.1429E+02  0.0000E+00
   2.410p -3.5224E+04  0.0000E+00  1.6641E+04 -1.8591E+05  5.2669E+04  8.3258E+03  0.0000E+00  1.4155E+05  0.0000E+00
   4.769m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.3719E-01

  rolling -3.4610E+04  2.9507E+02 -4.1954E+04  7.7274E+03 -5.2626E+04  9.4174E+02  1.2644E+03  7.3860E+02  0.0000E+00
 averages -3.4575E+04  0.0000E+00  1.4583E+04 -1.8586E+05  5.2626E+04  6.5691E+03  0.0000E+00  1.4125E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.9154E-02
 ------------------------------------------------------------------------------------------------------------------------
     2420 -3.4605E+04  2.9839E+02 -4.2031E+04  7.7445E+03 -5.2647E+04  8.8449E+02  1.2974E+03  6.8930E+02  0.0000E+00
   2.420p -3.4352E+04  0.0000E+00  1.4096E+04 -1.8607E+05  5.2647E+04  6.2428E+03  0.0000E+00  1.4127E+05  0.0000E+00
   4.789m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.3859E-01

  rolling -3.4609E+04  2.9537E+02 -4.1960E+04  7.7354E+03 -5.2632E+04  9.3952E+02  1.2563E+03  7.4098E+02  0.0000E+00
 averages -3.4627E+04  0.0000E+00  1.4758E+04 -1.8595E+05  5.2632E+04  6.8093E+03  0.0000E+00  1.4127E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -9.9943E-03
 ------------------------------------------------------------------------------------------------------------------------
     2430 -3.4609E+04  2.9348E+02 -4.1913E+04  7.7159E+03 -5.2618E+04  9.0502E+02  1.3944E+03  6.8941E+02  0.0000E+00
   2.430p -3.3841E+04  0.0000E+00  1.2305E+04 -1.8567E+05  5.2618E+04  4.1166E+03  0.0000E+00  1.4124E+05  0.0000E+00
   4.806m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  4.2154E-01

  rolling -3.4608E+04  2.9526E+02 -4.1957E+04  7.7376E+03 -5.2636E+04  9.3450E+02  1.2663E+03  7.4040E+02  0.0000E+00
 averages -3.4635E+04  0.0000E+00  1.4779E+04 -1.8597E+05  5.2636E+04  6.8200E+03  0.0000E+00  1.4130E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.4847E-02
 ------------------------------------------------------------------------------------------------------------------------
     2440 -3.4603E+04  2.9895E+02 -4.2043E+04  7.6905E+03 -5.2558E+04  8.7842E+02  1.2082E+03  7.3729E+02  0.0000E+00
   2.440p -3.4354E+04  0.0000E+00  1.4135E+04 -1.8533E+05  5.2558E+04  5.8812E+03  0.0000E+00  1.4102E+05  0.0000E+00
   4.825m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.3653E-01

  rolling -3.4607E+04  2.9547E+02 -4.1961E+04  7.7359E+03 -5.2634E+04  9.1763E+02  1.2816E+03  7.3790E+02  0.0000E+00
 averages -3.4536E+04  0.0000E+00  1.4494E+04 -1.8594E+05  5.2634E+04  6.5038E+03  0.0000E+00  1.4129E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  3.9161E-02
 ------------------------------------------------------------------------------------------------------------------------
     2450 -3.4597E+04  2.9882E+02 -4.2034E+04  7.7133E+03 -5.2584E+04  7.9479E+02  1.2888E+03  7.5283E+02  0.0000E+00
   2.450p -3.4713E+04  0.0000E+00  1.5222E+04 -1.8559E+05  5.2584E+04  7.2004E+03  0.0000E+00  1.4103E+05  0.0000E+00
   4.842m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -6.3524E-02

  rolling -3.4606E+04  2.9558E+02 -4.1962E+04  7.7318E+03 -5.2626E+04  9.1641E+02  1.2784E+03  7.3679E+02  0.0000E+00
 averages -3.4525E+04  0.0000E+00  1.4470E+04 -1.8587E+05  5.2626E+04  6.4480E+03  0.0000E+00  1.4127E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  4.4521E-02
 ------------------------------------------------------------------------------------------------------------------------
     2460 -3.4598E+04  2.9568E+02 -4.1957E+04  7.8134E+03 -5.2574E+04  9.2623E+02  1.1521E+03  7.2475E+02  0.0000E+00
   2.460p -3.2966E+04  0.0000E+00  9.8206E+03 -1.8686E+05  5.2574E+04  3.1433E+03  0.0000E+00  1.4096E+05  0.0000E+00
   4.862m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  8.9614E-01

  rolling -3.4605E+04  2.9577E+02 -4.1966E+04  7.7361E+03 -5.2622E+04  9.0269E+02  1.2826E+03  7.3402E+02  0.0000E+00
 averages -3.4457E+04  0.0000E+00  1.4278E+04 -1.8592E+05  5.2622E+04  6.3293E+03  0.0000E+00  1.4125E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  8.1374E-02
 ------------------------------------------------------------------------------------------------------------------------
     2470 -3.4602E+04  3.0128E+02 -4.2100E+04  7.8044E+03 -5.2579E+04  7.7813E+02  1.2084E+03  6.8835E+02  0.0000E+00
   2.470p -3.3747E+04  0.0000E+00  1.2432E+04 -1.8676E+05  5.2579E+04  5.4599E+03  0.0000E+00  1.4116E+05  0.0000E+00
   4.881m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  4.6927E-01

  rolling -3.4605E+04  2.9599E+02 -4.1971E+04  7.7436E+03 -5.2613E+04  9.0314E+02  1.2625E+03  7.3232E+02  0.0000E+00
 averages -3.4288E+04  0.0000E+00  1.3785E+04 -1.8601E+05  5.2613E+04  5.9637E+03  0.0000E+00  1.4122E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.7356E-01
 ------------------------------------------------------------------------------------------------------------------------
 ------------------------------------------------------------------------------------------------------------------------

     step     eng_tot    temp_tot     eng_cfg     eng_vdw     eng_cou     eng_bnd     eng_ang     eng_dih     eng_tet
 time          eng_pv    temp_rot     vir_cfg     vir_vdw     vir_cou     vir_bnd     vir_ang     vir_con     vir_tet
 cpu time      volume    temp_shl     eng_shl     vir_shl       alpha        beta       gamma     vir_pmf       press

 ------------------------------------------------------------------------------------------------------------------------
     2480 -3.4603E+04  2.9733E+02 -4.2004E+04  7.7631E+03 -5.2562E+04  9.8920E+02  1.1428E+03  6.6360E+02  0.0000E+00
   2.480p -3.5446E+04  0.0000E+00  1.7327E+04 -1.8622E+05  5.2562E+04  9.7734E+03  0.0000E+00  1.4121E+05  0.0000E+00
   4.898m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -4.6237E-01

  rolling -3.4604E+04  2.9658E+02 -4.1986E+04  7.7460E+03 -5.2608E+04  9.0264E+02  1.2466E+03  7.2705E+02  0.0000E+00
 averages -3.4287E+04  0.0000E+00  1.3813E+04 -1.8603E+05  5.2608E+04  6.0271E+03  0.0000E+00  1.4121E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.7382E-01
 ------------------------------------------------------------------------------------------------------------------------
     2490 -3.4599E+04  2.9721E+02 -4.1997E+04  7.7649E+03 -5.2561E+04  8.4984E+02  1.2508E+03  6.9851E+02  0.0000E+00
   2.490p -3.4514E+04  0.0000E+00  1.4537E+04 -1.8624E+05  5.2561E+04  7.0325E+03  0.0000E+00  1.4118E+05  0.0000E+00
   4.918m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  4.7142E-02

  rolling -3.4603E+04  2.9699E+02 -4.1995E+04  7.7484E+03 -5.2601E+04  9.0525E+02  1.2378E+03  7.1409E+02  0.0000E+00
 averages -3.4340E+04  0.0000E+00  1.3993E+04 -1.8606E+05  5.2601E+04  6.2695E+03  0.0000E+00  1.4118E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.4471E-01
 ------------------------------------------------------------------------------------------------------------------------
     2500 -3.4597E+04  2.9802E+02 -4.2015E+04  7.7165E+03 -5.2524E+04  8.4700E+02  1.1791E+03  7.6685E+02  0.0000E+00
   2.500p -3.3719E+04  0.0000E+00  1.2200E+04 -1.8562E+05  5.2524E+04  4.3682E+03  0.0000E+00  1.4093E+05  0.0000E+00
   4.934m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  4.8214E-01

  rolling -3.4602E+04  2.9679E+02 -4.1989E+04  7.7468E+03 -5.2594E+04  9.0505E+02  1.2396E+03  7.1303E+02  0.0000E+00
 averages -3.4362E+04  0.0000E+00  1.4053E+04 -1.8604E+05  5.2594E+04  6.3319E+03  0.0000E+00  1.4117E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.3178E-01
 ------------------------------------------------------------------------------------------------------------------------
     2510 -3.4596E+04  3.0061E+02 -4.2077E+04  7.7087E+03 -5.2526E+04  8.7708E+02  1.1560E+03  7.0679E+02  0.0000E+00
   2.510p -3.3858E+04  0.0000E+00  1.2750E+04 -1.8550E+05  5.2526E+04  4.6009E+03  0.0000E+00  1.4112E+05  0.0000E+00
   4.954m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  4.0498E-01

  rolling -3.4601E+04  2.9691E+02 -4.1991E+04  7.7447E+03 -5.2580E+04  9.0392E+02  1.2284E+03  7.1204E+02  0.0000E+00
 averages -3.4232E+04  0.0000E+00  1.3675E+04 -1.8601E+05  5.2580E+04  5.9637E+03  0.0000E+00  1.4114E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.0223E-01
 ------------------------------------------------------------------------------------------------------------------------
     2520 -3.4591E+04  2.8639E+02 -4.1718E+04  7.8026E+03 -5.2539E+04  1.0074E+03  1.2745E+03  7.3654E+02  0.0000E+00
   2.520p -3.4897E+04  0.0000E+00  1.5176E+04 -1.8667E+05  5.2539E+04  8.2213E+03  0.0000E+00  1.4109E+05  0.0000E+00
   4.971m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.6840E-01

  rolling -3.4599E+04  2.9658E+02 -4.1981E+04  7.7460E+03 -5.2568E+04  8.9686E+02  1.2302E+03  7.1376E+02  0.0000E+00
 averages -3.4203E+04  0.0000E+00  1.3573E+04 -1.8601E+05  5.2568E+04  5.9116E+03  0.0000E+00  1.4110E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.1775E-01
 ------------------------------------------------------------------------------------------------------------------------
     2530 -3.4593E+04  3.0225E+02 -4.2116E+04  7.7312E+03 -5.2528E+04  7.8732E+02  1.2157E+03  6.7809E+02  0.0000E+00
   2.530p -3.3599E+04  0.0000E+00  1.2063E+04 -1.8577E+05  5.2528E+04  4.2561E+03  0.0000E+00  1.4105E+05  0.0000E+00
   4.990m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  5.4562E-01

  rolling -3.4598E+04  2.9646E+02 -4.1977E+04  7.7484E+03 -5.2558E+04  8.9956E+02  1.2178E+03  7.1545E+02  0.0000E+00
 averages -3.4232E+04  0.0000E+00  1.3661E+04 -1.8603E+05  5.2558E+04  6.0515E+03  0.0000E+00  1.4108E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.0063E-01
 ------------------------------------------------------------------------------------------------------------------------
     2540 -3.4594E+04  2.9228E+02 -4.1868E+04  7.7897E+03 -5.2510E+04  8.2104E+02  1.2585E+03  7.7193E+02  0.0000E+00
   2.540p -3.3669E+04  0.0000E+00  1.1774E+04 -1.8654E+05  5.2510E+04  4.9187E+03  0.0000E+00  1.4088E+05  0.0000E+00
   5.009m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  5.0766E-01

  rolling -3.4597E+04  2.9628E+02 -4.1971E+04  7.7534E+03 -5.2550E+04  8.9903E+02  1.2090E+03  7.1802E+02  0.0000E+00
 averages -3.4197E+04  0.0000E+00  1.3550E+04 -1.8609E+05  5.2550E+04  6.0192E+03  0.0000E+00  1.4107E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.1923E-01
 ------------------------------------------------------------------------------------------------------------------------
     2550 -3.4594E+04  2.9303E+02 -4.1887E+04  7.7795E+03 -5.2520E+04  9.4393E+02  1.1719E+03  7.3800E+02  0.0000E+00
   2.550p -3.4053E+04  0.0000E+00  1.2964E+04 -1.8638E+05  5.2520E+04  5.6426E+03  0.0000E+00  1.4118E+05  0.0000E+00
   5.029m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.9683E-01

  rolling -3.4596E+04  2.9586E+02 -4.1960E+04  7.7649E+03 -5.2546E+04  8.8818E+02  1.2140E+03  7.1883E+02  0.0000E+00
 averages -3.4091E+04  0.0000E+00  1.3212E+04 -1.8623E+05  5.2546E+04  5.8345E+03  0.0000E+00  1.4106E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.7716E-01
 ------------------------------------------------------------------------------------------------------------------------
 ------------------------------------------------------------------------------------------------------------------------

     step     eng_tot    temp_tot     eng_cfg     eng_vdw     eng_cou     eng_bnd     eng_ang     eng_dih     eng_tet
 time          eng_pv    temp_rot     vir_cfg     vir_vdw     vir_cou     vir_bnd     vir_ang     vir_con     vir_tet
 cpu time      volume    temp_shl     eng_shl     vir_shl       alpha        beta       gamma     vir_pmf       press

 ------------------------------------------------------------------------------------------------------------------------
     2560 -3.4591E+04  2.9450E+02 -4.1921E+04  7.6987E+03 -5.2433E+04  9.7347E+02  1.1402E+03  7.0001E+02  0.0000E+00
   2.560p -3.4447E+04  0.0000E+00  1.4226E+04 -1.8531E+05  5.2433E+04  6.4345E+03  0.0000E+00  1.4067E+05  0.0000E+00
   5.045m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  7.9311E-02

  rolling -3.4596E+04  2.9555E+02 -4.1952E+04  7.7616E+03 -5.2533E+04  8.9163E+02  1.2129E+03  7.1567E+02  0.0000E+00
 averages -3.4124E+04  0.0000E+00  1.3295E+04 -1.8618E+05  5.2533E+04  5.9134E+03  0.0000E+00  1.4103E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.5922E-01
 ------------------------------------------------------------------------------------------------------------------------
     2570 -3.4591E+04  2.9496E+02 -4.1932E+04  7.6441E+03 -5.2410E+04  8.9802E+02  1.2568E+03  6.7874E+02  0.0000E+00
   2.570p -3.4597E+04  0.0000E+00  1.4700E+04 -1.8458E+05  5.2410E+04  6.2627E+03  0.0000E+00  1.4061E+05  0.0000E+00
   5.065m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.3021E-03

  rolling -3.4595E+04  2.9552E+02 -4.1950E+04  7.7464E+03 -5.2517E+04  8.8793E+02  1.2177E+03  7.1463E+02  0.0000E+00
 averages -3.4251E+04  0.0000E+00  1.3678E+04 -1.8597E+05  5.2517E+04  6.1745E+03  0.0000E+00  1.4096E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.8886E-01
 ------------------------------------------------------------------------------------------------------------------------
     2580 -3.4589E+04  2.9288E+02 -4.1879E+04  7.6734E+03 -5.2485E+04  9.3083E+02  1.2584E+03  7.4433E+02  0.0000E+00
   2.580p -3.4608E+04  0.0000E+00  1.4637E+04 -1.8494E+05  5.2485E+04  6.1882E+03  0.0000E+00  1.4090E+05  0.0000E+00
   5.084m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.0563E-02

  rolling -3.4594E+04  2.9571E+02 -4.1954E+04  7.7338E+03 -5.2506E+04  8.8397E+02  1.2180E+03  7.1622E+02  0.0000E+00
 averages -3.4202E+04  0.0000E+00  1.3543E+04 -1.8580E+05  5.2506E+04  5.9067E+03  0.0000E+00  1.4093E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.1529E-01
 ------------------------------------------------------------------------------------------------------------------------
     2590 -3.4590E+04  2.9029E+02 -4.1815E+04  7.7212E+03 -5.2439E+04  9.6847E+02  1.1901E+03  7.4473E+02  0.0000E+00
   2.590p -3.4141E+04  0.0000E+00  1.3102E+04 -1.8558E+05  5.2439E+04  5.7690E+03  0.0000E+00  1.4047E+05  0.0000E+00
   5.101m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.4664E-01

  rolling -3.4593E+04  2.9516E+02 -4.1939E+04  7.7281E+03 -5.2495E+04  8.8389E+02  1.2177E+03  7.2627E+02  0.0000E+00
 averages -3.4140E+04  0.0000E+00  1.3335E+04 -1.8571E+05  5.2495E+04  5.6677E+03  0.0000E+00  1.4089E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.4842E-01
 ------------------------------------------------------------------------------------------------------------------------
     2600 -3.4594E+04  2.8993E+02 -4.1810E+04  7.7352E+03 -5.2420E+04  9.0791E+02  1.2097E+03  7.5745E+02  0.0000E+00
   2.600p -3.4657E+04  0.0000E+00  1.4622E+04 -1.8578E+05  5.2420E+04  7.3537E+03  0.0000E+00  1.4063E+05  0.0000E+00
   5.121m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.4734E-02

  rolling -3.4592E+04  2.9502E+02 -4.1935E+04  7.7267E+03 -5.2486E+04  8.8914E+02  1.2096E+03  7.2521E+02  0.0000E+00
 averages -3.4159E+04  0.0000E+00  1.3386E+04 -1.8569E+05  5.2486E+04  5.7279E+03  0.0000E+00  1.4086E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.3773E-01
 ------------------------------------------------------------------------------------------------------------------------
     2610 -3.4595E+04  2.8997E+02 -4.1812E+04  7.7334E+03 -5.2450E+04  9.4340E+02  1.2031E+03  7.5835E+02  0.0000E+00
   2.610p -3.4809E+04  0.0000E+00  1.5075E+04 -1.8575E+05  5.2450E+04  7.6157E+03  0.0000E+00  1.4076E+05  0.0000E+00
   5.138m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.1721E-01

  rolling -3.4593E+04  2.9411E+02 -4.1913E+04  7.7297E+03 -5.2475E+04  8.8794E+02  1.2153E+03  7.2963E+02  0.0000E+00
 averages -3.4284E+04  0.0000E+00  1.3715E+04 -1.8572E+05  5.2475E+04  6.1328E+03  0.0000E+00  1.4083E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.6921E-01
 ------------------------------------------------------------------------------------------------------------------------
     2620 -3.4592E+04  2.9002E+02 -4.1810E+04  7.7627E+03 -5.2470E+04  9.3354E+02  1.2341E+03  7.2999E+02  0.0000E+00
   2.620p -3.3800E+04  0.0000E+00  1.2061E+04 -1.8613E+05  5.2470E+04  4.9403E+03  0.0000E+00  1.4078E+05  0.0000E+00
   5.157m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  4.3462E-01

  rolling -3.4593E+04  2.9443E+02 -4.1921E+04  7.7284E+03 -5.2470E+04  8.8874E+02  1.2015E+03  7.3064E+02  0.0000E+00
 averages -3.4244E+04  0.0000E+00  1.3609E+04 -1.8570E+05  5.2470E+04  6.0109E+03  0.0000E+00  1.4082E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.9154E-01
 ------------------------------------------------------------------------------------------------------------------------
     2630 -3.4595E+04  2.8987E+02 -4.1810E+04  7.7124E+03 -5.2452E+04  9.8951E+02  1.2854E+03  6.5481E+02  0.0000E+00
   2.630p -3.5245E+04  0.0000E+00  1.6377E+04 -1.8548E+05  5.2452E+04  8.8044E+03  0.0000E+00  1.4060E+05  0.0000E+00
   5.176m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.5647E-01

  rolling -3.4593E+04  2.9421E+02 -4.1916E+04  7.7270E+03 -5.2461E+04  8.8582E+02  1.2036E+03  7.2863E+02  0.0000E+00
 averages -3.4240E+04  0.0000E+00  1.3587E+04 -1.8567E+05  5.2461E+04  6.0254E+03  0.0000E+00  1.4077E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.9367E-01
 ------------------------------------------------------------------------------------------------------------------------
 ------------------------------------------------------------------------------------------------------------------------

     step     eng_tot    temp_tot     eng_cfg     eng_vdw     eng_cou     eng_bnd     eng_ang     eng_dih     eng_tet
 time          eng_pv    temp_rot     vir_cfg     vir_vdw     vir_cou     vir_bnd     vir_ang     vir_con     vir_tet
 cpu time      volume    temp_shl     eng_shl     vir_shl       alpha        beta       gamma     vir_pmf       press

 ------------------------------------------------------------------------------------------------------------------------
     2640 -3.4589E+04  2.9424E+02 -4.1912E+04  7.6835E+03 -5.2453E+04  1.0011E+03  1.2199E+03  6.3682E+02  0.0000E+00
   2.640p -3.5993E+04  0.0000E+00  1.8859E+04 -1.8510E+05  5.2453E+04  1.0517E+04  0.0000E+00  1.4099E+05  0.0000E+00
   5.193m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -7.7076E-01

  rolling -3.4593E+04  2.9432E+02 -4.1919E+04  7.7211E+03 -5.2456E+04  8.9102E+02  1.2053E+03  7.2033E+02  0.0000E+00
 averages -3.4456E+04  0.0000E+00  1.4238E+04 -1.8559E+05  5.2456E+04  6.6094E+03  0.0000E+00  1.4076E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  7.5514E-02
 ------------------------------------------------------------------------------------------------------------------------
     2650 -3.4588E+04  2.9535E+02 -4.1939E+04  7.6816E+03 -5.2435E+04  8.8834E+02  1.2538E+03  6.7224E+02  0.0000E+00
   2.650p -3.4686E+04  0.0000E+00  1.4995E+04 -1.8507E+05  5.2435E+04  6.6509E+03  0.0000E+00  1.4097E+05  0.0000E+00
   5.212m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -5.3589E-02

  rolling -3.4593E+04  2.9493E+02 -4.1933E+04  7.7083E+03 -5.2449E+04  9.0043E+02  1.1971E+03  7.0943E+02  0.0000E+00
 averages -3.4599E+04  0.0000E+00  1.4700E+04 -1.8542E+05  5.2449E+04  6.9020E+03  0.0000E+00  1.4077E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.4987E-03
 ------------------------------------------------------------------------------------------------------------------------
     2660 -3.4590E+04  2.9279E+02 -4.1878E+04  7.7328E+03 -5.2399E+04  9.1274E+02  1.2110E+03  6.6515E+02  0.0000E+00
   2.660p -3.3239E+04  0.0000E+00  1.0522E+04 -1.8573E+05  5.2399E+04  3.1512E+03  0.0000E+00  1.4070E+05  0.0000E+00
   5.229m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  7.4156E-01

  rolling -3.4593E+04  2.9480E+02 -4.1930E+04  7.7061E+03 -5.2442E+04  8.9530E+02  1.2055E+03  7.0564E+02  0.0000E+00
 averages -3.4566E+04  0.0000E+00  1.4594E+04 -1.8539E+05  5.2442E+04  6.7729E+03  0.0000E+00  1.4077E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.4664E-02
 ------------------------------------------------------------------------------------------------------------------------
     2670 -3.4585E+04  2.9656E+02 -4.1966E+04  7.7371E+03 -5.2359E+04  8.0922E+02  1.1406E+03  7.0574E+02  0.0000E+00
   2.670p -3.3474E+04  0.0000E+00  1.1427E+04 -1.8580E+05  5.2359E+04  4.4935E+03  0.0000E+00  1.4037E+05  0.0000E+00
   5.246m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  6.1020E-01

  rolling -3.4592E+04  2.9435E+02 -4.1918E+04  7.7133E+03 -5.2440E+04  8.9375E+02  1.2085E+03  7.0605E+02  0.0000E+00
 averages -3.4439E+04  0.0000E+00  1.4194E+04 -1.8548E+05  5.2440E+04  6.4716E+03  0.0000E+00  1.4076E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  8.3767E-02
 ------------------------------------------------------------------------------------------------------------------------
     2680 -3.4584E+04  2.9467E+02 -4.1918E+04  7.7573E+03 -5.2371E+04  8.5804E+02  1.1381E+03  6.9984E+02  0.0000E+00
   2.680p -3.4732E+04  0.0000E+00  1.5113E+04 -1.8606E+05  5.2371E+04  8.2396E+03  0.0000E+00  1.4057E+05  0.0000E+00
   5.266m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -8.1431E-02

  rolling -3.4591E+04  2.9404E+02 -4.1910E+04  7.7229E+03 -5.2428E+04  8.8968E+02  1.1976E+03  7.0765E+02  0.0000E+00
 averages -3.4415E+04  0.0000E+00  1.4106E+04 -1.8561E+05  5.2428E+04  6.5760E+03  0.0000E+00  1.4071E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  9.7026E-02
 ------------------------------------------------------------------------------------------------------------------------
     2690 -3.4588E+04  3.0016E+02 -4.2059E+04  7.7595E+03 -5.2419E+04  8.2438E+02  1.1654E+03  6.1124E+02  0.0000E+00
   2.690p -3.4256E+04  0.0000E+00  1.3945E+04 -1.8607E+05  5.2419E+04  6.7206E+03  0.0000E+00  1.4087E+05  0.0000E+00
   5.283m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.8230E-01

  rolling -3.4591E+04  2.9494E+02 -4.1932E+04  7.7276E+03 -5.2424E+04  8.7990E+02  1.1900E+03  6.9466E+02  0.0000E+00
 averages -3.4430E+04  0.0000E+00  1.4196E+04 -1.8567E+05  5.2424E+04  6.7107E+03  0.0000E+00  1.4073E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  8.8732E-02
 ------------------------------------------------------------------------------------------------------------------------
     2700 -3.4585E+04  2.9565E+02 -4.1943E+04  7.7326E+03 -5.2376E+04  9.0022E+02  1.0862E+03  7.1423E+02  0.0000E+00
   2.700p -3.5049E+04  0.0000E+00  1.6111E+04 -1.8571E+05  5.2376E+04  8.5811E+03  0.0000E+00  1.4086E+05  0.0000E+00
   5.302m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -2.5510E-01

  rolling -3.4591E+04  2.9549E+02 -4.1945E+04  7.7302E+03 -5.2419E+04  8.7561E+02  1.1813E+03  6.8676E+02  0.0000E+00
 averages -3.4461E+04  0.0000E+00  1.4319E+04 -1.8570E+05  5.2419E+04  6.8430E+03  0.0000E+00  1.4076E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  7.1280E-02
 ------------------------------------------------------------------------------------------------------------------------
     2710 -3.4582E+04  2.9766E+02 -4.1990E+04  7.6654E+03 -5.2374E+04  8.7816E+02  1.1237E+03  7.1646E+02  0.0000E+00
   2.710p -3.5156E+04  0.0000E+00  1.6539E+04 -1.8486E+05  5.2374E+04  8.1888E+03  0.0000E+00  1.4083E+05  0.0000E+00
   5.319m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.1524E-01

  rolling -3.4589E+04  2.9618E+02 -4.1961E+04  7.7256E+03 -5.2415E+04  8.7747E+02  1.1695E+03  6.8116E+02  0.0000E+00
 averages -3.4496E+04  0.0000E+00  1.4464E+04 -1.8564E+05  5.2415E+04  6.9094E+03  0.0000E+00  1.4078E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  5.1132E-02
 ------------------------------------------------------------------------------------------------------------------------
 ------------------------------------------------------------------------------------------------------------------------

     step     eng_tot    temp_tot     eng_cfg     eng_vdw     eng_cou     eng_bnd     eng_ang     eng_dih     eng_tet
 time          eng_pv    temp_rot     vir_cfg     vir_vdw     vir_cou     vir_bnd     vir_ang     vir_con     vir_tet
 cpu time      volume    temp_shl     eng_shl     vir_shl       alpha        beta       gamma     vir_pmf       press

 ------------------------------------------------------------------------------------------------------------------------
     2720 -3.4580E+04  3.0084E+02 -4.2068E+04  7.6526E+03 -5.2347E+04  7.5456E+02  1.1619E+03  7.1009E+02  0.0000E+00
   2.720p -3.4134E+04  0.0000E+00  1.3637E+04 -1.8470E+05  5.2347E+04  5.1808E+03  0.0000E+00  1.4081E+05  0.0000E+00
   5.338m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.4483E-01

  rolling -3.4588E+04  2.9641E+02 -4.1965E+04  7.7162E+03 -5.2403E+04  8.7415E+02  1.1667E+03  6.8057E+02  0.0000E+00
 averages -3.4566E+04  0.0000E+00  1.4689E+04 -1.8552E+05  5.2403E+04  7.0290E+03  0.0000E+00  1.4078E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.1923E-02
 ------------------------------------------------------------------------------------------------------------------------
     2730 -3.4577E+04  2.9049E+02 -4.1807E+04  7.6920E+03 -5.2230E+04  7.9977E+02  1.1188E+03  8.1239E+02  0.0000E+00
   2.730p -3.3755E+04  0.0000E+00  1.1993E+04 -1.8523E+05  5.2230E+04  4.7894E+03  0.0000E+00  1.4021E+05  0.0000E+00
   5.356m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  4.5139E-01

  rolling -3.4586E+04  2.9629E+02 -4.1961E+04  7.7093E+03 -5.2388E+04  8.6752E+02  1.1637E+03  6.8654E+02  0.0000E+00
 averages -3.4523E+04  0.0000E+00  1.4560E+04 -1.8543E+05  5.2388E+04  6.8464E+03  0.0000E+00  1.4076E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  3.4501E-02
 ------------------------------------------------------------------------------------------------------------------------
     2740 -3.4578E+04  2.9533E+02 -4.1929E+04  7.6990E+03 -5.2309E+04  7.7023E+02  1.0889E+03  8.2239E+02  0.0000E+00
   2.740p -3.3654E+04  0.0000E+00  1.1928E+04 -1.8533E+05  5.2309E+04  4.3785E+03  0.0000E+00  1.4057E+05  0.0000E+00
   5.375m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  5.0733E-01

  rolling -3.4584E+04  2.9561E+02 -4.1942E+04  7.7111E+03 -5.2368E+04  8.5465E+02  1.1534E+03  7.0680E+02  0.0000E+00
 averages -3.4326E+04  0.0000E+00  1.3940E+04 -1.8545E+05  5.2368E+04  6.3282E+03  0.0000E+00  1.4070E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.4178E-01
 ------------------------------------------------------------------------------------------------------------------------
     2750 -3.4575E+04  2.9751E+02 -4.1980E+04  7.6707E+03 -5.2258E+04  7.4274E+02  1.1617E+03  7.0270E+02  0.0000E+00
   2.750p -3.3476E+04  0.0000E+00  1.1510E+04 -1.8497E+05  5.2258E+04  3.7810E+03  0.0000E+00  1.4045E+05  0.0000E+00
   5.392m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  6.0364E-01

  rolling -3.4583E+04  2.9541E+02 -4.1935E+04  7.7109E+03 -5.2353E+04  8.4248E+02  1.1493E+03  7.1494E+02  0.0000E+00
 averages -3.4156E+04  0.0000E+00  1.3423E+04 -1.8546E+05  5.2353E+04  5.8725E+03  0.0000E+00  1.4065E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.3452E-01
 ------------------------------------------------------------------------------------------------------------------------
     2760 -3.4577E+04  2.9625E+02 -4.1950E+04  7.6712E+03 -5.2265E+04  9.2654E+02  1.0249E+03  6.9293E+02  0.0000E+00
   2.760p -3.4740E+04  0.0000E+00  1.5235E+04 -1.8498E+05  5.2265E+04  7.3298E+03  0.0000E+00  1.4062E+05  0.0000E+00
   5.409m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -8.9442E-02

  rolling -3.4582E+04  2.9586E+02 -4.1945E+04  7.7074E+03 -5.2337E+04  8.3949E+02  1.1279E+03  7.1675E+02  0.0000E+00
 averages -3.4180E+04  0.0000E+00  1.3523E+04 -1.8542E+05  5.2337E+04  5.9742E+03  0.0000E+00  1.4063E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.2042E-01
 ------------------------------------------------------------------------------------------------------------------------
     2770 -3.4580E+04  3.0015E+02 -4.2050E+04  7.6640E+03 -5.2249E+04  7.9540E+02  1.0128E+03  7.2680E+02  0.0000E+00
   2.770p -3.3885E+04  0.0000E+00  1.2857E+04 -1.8490E+05  5.2249E+04  5.1818E+03  0.0000E+00  1.4033E+05  0.0000E+00
   5.428m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  3.8129E-01

  rolling -3.4581E+04  2.9612E+02 -4.1951E+04  7.6999E+03 -5.2326E+04  8.4143E+02  1.1126E+03  7.2080E+02  0.0000E+00
 averages -3.4320E+04  0.0000E+00  1.3959E+04 -1.8532E+05  5.2326E+04  6.3315E+03  0.0000E+00  1.4063E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.4286E-01
 ------------------------------------------------------------------------------------------------------------------------
     2780 -3.4575E+04  2.9866E+02 -4.2008E+04  7.6533E+03 -5.2285E+04  7.9071E+02  1.0998E+03  7.3271E+02  0.0000E+00
   2.780p -3.2937E+04  0.0000E+00  9.9539E+03 -1.8482E+05  5.2285E+04  2.2888E+03  0.0000E+00  1.4020E+05  0.0000E+00
   5.445m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  8.9888E-01

  rolling -3.4580E+04  2.9600E+02 -4.1947E+04  7.6917E+03 -5.2317E+04  8.4530E+02  1.1113E+03  7.2191E+02  0.0000E+00
 averages -3.4224E+04  0.0000E+00  1.3667E+04 -1.8522E+05  5.2317E+04  5.9692E+03  0.0000E+00  1.4060E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.9532E-01
 ------------------------------------------------------------------------------------------------------------------------
     2790 -3.4578E+04  2.9905E+02 -4.2021E+04  7.6540E+03 -5.2280E+04  8.1059E+02  1.0914E+03  7.0341E+02  0.0000E+00
   2.790p -3.4139E+04  0.0000E+00  1.3569E+04 -1.8488E+05  5.2280E+04  5.7685E+03  0.0000E+00  1.4040E+05  0.0000E+00
   5.464m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.4098E-01

  rolling -3.4578E+04  2.9604E+02 -4.1946E+04  7.6812E+03 -5.2304E+04  8.4449E+02  1.1029E+03  7.2894E+02  0.0000E+00
 averages -3.4125E+04  0.0000E+00  1.3376E+04 -1.8510E+05  5.2304E+04  5.6213E+03  0.0000E+00  1.4055E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.4885E-01
 ------------------------------------------------------------------------------------------------------------------------
 ------------------------------------------------------------------------------------------------------------------------

     step     eng_tot    temp_tot     eng_cfg     eng_vdw     eng_cou     eng_bnd     eng_ang     eng_dih     eng_tet
 time          eng_pv    temp_rot     vir_cfg     vir_vdw     vir_cou     vir_bnd     vir_ang     vir_con     vir_tet
 cpu time      volume    temp_shl     eng_shl     vir_shl       alpha        beta       gamma     vir_pmf       press

 ------------------------------------------------------------------------------------------------------------------------
     2800 -3.4574E+04  2.9427E+02 -4.1898E+04  7.6689E+03 -5.2312E+04  8.6318E+02  1.1641E+03  7.1783E+02  0.0000E+00
   2.800p -3.4528E+04  0.0000E+00  1.4509E+04 -1.8510E+05  5.2312E+04  6.8266E+03  0.0000E+00  1.4047E+05  0.0000E+00
   5.482m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.5469E-02

  rolling -3.4577E+04  2.9551E+02 -4.1932E+04  7.6722E+03 -5.2294E+04  8.4887E+02  1.1058E+03  7.3527E+02  0.0000E+00
 averages -3.4133E+04  0.0000E+00  1.3376E+04 -1.8501E+05  5.2294E+04  5.5775E+03  0.0000E+00  1.4051E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.4403E-01
 ------------------------------------------------------------------------------------------------------------------------
     2810 -3.4573E+04  2.9479E+02 -4.1910E+04  7.6896E+03 -5.2288E+04  8.9670E+02  1.1278E+03  6.6377E+02  0.0000E+00
   2.810p -3.3687E+04  0.0000E+00  1.2016E+04 -1.8537E+05  5.2288E+04  4.8647E+03  0.0000E+00  1.4024E+05  0.0000E+00
   5.499m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  4.8637E-01

  rolling -3.4576E+04  2.9531E+02 -4.1926E+04  7.6709E+03 -5.2288E+04  8.4740E+02  1.1117E+03  7.3162E+02  0.0000E+00
 averages -3.4012E+04  0.0000E+00  1.3006E+04 -1.8501E+05  5.2288E+04  5.2731E+03  0.0000E+00  1.4046E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  3.0996E-01
 ------------------------------------------------------------------------------------------------------------------------
     2820 -3.4572E+04  2.9339E+02 -4.1874E+04  7.6640E+03 -5.2261E+04  8.8273E+02  1.1634E+03  6.7680E+02  0.0000E+00
   2.820p -3.3860E+04  0.0000E+00  1.2467E+04 -1.8505E+05  5.2261E+04  4.9975E+03  0.0000E+00  1.4026E+05  0.0000E+00
   5.515m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  3.9101E-01

  rolling -3.4575E+04  2.9479E+02 -4.1912E+04  7.6739E+03 -5.2278E+04  8.4807E+02  1.1181E+03  7.2583E+02  0.0000E+00
 averages -3.3899E+04  0.0000E+00  1.2645E+04 -1.8507E+05  5.2278E+04  5.0577E+03  0.0000E+00  1.4038E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  3.7124E-01
 ------------------------------------------------------------------------------------------------------------------------
     2830 -3.4572E+04  2.9827E+02 -4.1995E+04  7.6675E+03 -5.2226E+04  8.7863E+02  1.0292E+03  6.5554E+02  0.0000E+00
   2.830p -3.4324E+04  0.0000E+00  1.4104E+04 -1.8508E+05  5.2226E+04  6.7293E+03  0.0000E+00  1.4023E+05  0.0000E+00
   5.535m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.3588E-01

  rolling -3.4574E+04  2.9483E+02 -4.1913E+04  7.6734E+03 -5.2274E+04  8.5634E+02  1.1133E+03  7.1828E+02  0.0000E+00
 averages -3.3934E+04  0.0000E+00  1.2754E+04 -1.8508E+05  5.2274E+04  5.2102E+03  0.0000E+00  1.4035E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  3.5165E-01
 ------------------------------------------------------------------------------------------------------------------------
     2840 -3.4573E+04  2.9651E+02 -4.1953E+04  7.6678E+03 -5.2158E+04  8.3803E+02  1.0702E+03  6.2942E+02  0.0000E+00
   2.840p -3.4116E+04  0.0000E+00  1.3391E+04 -1.8507E+05  5.2158E+04  6.5678E+03  0.0000E+00  1.3974E+05  0.0000E+00
   5.551m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.5049E-01

  rolling -3.4574E+04  2.9557E+02 -4.1931E+04  7.6697E+03 -5.2267E+04  8.6437E+02  1.1046E+03  6.9770E+02  0.0000E+00
 averages -3.3972E+04  0.0000E+00  1.2907E+04 -1.8505E+05  5.2267E+04  5.3713E+03  0.0000E+00  1.4032E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  3.3054E-01
 ------------------------------------------------------------------------------------------------------------------------
     2850 -3.4568E+04  2.9551E+02 -4.1923E+04  7.5858E+03 -5.2137E+04  8.1390E+02  1.1594E+03  6.5528E+02  0.0000E+00
   2.850p -3.4692E+04  0.0000E+00  1.5081E+04 -1.8403E+05  5.2137E+04  7.3783E+03  0.0000E+00  1.3960E+05  0.0000E+00
   5.569m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -6.7923E-02

  rolling -3.4573E+04  2.9534E+02 -4.1924E+04  7.6636E+03 -5.2250E+04  8.7562E+02  1.0987E+03  6.8794E+02  0.0000E+00
 averages -3.4075E+04  0.0000E+00  1.3207E+04 -1.8499E+05  5.2250E+04  5.7231E+03  0.0000E+00  1.4022E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.7340E-01
 ------------------------------------------------------------------------------------------------------------------------
     2860 -3.4565E+04  2.9807E+02 -4.1983E+04  7.5902E+03 -5.2187E+04  8.2653E+02  1.1397E+03  6.4728E+02  0.0000E+00
   2.860p -3.4132E+04  0.0000E+00  1.3538E+04 -1.8410E+05  5.2187E+04  5.4299E+03  0.0000E+00  1.4002E+05  0.0000E+00
   5.588m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.3762E-01

  rolling -3.4573E+04  2.9538E+02 -4.1924E+04  7.6544E+03 -5.2243E+04  8.7642E+02  1.1037E+03  6.8416E+02  0.0000E+00
 averages -3.4110E+04  0.0000E+00  1.3314E+04 -1.8488E+05  5.2243E+04  5.7874E+03  0.0000E+00  1.4017E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.5416E-01
 ------------------------------------------------------------------------------------------------------------------------
     2870 -3.4563E+04  2.9827E+02 -4.1987E+04  7.6053E+03 -5.2144E+04  7.9740E+02  1.0926E+03  6.6142E+02  0.0000E+00
   2.870p -3.4359E+04  0.0000E+00  1.4234E+04 -1.8428E+05  5.2144E+04  6.3247E+03  0.0000E+00  1.4004E+05  0.0000E+00
   5.605m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.1230E-01

  rolling -3.4571E+04  2.9554E+02 -4.1927E+04  7.6480E+03 -5.2233E+04  8.6662E+02  1.1133E+03  6.7853E+02  0.0000E+00
 averages -3.4077E+04  0.0000E+00  1.3229E+04 -1.8482E+05  5.2233E+04  5.6903E+03  0.0000E+00  1.4012E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.7113E-01
 ------------------------------------------------------------------------------------------------------------------------
 ------------------------------------------------------------------------------------------------------------------------

     step     eng_tot    temp_tot     eng_cfg     eng_vdw     eng_cou     eng_bnd     eng_ang     eng_dih     eng_tet
 time          eng_pv    temp_rot     vir_cfg     vir_vdw     vir_cou     vir_bnd     vir_ang     vir_con     vir_tet
 cpu time      volume    temp_shl     eng_shl     vir_shl       alpha        beta       gamma     vir_pmf       press

 ------------------------------------------------------------------------------------------------------------------------
     2880 -3.4561E+04  2.9630E+02 -4.1936E+04  7.6355E+03 -5.2100E+04  7.9518E+02  1.1338E+03  6.0001E+02  0.0000E+00
   2.880p -3.3754E+04  0.0000E+00  1.2328E+04 -1.8465E+05  5.2100E+04  5.0053E+03  0.0000E+00  1.3988E+05  0.0000E+00
   5.622m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  4.4298E-01

  rolling -3.4570E+04  2.9530E+02 -4.1920E+04  7.6439E+03 -5.2219E+04  8.6829E+02  1.1207E+03  6.6614E+02  0.0000E+00
 averages -3.4164E+04  0.0000E+00  1.3480E+04 -1.8477E+05  5.2219E+04  5.9452E+03  0.0000E+00  1.4009E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.2302E-01
 ------------------------------------------------------------------------------------------------------------------------
     2890 -3.4561E+04  2.9311E+02 -4.1856E+04  7.6356E+03 -5.2113E+04  8.9844E+02  1.0735E+03  6.4930E+02  0.0000E+00
   2.890p -3.4160E+04  0.0000E+00  1.3389E+04 -1.8464E+05  5.2113E+04  6.1910E+03  0.0000E+00  1.3973E+05  0.0000E+00
   5.641m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.1989E-01

  rolling -3.4568E+04  2.9476E+02 -4.1905E+04  7.6430E+03 -5.2201E+04  8.6698E+02  1.1276E+03  6.5905E+02  0.0000E+00
 averages -3.4195E+04  0.0000E+00  1.3553E+04 -1.8476E+05  5.2201E+04  6.0896E+03  0.0000E+00  1.4003E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.0476E-01
 ------------------------------------------------------------------------------------------------------------------------
     2900 -3.4565E+04  2.9745E+02 -4.1968E+04  7.6195E+03 -5.2115E+04  7.9293E+02  1.0858E+03  6.4863E+02  0.0000E+00
   2.900p -3.4201E+04  0.0000E+00  1.3716E+04 -1.8440E+05  5.2115E+04  6.2249E+03  0.0000E+00  1.3978E+05  0.0000E+00
   5.658m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.9950E-01

  rolling -3.4567E+04  2.9490E+02 -4.1907E+04  7.6390E+03 -5.2182E+04  8.6298E+02  1.1216E+03  6.5182E+02  0.0000E+00
 averages -3.4162E+04  0.0000E+00  1.3463E+04 -1.8471E+05  5.2182E+04  6.0394E+03  0.0000E+00  1.3995E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.2254E-01
 ------------------------------------------------------------------------------------------------------------------------
     2910 -3.4562E+04  2.9949E+02 -4.2016E+04  7.6319E+03 -5.2169E+04  8.3812E+02  1.0453E+03  6.3813E+02  0.0000E+00
   2.910p -3.3618E+04  0.0000E+00  1.2076E+04 -1.8454E+05  5.2169E+04  4.5698E+03  0.0000E+00  1.3987E+05  0.0000E+00
   5.675m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  5.1825E-01

  rolling -3.4566E+04  2.9524E+02 -4.1914E+04  7.6344E+03 -5.2165E+04  8.5585E+02  1.1135E+03  6.4731E+02  0.0000E+00
 averages -3.4140E+04  0.0000E+00  1.3419E+04 -1.8464E+05  5.2165E+04  5.9978E+03  0.0000E+00  1.3990E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.3374E-01
 ------------------------------------------------------------------------------------------------------------------------
     2920 -3.4559E+04  2.9706E+02 -4.1953E+04  7.6217E+03 -5.2094E+04  7.7513E+02  1.1160E+03  6.2833E+02  0.0000E+00
   2.920p -3.3832E+04  0.0000E+00  1.2605E+04 -1.8443E+05  5.2094E+04  5.0022E+03  0.0000E+00  1.3994E+05  0.0000E+00
   5.694m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  3.9931E-01

  rolling -3.4565E+04  2.9596E+02 -4.1931E+04  7.6279E+03 -5.2153E+04  8.5013E+02  1.1004E+03  6.4419E+02  0.0000E+00
 averages -3.4147E+04  0.0000E+00  1.3480E+04 -1.8455E+05  5.2153E+04  5.9845E+03  0.0000E+00  1.3989E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.2918E-01
 ------------------------------------------------------------------------------------------------------------------------
     2930 -3.4559E+04  2.8520E+02 -4.1657E+04  7.6202E+03 -5.2036E+04  9.1390E+02  1.1470E+03  6.9830E+02  0.0000E+00
   2.930p -3.4241E+04  0.0000E+00  1.3243E+04 -1.8440E+05  5.2036E+04  6.0722E+03  0.0000E+00  1.3954E+05  0.0000E+00
   5.711m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.7452E-01

  rolling -3.4564E+04  2.9570E+02 -4.1923E+04  7.6240E+03 -5.2133E+04  8.4137E+02  1.1025E+03  6.4194E+02  0.0000E+00
 averages -3.4138E+04  0.0000E+00  1.3442E+04 -1.8449E+05  5.2133E+04  5.9604E+03  0.0000E+00  1.3984E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.3370E-01
 ------------------------------------------------------------------------------------------------------------------------
     2940 -3.4556E+04  2.9884E+02 -4.1994E+04  7.5799E+03 -5.2062E+04  8.5570E+02  1.0515E+03  5.8089E+02  0.0000E+00
   2.940p -3.2874E+04  0.0000E+00  9.8307E+03 -1.8386E+05  5.2062E+04  2.0638E+03  0.0000E+00  1.3956E+05  0.0000E+00
   5.728m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  9.2311E-01

  rolling -3.4562E+04  2.9542E+02 -4.1915E+04  7.6166E+03 -5.2119E+04  8.3697E+02  1.1073E+03  6.4322E+02  0.0000E+00
 averages -3.4062E+04  0.0000E+00  1.3204E+04 -1.8439E+05  5.2119E+04  5.6727E+03  0.0000E+00  1.3980E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.7470E-01
 ------------------------------------------------------------------------------------------------------------------------
     2950 -3.4559E+04  2.9570E+02 -4.1919E+04  7.5603E+03 -5.2082E+04  8.4863E+02  1.1903E+03  5.6360E+02  0.0000E+00
   2.950p -3.3985E+04  0.0000E+00  1.2998E+04 -1.8358E+05  5.2082E+04  4.7529E+03  0.0000E+00  1.3974E+05  0.0000E+00
   5.745m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  3.1499E-01

  rolling -3.4561E+04  2.9607E+02 -4.1930E+04  7.6115E+03 -5.2113E+04  8.3096E+02  1.1057E+03  6.3500E+02  0.0000E+00
 averages -3.3929E+04  0.0000E+00  1.2840E+04 -1.8431E+05  5.2113E+04  5.2296E+03  0.0000E+00  1.3981E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  3.4718E-01
 ------------------------------------------------------------------------------------------------------------------------
 ------------------------------------------------------------------------------------------------------------------------

     step     eng_tot    temp_tot     eng_cfg     eng_vdw     eng_cou     eng_bnd     eng_ang     eng_dih     eng_tet
 time          eng_pv    temp_rot     vir_cfg     vir_vdw     vir_cou     vir_bnd     vir_ang     vir_con     vir_tet
 cpu time      volume    temp_shl     eng_shl     vir_shl       alpha        beta       gamma     vir_pmf       press

 ------------------------------------------------------------------------------------------------------------------------
     2960 -3.4556E+04  2.9396E+02 -4.1872E+04  7.5543E+03 -5.2101E+04  8.3730E+02  1.2357E+03  6.0108E+02  0.0000E+00
   2.960p -3.5120E+04  0.0000E+00  1.6325E+04 -1.8350E+05  5.2101E+04  7.8075E+03  0.0000E+00  1.3991E+05  0.0000E+00
   5.765m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.0964E-01

  rolling -3.4560E+04  2.9562E+02 -4.1918E+04  7.6094E+03 -5.2105E+04  8.2795E+02  1.1197E+03  6.3006E+02  0.0000E+00
 averages -3.3966E+04  0.0000E+00  1.2933E+04 -1.8427E+05  5.2105E+04  5.2949E+03  0.0000E+00  1.3980E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  3.2610E-01
 ------------------------------------------------------------------------------------------------------------------------
     2970 -3.4554E+04  2.9834E+02 -4.1980E+04  7.5850E+03 -5.2105E+04  8.3687E+02  1.1037E+03  5.9963E+02  0.0000E+00
   2.970p -3.4487E+04  0.0000E+00  1.4648E+04 -1.8387E+05  5.2105E+04  6.4358E+03  0.0000E+00  1.3998E+05  0.0000E+00
   5.782m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  3.7016E-02

  rolling -3.4560E+04  2.9575E+02 -4.1921E+04  7.6058E+03 -5.2099E+04  8.3147E+02  1.1200E+03  6.2092E+02  0.0000E+00
 averages -3.4016E+04  0.0000E+00  1.3090E+04 -1.8421E+05  5.2099E+04  5.4145E+03  0.0000E+00  1.3979E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.9856E-01
 ------------------------------------------------------------------------------------------------------------------------
     2980 -3.4553E+04  2.9742E+02 -4.1956E+04  7.6293E+03 -5.2152E+04  7.9926E+02  1.1644E+03  6.0298E+02  0.0000E+00
   2.980p -3.3295E+04  0.0000E+00  1.1030E+04 -1.8442E+05  5.2152E+04  3.4491E+03  0.0000E+00  1.3985E+05  0.0000E+00
   5.798m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  6.9067E-01

  rolling -3.4559E+04  2.9621E+02 -4.1931E+04  7.6044E+03 -5.2100E+04  8.2277E+02  1.1199E+03  6.2115E+02  0.0000E+00
 averages -3.3983E+04  0.0000E+00  1.3018E+04 -1.8418E+05  5.2100E+04  5.3043E+03  0.0000E+00  1.3979E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  3.1591E-01
 ------------------------------------------------------------------------------------------------------------------------
     2990 -3.4552E+04  2.9704E+02 -4.1945E+04  7.6609E+03 -5.2169E+04  8.6990E+02  1.1174E+03  5.7536E+02  0.0000E+00
   2.990p -3.3838E+04  0.0000E+00  1.2641E+04 -1.8481E+05  5.2169E+04  5.4313E+03  0.0000E+00  1.3985E+05  0.0000E+00
   5.815m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  3.9245E-01

  rolling -3.4558E+04  2.9646E+02 -4.1937E+04  7.6052E+03 -5.2106E+04  8.3157E+02  1.1168E+03  6.1562E+02  0.0000E+00
 averages -3.3944E+04  0.0000E+00  1.2914E+04 -1.8417E+05  5.2106E+04  5.1727E+03  0.0000E+00  1.3981E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  3.3727E-01
 ------------------------------------------------------------------------------------------------------------------------
     3000 -3.4556E+04  2.9748E+02 -4.1960E+04  7.6884E+03 -5.2189E+04  9.4786E+02  1.0068E+03  5.8626E+02  0.0000E+00
   3.000p -3.4888E+04  0.0000E+00  1.5807E+04 -1.8514E+05  5.2189E+04  8.6294E+03  0.0000E+00  1.4013E+05  0.0000E+00
   5.835m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.8274E-01

  rolling -3.4558E+04  2.9696E+02 -4.1949E+04  7.6098E+03 -5.2112E+04  8.2839E+02  1.1161E+03  6.0954E+02  0.0000E+00
 averages -3.3959E+04  0.0000E+00  1.2987E+04 -1.8422E+05  5.2112E+04  5.2560E+03  0.0000E+00  1.3984E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  3.2847E-01
 ------------------------------------------------------------------------------------------------------------------------
     3010 -3.4557E+04  3.0390E+02 -4.2121E+04  7.6925E+03 -5.2212E+04  7.8844E+02  1.0701E+03  5.4055E+02  0.0000E+00
   3.010p -3.4258E+04  0.0000E+00  1.4230E+04 -1.8518E+05  5.2212E+04  7.3040E+03  0.0000E+00  1.3990E+05  0.0000E+00
   5.857m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.6415E-01

  rolling -3.4557E+04  2.9735E+02 -4.1958E+04  7.6157E+03 -5.2119E+04  8.3162E+02  1.1123E+03  6.0189E+02  0.0000E+00
 averages -3.4030E+04  0.0000E+00  1.3222E+04 -1.8428E+05  5.2119E+04  5.5274E+03  0.0000E+00  1.3985E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.8909E-01
 ------------------------------------------------------------------------------------------------------------------------
     3020 -3.4554E+04  2.9092E+02 -4.1795E+04  7.6709E+03 -5.2216E+04  1.0229E+03  1.1761E+03  5.5210E+02  0.0000E+00
   3.020p -3.4513E+04  0.0000E+00  1.4357E+04 -1.8490E+05  5.2216E+04  6.9965E+03  0.0000E+00  1.4004E+05  0.0000E+00
   5.874m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.2689E-02

  rolling -3.4556E+04  2.9673E+02 -4.1941E+04  7.6225E+03 -5.2125E+04  8.4643E+02  1.1221E+03  5.9220E+02  0.0000E+00
 averages -3.4101E+04  0.0000E+00  1.3405E+04 -1.8435E+05  5.2125E+04  5.7926E+03  0.0000E+00  1.3984E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.4986E-01
 ------------------------------------------------------------------------------------------------------------------------
     3030 -3.4553E+04  2.9714E+02 -4.1948E+04  7.6247E+03 -5.2205E+04  8.6011E+02  1.1853E+03  5.8688E+02  0.0000E+00
   3.030p -3.5251E+04  0.0000E+00  1.6885E+04 -1.8430E+05  5.2205E+04  8.7117E+03  0.0000E+00  1.4027E+05  0.0000E+00
   5.891m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.8315E-01

  rolling -3.4556E+04  2.9759E+02 -4.1962E+04  7.6240E+03 -5.2143E+04  8.4876E+02  1.1233E+03  5.8413E+02  0.0000E+00
 averages -3.4167E+04  0.0000E+00  1.3646E+04 -1.8435E+05  5.2143E+04  5.9535E+03  0.0000E+00  1.3990E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.1354E-01
 ------------------------------------------------------------------------------------------------------------------------
 ------------------------------------------------------------------------------------------------------------------------

     step     eng_tot    temp_tot     eng_cfg     eng_vdw     eng_cou     eng_bnd     eng_ang     eng_dih     eng_tet
 time          eng_pv    temp_rot     vir_cfg     vir_vdw     vir_cou     vir_bnd     vir_ang     vir_con     vir_tet
 cpu time      volume    temp_shl     eng_shl     vir_shl       alpha        beta       gamma     vir_pmf       press

 ------------------------------------------------------------------------------------------------------------------------
     3040 -3.4547E+04  2.8785E+02 -4.1711E+04  7.6359E+03 -5.2116E+04  9.0698E+02  1.2120E+03  6.5011E+02  0.0000E+00
   3.040p -3.5392E+04  0.0000E+00  1.6863E+04 -1.8441E+05  5.2116E+04  9.2399E+03  0.0000E+00  1.3992E+05  0.0000E+00
   5.908m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -4.6371E-01

  rolling -3.4555E+04  2.9762E+02 -4.1963E+04  7.6268E+03 -5.2152E+04  8.5266E+02  1.1286E+03  5.8170E+02  0.0000E+00
 averages -3.4363E+04  0.0000E+00  1.4238E+04 -1.8437E+05  5.2152E+04  6.5080E+03  0.0000E+00  1.3995E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.0561E-01
 ------------------------------------------------------------------------------------------------------------------------
     3050 -3.4543E+04  2.9223E+02 -4.1817E+04  7.6078E+03 -5.2077E+04  8.9315E+02  1.1275E+03  6.3148E+02  0.0000E+00
   3.050p -3.4495E+04  0.0000E+00  1.4400E+04 -1.8405E+05  5.2077E+04  6.6741E+03  0.0000E+00  1.3969E+05  0.0000E+00
   5.927m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.6817E-02

  rolling -3.4554E+04  2.9689E+02 -4.1943E+04  7.6326E+03 -5.2155E+04  8.5468E+02  1.1343E+03  5.9011E+02  0.0000E+00
 averages -3.4520E+04  0.0000E+00  1.4678E+04 -1.8443E+05  5.2155E+04  6.9845E+03  0.0000E+00  1.3997E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.8493E-02
 ------------------------------------------------------------------------------------------------------------------------
     3060 -3.4543E+04  2.9374E+02 -4.1854E+04  7.5819E+03 -5.2067E+04  8.1690E+02  1.2427E+03  5.7095E+02  0.0000E+00
   3.060p -3.4448E+04  0.0000E+00  1.4334E+04 -1.8370E+05  5.2067E+04  6.4686E+03  0.0000E+00  1.3950E+05  0.0000E+00
   5.944m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  5.2594E-02

  rolling -3.4553E+04  2.9715E+02 -4.1948E+04  7.6356E+03 -5.2152E+04  8.5269E+02  1.1244E+03  5.9075E+02  0.0000E+00
 averages -3.4479E+04  0.0000E+00  1.4571E+04 -1.8446E+05  5.2152E+04  6.9305E+03  0.0000E+00  1.3995E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  4.0367E-02
 ------------------------------------------------------------------------------------------------------------------------
     3070 -3.4542E+04  2.9582E+02 -4.1904E+04  7.5941E+03 -5.2100E+04  9.6421E+02  1.0799E+03  5.5708E+02  0.0000E+00
   3.070p -3.4713E+04  0.0000E+00  1.5239E+04 -1.8387E+05  5.2100E+04  7.2889E+03  0.0000E+00  1.3972E+05  0.0000E+00
   5.961m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -9.4035E-02

  rolling -3.4552E+04  2.9716E+02 -4.1948E+04  7.6381E+03 -5.2151E+04  8.5974E+02  1.1179E+03  5.8726E+02  0.0000E+00
 averages -3.4447E+04  0.0000E+00  1.4479E+04 -1.8448E+05  5.2151E+04  6.8736E+03  0.0000E+00  1.3993E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  5.7308E-02
 ------------------------------------------------------------------------------------------------------------------------
     3080 -3.4543E+04  2.9440E+02 -4.1870E+04  7.6049E+03 -5.2084E+04  9.5706E+02  1.0390E+03  6.1280E+02  0.0000E+00
   3.080p -3.5060E+04  0.0000E+00  1.6205E+04 -1.8404E+05  5.2084E+04  8.4597E+03  0.0000E+00  1.3970E+05  0.0000E+00
   5.978m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -2.8364E-01

  rolling -3.4551E+04  2.9707E+02 -4.1944E+04  7.6370E+03 -5.2147E+04  8.7159E+02  1.1086E+03  5.8583E+02  0.0000E+00
 averages -3.4564E+04  0.0000E+00  1.4828E+04 -1.8445E+05  5.2147E+04  7.2172E+03  0.0000E+00  1.3992E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -7.3537E-03
 ------------------------------------------------------------------------------------------------------------------------
     3090 -3.4543E+04  2.9599E+02 -4.1910E+04  7.6061E+03 -5.2068E+04  9.2131E+02  9.7230E+02  6.5875E+02  0.0000E+00
   3.090p -3.3844E+04  0.0000E+00  1.2636E+04 -1.8409E+05  5.2068E+04  5.2172E+03  0.0000E+00  1.3944E+05  0.0000E+00
   5.995m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  3.8379E-01

  rolling -3.4550E+04  2.9731E+02 -4.1950E+04  7.6323E+03 -5.2138E+04  8.7276E+02  1.0944E+03  5.8902E+02  0.0000E+00
 averages -3.4651E+04  0.0000E+00  1.5103E+04 -1.8439E+05  5.2138E+04  7.4717E+03  0.0000E+00  1.3988E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -5.5532E-02
 ------------------------------------------------------------------------------------------------------------------------
     3100 -3.4539E+04  2.9032E+02 -4.1765E+04  7.6101E+03 -5.2019E+04  9.0043E+02  1.1013E+03  6.4214E+02  0.0000E+00
   3.100p -3.3704E+04  0.0000E+00  1.1947E+04 -1.8412E+05  5.2019E+04  4.6237E+03  0.0000E+00  1.3942E+05  0.0000E+00
   6.014m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  4.5817E-01

  rolling -3.4549E+04  2.9655E+02 -4.1929E+04  7.6264E+03 -5.2125E+04  8.7420E+02  1.0974E+03  5.9768E+02  0.0000E+00
 averages -3.4567E+04  0.0000E+00  1.4818E+04 -1.8431E+05  5.2125E+04  7.1867E+03  0.0000E+00  1.3982E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.0299E-02
 ------------------------------------------------------------------------------------------------------------------------
     3110 -3.4538E+04  2.9366E+02 -4.1846E+04  7.5717E+03 -5.2022E+04  8.7764E+02  1.1104E+03  6.1628E+02  0.0000E+00
   3.110p -3.4134E+04  0.0000E+00  1.3406E+04 -1.8360E+05  5.2022E+04  5.2899E+03  0.0000E+00  1.3969E+05  0.0000E+00
   6.031m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.2176E-01

  rolling -3.4547E+04  2.9583E+02 -4.1910E+04  7.6173E+03 -5.2106E+04  8.7492E+02  1.1009E+03  6.0300E+02  0.0000E+00
 averages -3.4492E+04  0.0000E+00  1.4562E+04 -1.8419E+05  5.2106E+04  6.8760E+03  0.0000E+00  1.3977E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.9978E-02
 ------------------------------------------------------------------------------------------------------------------------
 ------------------------------------------------------------------------------------------------------------------------

     step     eng_tot    temp_tot     eng_cfg     eng_vdw     eng_cou     eng_bnd     eng_ang     eng_dih     eng_tet
 time          eng_pv    temp_rot     vir_cfg     vir_vdw     vir_cou     vir_bnd     vir_ang     vir_con     vir_tet
 cpu time      volume    temp_shl     eng_shl     vir_shl       alpha        beta       gamma     vir_pmf       press

 ------------------------------------------------------------------------------------------------------------------------
     3120 -3.4539E+04  2.9928E+02 -4.1987E+04  7.5065E+03 -5.1994E+04  7.7203E+02  1.0485E+03  6.7931E+02  0.0000E+00
   3.120p -3.4436E+04  0.0000E+00  1.4589E+04 -1.8272E+05  5.1994E+04  5.6168E+03  0.0000E+00  1.3970E+05  0.0000E+00
   6.048m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  5.6342E-02

  rolling -3.4545E+04  2.9629E+02 -4.1920E+04  7.6023E+03 -5.2087E+04  8.5678E+02  1.0939E+03  6.1395E+02  0.0000E+00
 averages -3.4480E+04  0.0000E+00  1.4553E+04 -1.8399E+05  5.2087E+04  6.7032E+03  0.0000E+00  1.3976E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  3.5803E-02
 ------------------------------------------------------------------------------------------------------------------------
     3130 -3.4537E+04  2.9571E+02 -4.1897E+04  7.5119E+03 -5.1934E+04  8.1553E+02  1.0652E+03  6.4452E+02  0.0000E+00
   3.130p -3.4354E+04  0.0000E+00  1.4170E+04 -1.8277E+05  5.1934E+04  5.6143E+03  0.0000E+00  1.3939E+05  0.0000E+00
   6.065m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.0068E-01

  rolling -3.4544E+04  2.9623E+02 -4.1917E+04  7.5884E+03 -5.2061E+04  8.5375E+02  1.0790E+03  6.2350E+02  0.0000E+00
 averages -3.4444E+04  0.0000E+00  1.4446E+04 -1.8381E+05  5.2061E+04  6.5087E+03  0.0000E+00  1.3968E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  5.4915E-02
 ------------------------------------------------------------------------------------------------------------------------
     3140 -3.4534E+04  2.9449E+02 -4.1863E+04  7.4988E+03 -5.1950E+04  8.9023E+02  1.0932E+03  6.0460E+02  0.0000E+00
   3.140p -3.5072E+04  0.0000E+00  1.6272E+04 -1.8262E+05  5.1950E+04  7.3545E+03  0.0000E+00  1.3959E+05  0.0000E+00
   6.084m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -2.9526E-01

  rolling -3.4542E+04  2.9640E+02 -4.1919E+04  7.5761E+03 -5.2039E+04  8.4736E+02  1.0730E+03  6.2311E+02  0.0000E+00
 averages -3.4370E+04  0.0000E+00  1.4237E+04 -1.8365E+05  5.2039E+04  6.2177E+03  0.0000E+00  1.3963E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  9.4550E-02
 ------------------------------------------------------------------------------------------------------------------------
     3150 -3.4533E+04  2.9615E+02 -4.1904E+04  7.5115E+03 -5.1920E+04  9.0395E+02  1.0533E+03  5.4753E+02  0.0000E+00
   3.150p -3.4854E+04  0.0000E+00  1.5703E+04 -1.8280E+05  5.1920E+04  6.9185E+03  0.0000E+00  1.3967E+05  0.0000E+00
   6.101m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.7586E-01

  rolling -3.4541E+04  2.9699E+02 -4.1933E+04  7.5642E+03 -5.2024E+04  8.4612E+02  1.0664E+03  6.1483E+02  0.0000E+00
 averages -3.4389E+04  0.0000E+00  1.4329E+04 -1.8349E+05  5.2024E+04  6.1868E+03  0.0000E+00  1.3961E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  8.3173E-02
 ------------------------------------------------------------------------------------------------------------------------
     3160 -3.4533E+04  2.8778E+02 -4.1695E+04  7.5155E+03 -5.1828E+04  9.2493E+02  1.0850E+03  6.0774E+02  0.0000E+00
   3.160p -3.4449E+04  0.0000E+00  1.4073E+04 -1.8288E+05  5.1828E+04  5.8322E+03  0.0000E+00  1.3930E+05  0.0000E+00
   6.120m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  4.6125E-02

  rolling -3.4540E+04  2.9679E+02 -4.1927E+04  7.5565E+03 -5.2004E+04  8.4728E+02  1.0605E+03  6.1262E+02  0.0000E+00
 averages -3.4394E+04  0.0000E+00  1.4336E+04 -1.8339E+05  5.2004E+04  6.1409E+03  0.0000E+00  1.3959E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  8.0092E-02
 ------------------------------------------------------------------------------------------------------------------------
     3170 -3.4533E+04  2.9356E+02 -4.1840E+04  7.4987E+03 -5.1841E+04  9.0517E+02  9.7561E+02  6.2150E+02  0.0000E+00
   3.170p -3.4048E+04  0.0000E+00  1.3156E+04 -1.8267E+05  5.1841E+04  4.7666E+03  0.0000E+00  1.3922E+05  0.0000E+00
   6.138m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.6656E-01

  rolling -3.4539E+04  2.9605E+02 -4.1907E+04  7.5488E+03 -5.1978E+04  8.5008E+02  1.0513E+03  6.2028E+02  0.0000E+00
 averages -3.4367E+04  0.0000E+00  1.4221E+04 -1.8330E+05  5.1978E+04  6.0038E+03  0.0000E+00  1.3954E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  9.4403E-02
 ------------------------------------------------------------------------------------------------------------------------
     3180 -3.4536E+04  2.9667E+02 -4.1920E+04  7.4645E+03 -5.1870E+04  8.0588E+02  1.0897E+03  5.9052E+02  0.0000E+00
   3.180p -3.4434E+04  0.0000E+00  1.4461E+04 -1.8224E+05  5.1870E+04  5.4726E+03  0.0000E+00  1.3936E+05  0.0000E+00
   6.157m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  5.6145E-02

  rolling -3.4538E+04  2.9605E+02 -4.1906E+04  7.5366E+03 -5.1954E+04  8.4269E+02  1.0490E+03  6.1965E+02  0.0000E+00
 averages -3.4289E+04  0.0000E+00  1.3991E+04 -1.8314E+05  5.1954E+04  5.6861E+03  0.0000E+00  1.3949E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.3642E-01
 ------------------------------------------------------------------------------------------------------------------------
     3190 -3.4539E+04  2.9411E+02 -4.1859E+04  7.4615E+03 -5.1821E+04  7.5842E+02  1.1003E+03  6.4155E+02  0.0000E+00
   3.190p -3.3966E+04  0.0000E+00  1.2919E+04 -1.8222E+05  5.1821E+04  4.3031E+03  0.0000E+00  1.3901E+05  0.0000E+00
   6.174m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  3.1497E-01

  rolling -3.4537E+04  2.9547E+02 -4.1891E+04  7.5225E+03 -5.1931E+04  8.3184E+02  1.0649E+03  6.2116E+02  0.0000E+00
 averages -3.4295E+04  0.0000E+00  1.3983E+04 -1.8296E+05  5.1931E+04  5.5514E+03  0.0000E+00  1.3946E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.3265E-01
 ------------------------------------------------------------------------------------------------------------------------
 ------------------------------------------------------------------------------------------------------------------------

     step     eng_tot    temp_tot     eng_cfg     eng_vdw     eng_cou     eng_bnd     eng_ang     eng_dih     eng_tet
 time          eng_pv    temp_rot     vir_cfg     vir_vdw     vir_cou     vir_bnd     vir_ang     vir_con     vir_tet
 cpu time      volume    temp_shl     eng_shl     vir_shl       alpha        beta       gamma     vir_pmf       press

 ------------------------------------------------------------------------------------------------------------------------
     3200 -3.4539E+04  2.9512E+02 -4.1884E+04  7.4910E+03 -5.1890E+04  7.9788E+02  1.0538E+03  6.6310E+02  0.0000E+00
   3.200p -3.3785E+04  0.0000E+00  1.2428E+04 -1.8261E+05  5.1890E+04  3.7879E+03  0.0000E+00  1.3936E+05  0.0000E+00
   6.191m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  4.1401E-01

  rolling -3.4537E+04  2.9561E+02 -4.1894E+04  7.5091E+03 -5.1912E+04  8.2753E+02  1.0624E+03  6.1871E+02  0.0000E+00
 averages -3.4307E+04  0.0000E+00  1.4025E+04 -1.8279E+05  5.1912E+04  5.4677E+03  0.0000E+00  1.3943E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.2617E-01
 ------------------------------------------------------------------------------------------------------------------------
     3210 -3.4533E+04  2.9307E+02 -4.1827E+04  7.5700E+03 -5.1904E+04  7.5139E+02  1.1088E+03  6.4675E+02  0.0000E+00
   3.210p -3.4053E+04  0.0000E+00  1.3148E+04 -1.8362E+05  5.1904E+04  5.4174E+03  0.0000E+00  1.3945E+05  0.0000E+00
   6.208m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.6361E-01

  rolling -3.4536E+04  2.9538E+02 -4.1887E+04  7.5020E+03 -5.1900E+04  8.2012E+02  1.0669E+03  6.2370E+02  0.0000E+00
 averages -3.4331E+04  0.0000E+00  1.4090E+04 -1.8270E+05  5.1900E+04  5.4629E+03  0.0000E+00  1.3943E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.1229E-01
 ------------------------------------------------------------------------------------------------------------------------
     3220 -3.4529E+04  2.9454E+02 -4.1859E+04  7.5904E+03 -5.1973E+04  8.4438E+02  9.8344E+02  6.9582E+02  0.0000E+00
   3.220p -3.3843E+04  0.0000E+00  1.2605E+04 -1.8389E+05  5.1973E+04  4.8268E+03  0.0000E+00  1.3969E+05  0.0000E+00
   6.227m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  3.7625E-01

  rolling -3.4535E+04  2.9445E+02 -4.1863E+04  7.5079E+03 -5.1893E+04  8.3008E+02  1.0646E+03  6.2707E+02  0.0000E+00
 averages -3.4315E+04  0.0000E+00  1.3996E+04 -1.8278E+05  5.1893E+04  5.4761E+03  0.0000E+00  1.3941E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.2087E-01
 ------------------------------------------------------------------------------------------------------------------------
     3230 -3.4526E+04  2.9207E+02 -4.1795E+04  7.5478E+03 -5.1826E+04  8.6482E+02  9.5849E+02  6.6046E+02  0.0000E+00
   3.230p -3.3533E+04  0.0000E+00  1.1562E+04 -1.8334E+05  5.1826E+04  3.9704E+03  0.0000E+00  1.3911E+05  0.0000E+00
   6.244m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  5.4465E-01

  rolling -3.4534E+04  2.9435E+02 -4.1860E+04  7.5138E+03 -5.1886E+04  8.2795E+02  1.0583E+03  6.2670E+02  0.0000E+00
 averages -3.4224E+04  0.0000E+00  1.3723E+04 -1.8287E+05  5.1886E+04  5.3117E+03  0.0000E+00  1.3940E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.7003E-01
 ------------------------------------------------------------------------------------------------------------------------
     3240 -3.4533E+04  2.9551E+02 -4.1888E+04  7.5451E+03 -5.1877E+04  6.9946E+02  1.0187E+03  7.2539E+02  0.0000E+00
   3.240p -3.3619E+04  0.0000E+00  1.1969E+04 -1.8334E+05  5.1877E+04  4.0936E+03  0.0000E+00  1.3933E+05  0.0000E+00
   6.263m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  5.0158E-01

  rolling -3.4533E+04  2.9379E+02 -4.1845E+04  7.5178E+03 -5.1878E+04  8.2385E+02  1.0548E+03  6.3605E+02  0.0000E+00
 averages -3.4124E+04  0.0000E+00  1.3399E+04 -1.8293E+05  5.1878E+04  5.0946E+03  0.0000E+00  1.3936E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.2420E-01
 ------------------------------------------------------------------------------------------------------------------------
     3250 -3.4530E+04  2.9878E+02 -4.1966E+04  7.5113E+03 -5.1849E+04  8.1301E+02  9.7501E+02  5.8375E+02  0.0000E+00
   3.250p -3.3572E+04  0.0000E+00  1.1997E+04 -1.8287E+05  5.1849E+04  3.6330E+03  0.0000E+00  1.3939E+05  0.0000E+00
   6.280m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  5.2613E-01

  rolling -3.4533E+04  2.9373E+02 -4.1843E+04  7.5206E+03 -5.1869E+04  8.1549E+02  1.0452E+03  6.4404E+02  0.0000E+00
 averages -3.3975E+04  0.0000E+00  1.2948E+04 -1.8298E+05  5.1869E+04  4.7328E+03  0.0000E+00  1.3933E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  3.0618E-01
 ------------------------------------------------------------------------------------------------------------------------
     3260 -3.4531E+04  2.9117E+02 -4.1778E+04  7.4954E+03 -5.1900E+04  8.6456E+02  1.1388E+03  6.2323E+02  0.0000E+00
   3.260p -3.3732E+04  0.0000E+00  1.2097E+04 -1.8263E+05  5.1900E+04  3.7170E+03  0.0000E+00  1.3911E+05  0.0000E+00
   6.300m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  4.3864E-01

  rolling -3.4532E+04  2.9404E+02 -4.1851E+04  7.5195E+03 -5.1870E+04  8.1151E+02  1.0432E+03  6.4563E+02  0.0000E+00
 averages -3.3894E+04  0.0000E+00  1.2723E+04 -1.8297E+05  5.1870E+04  4.5090E+03  0.0000E+00  1.3931E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  3.5019E-01
 ------------------------------------------------------------------------------------------------------------------------
     3270 -3.4527E+04  2.9547E+02 -4.1881E+04  7.4763E+03 -5.1844E+04  8.1521E+02  1.0112E+03  6.6041E+02  0.0000E+00
   3.270p -3.3995E+04  0.0000E+00  1.3111E+04 -1.8235E+05  5.1844E+04  4.5547E+03  0.0000E+00  1.3906E+05  0.0000E+00
   6.316m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.9213E-01

  rolling -3.4532E+04  2.9431E+02 -4.1857E+04  7.5165E+03 -5.1874E+04  8.0666E+02  1.0473E+03  6.4716E+02  0.0000E+00
 averages -3.3855E+04  0.0000E+00  1.2619E+04 -1.8293E+05  5.1874E+04  4.3757E+03  0.0000E+00  1.3930E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  3.7167E-01
 ------------------------------------------------------------------------------------------------------------------------
 ------------------------------------------------------------------------------------------------------------------------

     step     eng_tot    temp_tot     eng_cfg     eng_vdw     eng_cou     eng_bnd     eng_ang     eng_dih     eng_tet
 time          eng_pv    temp_rot     vir_cfg     vir_vdw     vir_cou     vir_bnd     vir_ang     vir_con     vir_tet
 cpu time      volume    temp_shl     eng_shl     vir_shl       alpha        beta       gamma     vir_pmf       press

 ------------------------------------------------------------------------------------------------------------------------
     3280 -3.4528E+04  2.9472E+02 -4.1863E+04  7.5005E+03 -5.1829E+04  8.6984E+02  9.1541E+02  6.8074E+02  0.0000E+00
   3.280p -3.4293E+04  0.0000E+00  1.3966E+04 -1.8261E+05  5.1829E+04  5.5382E+03  0.0000E+00  1.3921E+05  0.0000E+00
   6.333m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.2900E-01

  rolling -3.4531E+04  2.9426E+02 -4.1855E+04  7.5174E+03 -5.1873E+04  8.0489E+02  1.0406E+03  6.5455E+02  0.0000E+00
 averages -3.3858E+04  0.0000E+00  1.2628E+04 -1.8293E+05  5.1873E+04  4.4111E+03  0.0000E+00  1.3928E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  3.6964E-01
 ------------------------------------------------------------------------------------------------------------------------
     3290 -3.4526E+04  2.9402E+02 -4.1844E+04  7.4983E+03 -5.1755E+04  7.5648E+02  9.9650E+02  6.5973E+02  0.0000E+00
   3.290p -3.4179E+04  0.0000E+00  1.3594E+04 -1.8253E+05  5.1755E+04  5.4450E+03  0.0000E+00  1.3893E+05  0.0000E+00
   6.350m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.9060E-01

  rolling -3.4530E+04  2.9412E+02 -4.1851E+04  7.5215E+03 -5.1866E+04  8.0686E+02  1.0279E+03  6.5961E+02  0.0000E+00
 averages -3.3837E+04  0.0000E+00  1.2560E+04 -1.8297E+05  5.1866E+04  4.4164E+03  0.0000E+00  1.3925E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  3.8065E-01
 ------------------------------------------------------------------------------------------------------------------------
     3300 -3.4531E+04  2.9608E+02 -4.1900E+04  7.5048E+03 -5.1818E+04  8.2950E+02  9.9279E+02  5.9051E+02  0.0000E+00
   3.300p -3.4672E+04  0.0000E+00  1.5161E+04 -1.8258E+05  5.1818E+04  6.6777E+03  0.0000E+00  1.3925E+05  0.0000E+00
   6.369m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -7.7314E-02

  rolling -3.4529E+04  2.9399E+02 -4.1847E+04  7.5241E+03 -5.1860E+04  8.0897E+02  1.0228E+03  6.5781E+02  0.0000E+00
 averages -3.3920E+04  0.0000E+00  1.2808E+04 -1.8299E+05  5.1860E+04  4.6852E+03  0.0000E+00  1.3925E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  3.3422E-01
 ------------------------------------------------------------------------------------------------------------------------
     3310 -3.4520E+04  2.9696E+02 -4.1911E+04  7.4604E+03 -5.1813E+04  7.7183E+02  1.0745E+03  5.9479E+02  0.0000E+00
   3.310p -3.4894E+04  0.0000E+00  1.5904E+04 -1.8199E+05  5.1813E+04  6.9581E+03  0.0000E+00  1.3912E+05  0.0000E+00
   6.386m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -2.0522E-01

  rolling -3.4529E+04  2.9441E+02 -4.1856E+04  7.5195E+03 -5.1852E+04  8.1461E+02  1.0116E+03  6.5023E+02  0.0000E+00
 averages -3.3993E+04  0.0000E+00  1.3048E+04 -1.8291E+05  5.1852E+04  4.8810E+03  0.0000E+00  1.3922E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.9405E-01
 ------------------------------------------------------------------------------------------------------------------------
     3320 -3.4519E+04  3.0043E+02 -4.1997E+04  7.4235E+03 -5.1806E+04  7.7157E+02  1.0036E+03  6.1051E+02  0.0000E+00
   3.320p -3.4617E+04  0.0000E+00  1.5247E+04 -1.8147E+05  5.1806E+04  5.8441E+03  0.0000E+00  1.3907E+05  0.0000E+00
   6.403m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -5.3564E-02

  rolling -3.4528E+04  2.9510E+02 -4.1872E+04  7.5039E+03 -5.1839E+04  8.1160E+02  1.0107E+03  6.4064E+02  0.0000E+00
 averages -3.4075E+04  0.0000E+00  1.3331E+04 -1.8268E+05  5.1839E+04  4.9995E+03  0.0000E+00  1.3917E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.4848E-01
 ------------------------------------------------------------------------------------------------------------------------
     3330 -3.4518E+04  2.9340E+02 -4.1820E+04  7.4499E+03 -5.1776E+04  7.7400E+02  1.0948E+03  6.3680E+02  0.0000E+00
   3.330p -3.4896E+04  0.0000E+00  1.5741E+04 -1.8179E+05  5.1776E+04  6.9076E+03  0.0000E+00  1.3885E+05  0.0000E+00
   6.420m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -2.0789E-01

  rolling -3.4527E+04  2.9482E+02 -4.1864E+04  7.4913E+03 -5.1828E+04  8.1223E+02  1.0210E+03  6.3895E+02  0.0000E+00
 averages -3.4198E+04  0.0000E+00  1.3690E+04 -1.8249E+05  5.1828E+04  5.2280E+03  0.0000E+00  1.3912E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.8041E-01
 ------------------------------------------------------------------------------------------------------------------------
     3340 -3.4519E+04  2.9322E+02 -4.1817E+04  7.4168E+03 -5.1758E+04  9.0229E+02  1.0156E+03  6.0600E+02  0.0000E+00
   3.340p -3.5240E+04  0.0000E+00  1.6758E+04 -1.8136E+05  5.1758E+04  7.3565E+03  0.0000E+00  1.3900E+05  0.0000E+00
   6.439m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.9561E-01

  rolling -3.4526E+04  2.9520E+02 -4.1873E+04  7.4796E+03 -5.1820E+04  8.1375E+02  1.0252E+03  6.2916E+02  0.0000E+00
 averages -3.4344E+04  0.0000E+00  1.4148E+04 -1.8231E+05  5.1820E+04  5.5420E+03  0.0000E+00  1.3910E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  9.9927E-02
 ------------------------------------------------------------------------------------------------------------------------
     3350 -3.4521E+04  2.9578E+02 -4.1883E+04  7.4184E+03 -5.1781E+04  8.0811E+02  1.0555E+03  6.1563E+02  0.0000E+00
   3.350p -3.5092E+04  0.0000E+00  1.6435E+04 -1.8140E+05  5.1781E+04  6.9359E+03  0.0000E+00  1.3912E+05  0.0000E+00
   6.456m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.1308E-01

  rolling -3.4524E+04  2.9487E+02 -4.1863E+04  7.4676E+03 -5.1811E+04  8.1928E+02  1.0363E+03  6.2472E+02  0.0000E+00
 averages -3.4491E+04  0.0000E+00  1.4578E+04 -1.8212E+05  5.1811E+04  5.8367E+03  0.0000E+00  1.3905E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.8397E-02
 ------------------------------------------------------------------------------------------------------------------------
 ------------------------------------------------------------------------------------------------------------------------

     step     eng_tot    temp_tot     eng_cfg     eng_vdw     eng_cou     eng_bnd     eng_ang     eng_dih     eng_tet
 time          eng_pv    temp_rot     vir_cfg     vir_vdw     vir_cou     vir_bnd     vir_ang     vir_con     vir_tet
 cpu time      volume    temp_shl     eng_shl     vir_shl       alpha        beta       gamma     vir_pmf       press

 ------------------------------------------------------------------------------------------------------------------------
     3360 -3.4518E+04  2.9155E+02 -4.1775E+04  7.4429E+03 -5.1786E+04  7.7935E+02  1.1835E+03  6.0525E+02  0.0000E+00
   3.360p -3.5104E+04  0.0000E+00  1.6270E+04 -1.8173E+05  5.1786E+04  7.0252E+03  0.0000E+00  1.3919E+05  0.0000E+00
   6.473m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.2159E-01

  rolling -3.4523E+04  2.9441E+02 -4.1851E+04  7.4603E+03 -5.1802E+04  8.2547E+02  1.0380E+03  6.2769E+02  0.0000E+00
 averages -3.4664E+04  0.0000E+00  1.5077E+04 -1.8201E+05  5.1802E+04  6.2292E+03  0.0000E+00  1.3905E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -7.7200E-02
 ------------------------------------------------------------------------------------------------------------------------
     3370 -3.4512E+04  2.9740E+02 -4.1914E+04  7.4434E+03 -5.1775E+04  7.1577E+02  1.1398E+03  5.6151E+02  0.0000E+00
   3.370p -3.4131E+04  0.0000E+00  1.3661E+04 -1.8177E+05  5.1775E+04  4.2419E+03  0.0000E+00  1.3942E+05  0.0000E+00
   6.493m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.0913E-01

  rolling -3.4522E+04  2.9472E+02 -4.1857E+04  7.4567E+03 -5.1793E+04  8.1501E+02  1.0424E+03  6.2141E+02  0.0000E+00
 averages -3.4733E+04  0.0000E+00  1.5305E+04 -1.8194E+05  5.1793E+04  6.3601E+03  0.0000E+00  1.3909E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.1612E-01
 ------------------------------------------------------------------------------------------------------------------------
     3380 -3.4512E+04  2.9390E+02 -4.1827E+04  7.4755E+03 -5.1771E+04  7.9970E+02  1.0368E+03  6.3238E+02  0.0000E+00
   3.380p -3.3883E+04  0.0000E+00  1.2745E+04 -1.8222E+05  5.1771E+04  4.0442E+03  0.0000E+00  1.3915E+05  0.0000E+00
   6.509m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  3.4494E-01

  rolling -3.4520E+04  2.9484E+02 -4.1859E+04  7.4535E+03 -5.1786E+04  8.0580E+02  1.0538E+03  6.1410E+02  0.0000E+00
 averages -3.4708E+04  0.0000E+00  1.5241E+04 -1.8189E+05  5.1786E+04  6.2382E+03  0.0000E+00  1.3911E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.0318E-01
 ------------------------------------------------------------------------------------------------------------------------
     3390 -3.4514E+04  2.9300E+02 -4.1807E+04  7.5498E+03 -5.1771E+04  8.8101E+02  8.8463E+02  6.4860E+02  0.0000E+00
   3.390p -3.3712E+04  0.0000E+00  1.2177E+04 -1.8320E+05  5.1771E+04  4.5284E+03  0.0000E+00  1.3908E+05  0.0000E+00
   6.529m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  4.4058E-01

  rolling -3.4519E+04  2.9517E+02 -4.1866E+04  7.4549E+03 -5.1785E+04  8.0090E+02  1.0520E+03  6.1159E+02  0.0000E+00
 averages -3.4644E+04  0.0000E+00  1.5068E+04 -1.8190E+05  5.1785E+04  6.0763E+03  0.0000E+00  1.3911E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -6.8521E-02
 ------------------------------------------------------------------------------------------------------------------------
     3400 -3.4515E+04  2.9244E+02 -4.1794E+04  7.5494E+03 -5.1791E+04  7.8152E+02  1.0152E+03  6.5130E+02  0.0000E+00
   3.400p -3.4675E+04  0.0000E+00  1.5036E+04 -1.8320E+05  5.1791E+04  7.4919E+03  0.0000E+00  1.3895E+05  0.0000E+00
   6.546m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -8.7564E-02

  rolling -3.4518E+04  2.9514E+02 -4.1863E+04  7.4610E+03 -5.1783E+04  7.9804E+02  1.0469E+03  6.1404E+02  0.0000E+00
 averages -3.4610E+04  0.0000E+00  1.4968E+04 -1.8199E+05  5.1783E+04  6.0759E+03  0.0000E+00  1.3909E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -5.0662E-02
 ------------------------------------------------------------------------------------------------------------------------
     3410 -3.4513E+04  2.9722E+02 -4.1911E+04  7.5196E+03 -5.1815E+04  8.1580E+02  9.3683E+02  6.3216E+02  0.0000E+00
   3.410p -3.4396E+04  0.0000E+00  1.4443E+04 -1.8283E+05  5.1815E+04  6.1767E+03  0.0000E+00  1.3928E+05  0.0000E+00
   6.565m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  6.4444E-02

  rolling -3.4517E+04  2.9530E+02 -4.1866E+04  7.4651E+03 -5.1783E+04  7.9316E+02  1.0406E+03  6.1787E+02  0.0000E+00
 averages -3.4587E+04  0.0000E+00  1.4911E+04 -1.8205E+05  5.1783E+04  6.0732E+03  0.0000E+00  1.3910E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.8688E-02
 ------------------------------------------------------------------------------------------------------------------------
     3420 -3.4512E+04  2.9864E+02 -4.1945E+04  7.4980E+03 -5.1769E+04  7.0481E+02  9.4148E+02  6.7988E+02  0.0000E+00
   3.420p -3.4307E+04  0.0000E+00  1.4252E+04 -1.8255E+05  5.1769E+04  5.7610E+03  0.0000E+00  1.3927E+05  0.0000E+00
   6.582m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.1222E-01

  rolling -3.4516E+04  2.9499E+02 -4.1858E+04  7.4720E+03 -5.1780E+04  7.9095E+02  1.0323E+03  6.2715E+02  0.0000E+00
 averages -3.4541E+04  0.0000E+00  1.4758E+04 -1.8214E+05  5.1780E+04  6.0154E+03  0.0000E+00  1.3911E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.3585E-02
 ------------------------------------------------------------------------------------------------------------------------
     3430 -3.4514E+04  2.9973E+02 -4.1973E+04  7.5166E+03 -5.1799E+04  7.4334E+02  9.8937E+02  5.7578E+02  0.0000E+00
   3.430p -3.4315E+04  0.0000E+00  1.4324E+04 -1.8279E+05  5.1799E+04  5.8637E+03  0.0000E+00  1.3945E+05  0.0000E+00
   6.599m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.0901E-01

  rolling -3.4515E+04  2.9528E+02 -4.1864E+04  7.4791E+03 -5.1780E+04  7.8424E+02  1.0270E+03  6.2503E+02  0.0000E+00
 averages -3.4499E+04  0.0000E+00  1.4648E+04 -1.8225E+05  5.1780E+04  5.9687E+03  0.0000E+00  1.3915E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  9.2201E-03
 ------------------------------------------------------------------------------------------------------------------------
 ------------------------------------------------------------------------------------------------------------------------

     step     eng_tot    temp_tot     eng_cfg     eng_vdw     eng_cou     eng_bnd     eng_ang     eng_dih     eng_tet
 time          eng_pv    temp_rot     vir_cfg     vir_vdw     vir_cou     vir_bnd     vir_ang     vir_con     vir_tet
 cpu time      volume    temp_shl     eng_shl     vir_shl       alpha        beta       gamma     vir_pmf       press

 ------------------------------------------------------------------------------------------------------------------------
     3440 -3.4512E+04  2.9312E+02 -4.1808E+04  7.5620E+03 -5.1803E+04  7.9547E+02  1.0628E+03  5.7526E+02  0.0000E+00
   3.440p -3.4004E+04  0.0000E+00  1.3067E+04 -1.8340E+05  5.1803E+04  5.5424E+03  0.0000E+00  1.3912E+05  0.0000E+00
   6.616m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.7878E-01

  rolling -3.4515E+04  2.9538E+02 -4.1866E+04  7.4901E+03 -5.1784E+04  7.8455E+02  1.0229E+03  6.1963E+02  0.0000E+00
 averages -3.4405E+04  0.0000E+00  1.4376E+04 -1.8241E+05  5.1784E+04  5.8129E+03  0.0000E+00  1.3919E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  5.9897E-02
 ------------------------------------------------------------------------------------------------------------------------
     3450 -3.4510E+04  2.9240E+02 -4.1787E+04  7.5635E+03 -5.1839E+04  8.3025E+02  1.0462E+03  6.1124E+02  0.0000E+00
   3.450p -3.3856E+04  0.0000E+00  1.2595E+04 -1.8345E+05  5.1839E+04  5.1418E+03  0.0000E+00  1.3906E+05  0.0000E+00
   6.635m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  3.5867E-01

  rolling -3.4514E+04  2.9519E+02 -4.1861E+04  7.5058E+03 -5.1788E+04  7.8618E+02  1.0167E+03  6.1927E+02  0.0000E+00
 averages -3.4303E+04  0.0000E+00  1.4061E+04 -1.8262E+05  5.1788E+04  5.6838E+03  0.0000E+00  1.3921E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.1585E-01
 ------------------------------------------------------------------------------------------------------------------------
     3460 -3.4507E+04  2.9553E+02 -4.1863E+04  7.5721E+03 -5.1857E+04  8.1138E+02  1.0134E+03  5.9737E+02  0.0000E+00
   3.460p -3.4025E+04  0.0000E+00  1.3264E+04 -1.8357E+05  5.1857E+04  5.8883E+03  0.0000E+00  1.3909E+05  0.0000E+00
   6.652m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.6472E-01

  rolling -3.4513E+04  2.9522E+02 -4.1860E+04  7.5194E+03 -5.1796E+04  7.8698E+02  1.0106E+03  6.1891E+02  0.0000E+00
 averages -3.4159E+04  0.0000E+00  1.3636E+04 -1.8282E+05  5.1796E+04  5.4616E+03  0.0000E+00  1.3920E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.9381E-01
 ------------------------------------------------------------------------------------------------------------------------
     3470 -3.4514E+04  2.9652E+02 -4.1894E+04  7.5975E+03 -5.1809E+04  7.8368E+02  9.5522E+02  5.7867E+02  0.0000E+00
   3.470p -3.4584E+04  0.0000E+00  1.4968E+04 -1.8392E+05  5.1809E+04  7.8040E+03  0.0000E+00  1.3928E+05  0.0000E+00
   6.669m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.8081E-02

  rolling -3.4512E+04  2.9511E+02 -4.1857E+04  7.5336E+03 -5.1801E+04  7.9045E+02  1.0016E+03  6.1878E+02  0.0000E+00
 averages -3.4154E+04  0.0000E+00  1.3616E+04 -1.8302E+05  5.1801E+04  5.6624E+03  0.0000E+00  1.3917E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.9642E-01
 ------------------------------------------------------------------------------------------------------------------------
     3480 -3.4514E+04  2.9618E+02 -4.1886E+04  7.5808E+03 -5.1788E+04  6.9520E+02  1.0557E+03  5.7076E+02  0.0000E+00
   3.480p -3.3813E+04  0.0000E+00  1.2641E+04 -1.8371E+05  5.1788E+04  5.5431E+03  0.0000E+00  1.3902E+05  0.0000E+00
   6.685m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  3.8472E-01

  rolling -3.4512E+04  2.9485E+02 -4.1851E+04  7.5473E+03 -5.1804E+04  7.9595E+02  9.9332E+02  6.1645E+02  0.0000E+00
 averages -3.4183E+04  0.0000E+00  1.3689E+04 -1.8321E+05  5.1804E+04  5.9375E+03  0.0000E+00  1.3916E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.8083E-01
 ------------------------------------------------------------------------------------------------------------------------
     3490 -3.4512E+04  2.9412E+02 -4.1832E+04  7.5584E+03 -5.1832E+04  8.0659E+02  1.0399E+03  5.9466E+02  0.0000E+00
   3.490p -3.3890E+04  0.0000E+00  1.2776E+04 -1.8343E+05  5.1832E+04  5.1005E+03  0.0000E+00  1.3927E+05  0.0000E+00
   6.704m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  3.4121E-01

  rolling -3.4512E+04  2.9510E+02 -4.1857E+04  7.5521E+03 -5.1807E+04  7.9455E+02  9.9325E+02  6.0977E+02  0.0000E+00
 averages -3.4213E+04  0.0000E+00  1.3792E+04 -1.8328E+05  5.1807E+04  6.0776E+03  0.0000E+00  1.3919E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.6432E-01
 ------------------------------------------------------------------------------------------------------------------------
     3500 -3.4511E+04  2.9317E+02 -4.1807E+04  7.5682E+03 -5.1781E+04  8.0643E+02  9.8593E+02  6.1317E+02  0.0000E+00
   3.500p -3.3566E+04  0.0000E+00  1.1758E+04 -1.8353E+05  5.1781E+04  4.5840E+03  0.0000E+00  1.3893E+05  0.0000E+00
   6.721m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  5.1876E-01

  rolling -3.4512E+04  2.9541E+02 -4.1864E+04  7.5521E+03 -5.1810E+04  7.9249E+02  9.9679E+02  6.0436E+02  0.0000E+00
 averages -3.4152E+04  0.0000E+00  1.3624E+04 -1.8329E+05  5.1810E+04  5.9067E+03  0.0000E+00  1.3920E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.9782E-01
 ------------------------------------------------------------------------------------------------------------------------
     3510 -3.4513E+04  2.9580E+02 -4.1875E+04  7.5426E+03 -5.1811E+04  8.3397E+02  9.7023E+02  5.8915E+02  0.0000E+00
   3.510p -3.3803E+04  0.0000E+00  1.2595E+04 -1.8321E+05  5.1811E+04  4.6674E+03  0.0000E+00  1.3932E+05  0.0000E+00
   6.741m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  3.8970E-01

  rolling -3.4512E+04  2.9495E+02 -4.1853E+04  7.5554E+03 -5.1808E+04  7.8912E+02  1.0095E+03  6.0142E+02  0.0000E+00
 averages -3.4063E+04  0.0000E+00  1.3336E+04 -1.8335E+05  5.1808E+04  5.6909E+03  0.0000E+00  1.3918E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.4631E-01
 ------------------------------------------------------------------------------------------------------------------------
 ------------------------------------------------------------------------------------------------------------------------

     step     eng_tot    temp_tot     eng_cfg     eng_vdw     eng_cou     eng_bnd     eng_ang     eng_dih     eng_tet
 time          eng_pv    temp_rot     vir_cfg     vir_vdw     vir_cou     vir_bnd     vir_ang     vir_con     vir_tet
 cpu time      volume    temp_shl     eng_shl     vir_shl       alpha        beta       gamma     vir_pmf       press

 ------------------------------------------------------------------------------------------------------------------------
     3520 -3.4521E+04  2.9667E+02 -4.1905E+04  7.5575E+03 -5.1800E+04  7.8255E+02  9.5931E+02  5.9603E+02  0.0000E+00
   3.520p -3.3545E+04  0.0000E+00  1.1841E+04 -1.8342E+05  5.1800E+04  4.2974E+03  0.0000E+00  1.3917E+05  0.0000E+00
   6.758m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  5.3550E-01

  rolling -3.4512E+04  2.9513E+02 -4.1858E+04  7.5591E+03 -5.1811E+04  7.9059E+02  1.0098E+03  5.9330E+02  0.0000E+00
 averages -3.3986E+04  0.0000E+00  1.3111E+04 -1.8340E+05  5.1811E+04  5.5119E+03  0.0000E+00  1.3919E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.8912E-01
 ------------------------------------------------------------------------------------------------------------------------
     3530 -3.4515E+04  2.9635E+02 -4.1891E+04  7.5838E+03 -5.1803E+04  7.5586E+02  9.6966E+02  6.0302E+02  0.0000E+00
   3.530p -3.4225E+04  0.0000E+00  1.3881E+04 -1.8377E+05  5.1803E+04  6.5889E+03  0.0000E+00  1.3926E+05  0.0000E+00
   6.777m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.5932E-01

  rolling -3.4513E+04  2.9511E+02 -4.1858E+04  7.5662E+03 -5.1813E+04  7.9592E+02  1.0026E+03  5.9043E+02  0.0000E+00
 averages -3.3949E+04  0.0000E+00  1.2998E+04 -1.8351E+05  5.1813E+04  5.4992E+03  0.0000E+00  1.3919E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  3.0960E-01
 ------------------------------------------------------------------------------------------------------------------------
     3540 -3.4513E+04  2.9445E+02 -4.1842E+04  7.5623E+03 -5.1790E+04  8.1751E+02  9.2743E+02  6.4122E+02  0.0000E+00
   3.540p -3.3825E+04  0.0000E+00  1.2591E+04 -1.8346E+05  5.1790E+04  5.1638E+03  0.0000E+00  1.3910E+05  0.0000E+00
   6.796m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  3.7797E-01

  rolling -3.4513E+04  2.9510E+02 -4.1858E+04  7.5692E+03 -5.1811E+04  7.9299E+02  9.9350E+02  5.9739E+02  0.0000E+00
 averages -3.3937E+04  0.0000E+00  1.2961E+04 -1.8355E+05  5.1811E+04  5.5234E+03  0.0000E+00  1.3918E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  3.1629E-01
 ------------------------------------------------------------------------------------------------------------------------
     3550 -3.4509E+04  2.9536E+02 -4.1860E+04  7.5881E+03 -5.1844E+04  7.9602E+02  9.5816E+02  6.4128E+02  0.0000E+00
   3.550p -3.3653E+04  0.0000E+00  1.2134E+04 -1.8375E+05  5.1844E+04  4.8277E+03  0.0000E+00  1.3922E+05  0.0000E+00
   6.813m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  4.6997E-01

  rolling -3.4513E+04  2.9510E+02 -4.1858E+04  7.5699E+03 -5.1812E+04  7.9299E+02  9.8992E+02  6.0208E+02  0.0000E+00
 averages -3.3912E+04  0.0000E+00  1.2885E+04 -1.8356E+05  5.1812E+04  5.4652E+03  0.0000E+00  1.3917E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  3.3012E-01
 ------------------------------------------------------------------------------------------------------------------------
     3560 -3.4506E+04  2.9191E+02 -4.1771E+04  7.5504E+03 -5.1739E+04  7.5413E+02  1.0376E+03  6.2566E+02  0.0000E+00
   3.560p -3.3573E+04  0.0000E+00  1.1733E+04 -1.8319E+05  5.1739E+04  4.1956E+03  0.0000E+00  1.3899E+05  0.0000E+00
   6.830m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  5.1180E-01

  rolling -3.4513E+04  2.9490E+02 -4.1852E+04  7.5695E+03 -5.1804E+04  7.8778E+02  9.9101E+02  6.0366E+02  0.0000E+00
 averages -3.3893E+04  0.0000E+00  1.2821E+04 -1.8355E+05  5.1804E+04  5.4049E+03  0.0000E+00  1.3916E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  3.4009E-01
 ------------------------------------------------------------------------------------------------------------------------
     3570 -3.4508E+04  2.9251E+02 -4.1788E+04  7.5278E+03 -5.1736E+04  7.7546E+02  1.0067E+03  6.3785E+02  0.0000E+00
   3.570p -3.3820E+04  0.0000E+00  1.2498E+04 -1.8284E+05  5.1736E+04  4.7076E+03  0.0000E+00  1.3890E+05  0.0000E+00
   6.849m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  3.7741E-01

  rolling -3.4512E+04  2.9462E+02 -4.1845E+04  7.5648E+03 -5.1794E+04  7.8627E+02  9.9016E+02  6.0821E+02  0.0000E+00
 averages -3.3807E+04  0.0000E+00  1.2550E+04 -1.8348E+05  5.1794E+04  5.0980E+03  0.0000E+00  1.3914E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  3.8705E-01
 ------------------------------------------------------------------------------------------------------------------------
     3580 -3.4510E+04  2.9365E+02 -4.1819E+04  7.5087E+03 -5.1721E+04  7.6929E+02  9.4879E+02  6.7513E+02  0.0000E+00
   3.580p -3.4441E+04  0.0000E+00  1.4409E+04 -1.8256E+05  5.1721E+04  6.1840E+03  0.0000E+00  1.3907E+05  0.0000E+00
   6.866m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  3.8115E-02

  rolling -3.4512E+04  2.9437E+02 -4.1838E+04  7.5573E+03 -5.1789E+04  7.8505E+02  9.8977E+02  6.1832E+02  0.0000E+00
 averages -3.3807E+04  0.0000E+00  1.2539E+04 -1.8336E+05  5.1789E+04  4.9965E+03  0.0000E+00  1.3911E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  3.8677E-01
 ------------------------------------------------------------------------------------------------------------------------
     3590 -3.4507E+04  2.9349E+02 -4.1811E+04  7.4547E+03 -5.1643E+04  7.5374E+02  9.6690E+02  6.5592E+02  0.0000E+00
   3.590p -3.3690E+04  0.0000E+00  1.2159E+04 -1.8182E+05  5.1643E+04  3.6214E+03  0.0000E+00  1.3872E+05  0.0000E+00
   6.883m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  4.4832E-01

  rolling -3.4511E+04  2.9382E+02 -4.1824E+04  7.5489E+03 -5.1776E+04  7.8801E+02  9.9014E+02  6.2513E+02  0.0000E+00
 averages -3.3831E+04  0.0000E+00  1.2585E+04 -1.8323E+05  5.1776E+04  4.9707E+03  0.0000E+00  1.3907E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  3.7338E-01
 ------------------------------------------------------------------------------------------------------------------------
 ------------------------------------------------------------------------------------------------------------------------

     step     eng_tot    temp_tot     eng_cfg     eng_vdw     eng_cou     eng_bnd     eng_ang     eng_dih     eng_tet
 time          eng_pv    temp_rot     vir_cfg     vir_vdw     vir_cou     vir_bnd     vir_ang     vir_con     vir_tet
 cpu time      volume    temp_shl     eng_shl     vir_shl       alpha        beta       gamma     vir_pmf       press

 ------------------------------------------------------------------------------------------------------------------------
     3600 -3.4503E+04  2.9191E+02 -4.1769E+04  7.4366E+03 -5.1651E+04  7.4693E+02  1.0111E+03  6.8761E+02  0.0000E+00
   3.600p -3.3836E+04  0.0000E+00  1.2529E+04 -1.8154E+05  5.1651E+04  3.5444E+03  0.0000E+00  1.3887E+05  0.0000E+00
   6.903m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  3.6617E-01

  rolling -3.4510E+04  2.9358E+02 -4.1817E+04  7.5370E+03 -5.1759E+04  7.8381E+02  9.8791E+02  6.3301E+02  0.0000E+00
 averages -3.3833E+04  0.0000E+00  1.2583E+04 -1.8305E+05  5.1759E+04  4.8326E+03  0.0000E+00  1.3904E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  3.7159E-01
 ------------------------------------------------------------------------------------------------------------------------
     3610 -3.4500E+04  2.9576E+02 -4.1861E+04  7.4146E+03 -5.1621E+04  7.2288E+02  1.0059E+03  6.1710E+02  0.0000E+00
   3.610p -3.4390E+04  0.0000E+00  1.4393E+04 -1.8120E+05  5.1621E+04  5.1435E+03  0.0000E+00  1.3883E+05  0.0000E+00
   6.919m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  6.0295E-02

  rolling -3.4509E+04  2.9372E+02 -4.1820E+04  7.5234E+03 -5.1744E+04  7.8344E+02  9.7892E+02  6.3874E+02  0.0000E+00
 averages -3.3885E+04  0.0000E+00  1.2747E+04 -1.8284E+05  5.1744E+04  4.8087E+03  0.0000E+00  1.3903E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  3.4286E-01
 ------------------------------------------------------------------------------------------------------------------------
     3620 -3.4496E+04  2.9426E+02 -4.1820E+04  7.3802E+03 -5.1536E+04  7.4063E+02  9.8598E+02  6.0873E+02  0.0000E+00
   3.620p -3.4967E+04  0.0000E+00  1.6061E+04 -1.8072E+05  5.1536E+04  6.6530E+03  0.0000E+00  1.3859E+05  0.0000E+00
   6.936m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -2.5854E-01

  rolling -3.4507E+04  2.9352E+02 -4.1813E+04  7.5091E+03 -5.1720E+04  7.7801E+02  9.8076E+02  6.3981E+02  0.0000E+00
 averages -3.3998E+04  0.0000E+00  1.3083E+04 -1.8261E+05  5.1720E+04  4.9988E+03  0.0000E+00  1.3898E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.7946E-01
 ------------------------------------------------------------------------------------------------------------------------
     3630 -3.4493E+04  2.9468E+02 -4.1828E+04  7.3570E+03 -5.1511E+04  7.8070E+02  9.2564E+02  6.2036E+02  0.0000E+00
   3.630p -3.4059E+04  0.0000E+00  1.3365E+04 -1.8041E+05  5.1511E+04  4.1108E+03  0.0000E+00  1.3815E+05  0.0000E+00
   6.956m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.3843E-01

  rolling -3.4505E+04  2.9324E+02 -4.1803E+04  7.4878E+03 -5.1691E+04  7.7495E+02  9.8260E+02  6.4248E+02  0.0000E+00
 averages -3.4063E+04  0.0000E+00  1.3271E+04 -1.8230E+05  5.1691E+04  5.0009E+03  0.0000E+00  1.3888E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.4255E-01
 ------------------------------------------------------------------------------------------------------------------------
     3640 -3.4492E+04  3.0114E+02 -4.1987E+04  7.3714E+03 -5.1580E+04  6.8032E+02  9.7807E+02  5.6287E+02  0.0000E+00
   3.640p -3.3420E+04  0.0000E+00  1.1774E+04 -1.8059E+05  5.1580E+04  1.8776E+03  0.0000E+00  1.3891E+05  0.0000E+00
   6.973m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  5.8848E-01

  rolling -3.4503E+04  2.9345E+02 -4.1806E+04  7.4666E+03 -5.1668E+04  7.7963E+02  9.7871E+02  6.3673E+02  0.0000E+00
 averages -3.4016E+04  0.0000E+00  1.3147E+04 -1.8198E+05  5.1668E+04  4.6406E+03  0.0000E+00  1.3882E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.6713E-01
 ------------------------------------------------------------------------------------------------------------------------
     3650 -3.4496E+04  2.9828E+02 -4.1920E+04  7.4062E+03 -5.1572E+04  6.6205E+02  1.0462E+03  5.3766E+02  0.0000E+00
   3.650p -3.3517E+04  0.0000E+00  1.1911E+04 -1.8107E+05  5.1572E+04  2.7041E+03  0.0000E+00  1.3870E+05  0.0000E+00
   6.992m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  5.3730E-01

  rolling -3.4501E+04  2.9347E+02 -4.1805E+04  7.4492E+03 -5.1643E+04  7.6910E+02  9.9146E+02  6.2802E+02  0.0000E+00
 averages -3.4015E+04  0.0000E+00  1.3151E+04 -1.8172E+05  5.1643E+04  4.4425E+03  0.0000E+00  1.3878E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.6666E-01
 ------------------------------------------------------------------------------------------------------------------------
     3660 -3.4496E+04  2.9157E+02 -4.1753E+04  7.4198E+03 -5.1558E+04  8.1638E+02  9.7576E+02  5.9306E+02  0.0000E+00
   3.660p -3.4086E+04  0.0000E+00  1.3282E+04 -1.8127E+05  5.1558E+04  4.3712E+03  0.0000E+00  1.3862E+05  0.0000E+00
   7.009m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.2547E-01

  rolling -3.4500E+04  2.9358E+02 -4.1807E+04  7.4346E+03 -5.1620E+04  7.6903E+02  9.8983E+02  6.2038E+02  0.0000E+00
 averages -3.4006E+04  0.0000E+00  1.3134E+04 -1.8150E+05  5.1620E+04  4.2881E+03  0.0000E+00  1.3873E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.7083E-01
 ------------------------------------------------------------------------------------------------------------------------
     3670 -3.4490E+04  2.9082E+02 -4.1728E+04  7.4368E+03 -5.1547E+04  7.6002E+02  1.0113E+03  6.1078E+02  0.0000E+00
   3.670p -3.4990E+04  0.0000E+00  1.5976E+04 -1.8151E+05  5.1547E+04  7.3852E+03  0.0000E+00  1.3855E+05  0.0000E+00
   7.026m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -2.7433E-01

  rolling -3.4498E+04  2.9322E+02 -4.1796E+04  7.4235E+03 -5.1602E+04  7.7203E+02  9.9121E+02  6.1927E+02  0.0000E+00
 averages -3.4126E+04  0.0000E+00  1.3480E+04 -1.8134E+05  5.1602E+04  4.5261E+03  0.0000E+00  1.3869E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.0426E-01
 ------------------------------------------------------------------------------------------------------------------------
 ------------------------------------------------------------------------------------------------------------------------

     step     eng_tot    temp_tot     eng_cfg     eng_vdw     eng_cou     eng_bnd     eng_ang     eng_dih     eng_tet
 time          eng_pv    temp_rot     vir_cfg     vir_vdw     vir_cou     vir_bnd     vir_ang     vir_con     vir_tet
 cpu time      volume    temp_shl     eng_shl     vir_shl       alpha        beta       gamma     vir_pmf       press

 ------------------------------------------------------------------------------------------------------------------------
     3680 -3.4488E+04  2.9828E+02 -4.1912E+04  7.4762E+03 -5.1622E+04  7.0633E+02  9.3404E+02  5.9393E+02  0.0000E+00
   3.680p -3.4204E+04  0.0000E+00  1.3997E+04 -1.8201E+05  5.1622E+04  5.5660E+03  0.0000E+00  1.3882E+05  0.0000E+00
   7.043m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.5568E-01

  rolling -3.4496E+04  2.9349E+02 -4.1801E+04  7.4173E+03 -5.1587E+04  7.6587E+02  9.8948E+02  6.1377E+02  0.0000E+00
 averages -3.4161E+04  0.0000E+00  1.3604E+04 -1.8124E+05  5.1587E+04  4.5860E+03  0.0000E+00  1.3868E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.8401E-01
 ------------------------------------------------------------------------------------------------------------------------
     3690 -3.4490E+04  2.9504E+02 -4.1833E+04  7.5005E+03 -5.1608E+04  7.4185E+02  9.4443E+02  5.8763E+02  0.0000E+00
   3.690p -3.4267E+04  0.0000E+00  1.4019E+04 -1.8233E+05  5.1608E+04  6.2326E+03  0.0000E+00  1.3851E+05  0.0000E+00
   7.063m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.2224E-01

  rolling -3.4494E+04  2.9397E+02 -4.1811E+04  7.4186E+03 -5.1582E+04  7.6479E+02  9.8080E+02  6.0691E+02  0.0000E+00
 averages -3.4178E+04  0.0000E+00  1.3684E+04 -1.8125E+05  5.1582E+04  4.6892E+03  0.0000E+00  1.3866E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.7379E-01
 ------------------------------------------------------------------------------------------------------------------------
     3700 -3.4491E+04  2.9758E+02 -4.1898E+04  7.4568E+03 -5.1571E+04  7.4842E+02  9.5669E+02  5.1119E+02  0.0000E+00
   3.700p -3.4332E+04  0.0000E+00  1.4336E+04 -1.8174E+05  5.1571E+04  5.9736E+03  0.0000E+00  1.3853E+05  0.0000E+00
   7.080m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  8.7281E-02

  rolling -3.4493E+04  2.9412E+02 -4.1813E+04  7.4220E+03 -5.1577E+04  7.6743E+02  9.8072E+02  5.9357E+02  0.0000E+00
 averages -3.4245E+04  0.0000E+00  1.3896E+04 -1.8129E+05  5.1577E+04  4.9697E+03  0.0000E+00  1.3864E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.3618E-01
 ------------------------------------------------------------------------------------------------------------------------
     3710 -3.4488E+04  2.9561E+02 -4.1845E+04  7.4179E+03 -5.1506E+04  7.8007E+02  9.1127E+02  5.5222E+02  0.0000E+00
   3.710p -3.5009E+04  0.0000E+00  1.6278E+04 -1.8117E+05  5.1506E+04  7.6007E+03  0.0000E+00  1.3834E+05  0.0000E+00
   7.097m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -2.8611E-01

  rolling -3.4491E+04  2.9407E+02 -4.1810E+04  7.4227E+03 -5.1566E+04  7.7052E+02  9.8116E+02  5.8110E+02  0.0000E+00
 averages -3.4301E+04  0.0000E+00  1.4068E+04 -1.8129E+05  5.1566E+04  5.2309E+03  0.0000E+00  1.3856E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.0434E-01
 ------------------------------------------------------------------------------------------------------------------------
     3720 -3.4490E+04  2.9523E+02 -4.1838E+04  7.3611E+03 -5.1518E+04  8.5124E+02  8.8346E+02  5.8389E+02  0.0000E+00
   3.720p -3.4584E+04  0.0000E+00  1.4977E+04 -1.8039E+05  5.1518E+04  5.3274E+03  0.0000E+00  1.3853E+05  0.0000E+00
   7.114m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -5.1322E-02

  rolling -3.4490E+04  2.9391E+02 -4.1805E+04  7.4217E+03 -5.1558E+04  7.7361E+02  9.8028E+02  5.7765E+02  0.0000E+00
 averages -3.4303E+04  0.0000E+00  1.4069E+04 -1.8127E+05  5.1558E+04  5.2656E+03  0.0000E+00  1.3852E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.0267E-01
 ------------------------------------------------------------------------------------------------------------------------
     3730 -3.4490E+04  2.9576E+02 -4.1851E+04  7.3495E+03 -5.1559E+04  7.1806E+02  1.0777E+03  5.6322E+02  0.0000E+00
   3.730p -3.4613E+04  0.0000E+00  1.5091E+04 -1.8023E+05  5.1559E+04  5.1528E+03  0.0000E+00  1.3861E+05  0.0000E+00
   7.131m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -6.7436E-02

  rolling -3.4490E+04  2.9414E+02 -4.1811E+04  7.4205E+03 -5.1562E+04  7.7647E+02  9.8135E+02  5.7309E+02  0.0000E+00
 averages -3.4293E+04  0.0000E+00  1.4053E+04 -1.8125E+05  5.1562E+04  5.1905E+03  0.0000E+00  1.3855E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.0781E-01
 ------------------------------------------------------------------------------------------------------------------------
     3740 -3.4492E+04  2.9203E+02 -4.1760E+04  7.3307E+03 -5.1479E+04  7.4108E+02  1.0512E+03  5.9574E+02  0.0000E+00
   3.740p -3.4910E+04  0.0000E+00  1.5792E+04 -1.8001E+05  5.1479E+04  6.0301E+03  0.0000E+00  1.3830E+05  0.0000E+00
   7.150m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -2.2961E-01

  rolling -3.4490E+04  2.9374E+02 -4.1801E+04  7.4187E+03 -5.1559E+04  7.7208E+02  9.9461E+02  5.7313E+02  0.0000E+00
 averages -3.4419E+04  0.0000E+00  1.4411E+04 -1.8122E+05  5.1559E+04  5.5229E+03  0.0000E+00  1.3854E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  3.8517E-02
 ------------------------------------------------------------------------------------------------------------------------
     3750 -3.4493E+04  2.9792E+02 -4.1908E+04  7.3251E+03 -5.1454E+04  7.1930E+02  8.9422E+02  6.0804E+02  0.0000E+00
   3.750p -3.4757E+04  0.0000E+00  1.5622E+04 -1.7999E+05  5.1454E+04  5.9641E+03  0.0000E+00  1.3819E+05  0.0000E+00
   7.167m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.4503E-01

  rolling -3.4490E+04  2.9363E+02 -4.1798E+04  7.4107E+03 -5.1547E+04  7.8020E+02  9.8018E+02  5.7796E+02  0.0000E+00
 averages -3.4547E+04  0.0000E+00  1.4790E+04 -1.8111E+05  5.1547E+04  5.8633E+03  0.0000E+00  1.3849E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.1761E-02
 ------------------------------------------------------------------------------------------------------------------------
 ------------------------------------------------------------------------------------------------------------------------

     step     eng_tot    temp_tot     eng_cfg     eng_vdw     eng_cou     eng_bnd     eng_ang     eng_dih     eng_tet
 time          eng_pv    temp_rot     vir_cfg     vir_vdw     vir_cou     vir_bnd     vir_ang     vir_con     vir_tet
 cpu time      volume    temp_shl     eng_shl     vir_shl       alpha        beta       gamma     vir_pmf       press

 ------------------------------------------------------------------------------------------------------------------------
     3760 -3.4489E+04  2.9513E+02 -4.1835E+04  7.3720E+03 -5.1466E+04  7.4046E+02  8.7517E+02  6.4354E+02  0.0000E+00
   3.760p -3.4091E+04  0.0000E+00  1.3494E+04 -1.8059E+05  5.1466E+04  4.5207E+03  0.0000E+00  1.3810E+05  0.0000E+00
   7.184m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.1899E-01

  rolling -3.4489E+04  2.9352E+02 -4.1795E+04  7.4046E+03 -5.1537E+04  7.7971E+02  9.7232E+02  5.8555E+02  0.0000E+00
 averages -3.4645E+04  0.0000E+00  1.5080E+04 -1.8103E+05  5.1537E+04  6.1084E+03  0.0000E+00  1.3846E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -8.5751E-02
 ------------------------------------------------------------------------------------------------------------------------
     3770 -3.4489E+04  2.9737E+02 -4.1891E+04  7.3680E+03 -5.1516E+04  7.5108E+02  9.0872E+02  5.9772E+02  0.0000E+00
   3.770p -3.3946E+04  0.0000E+00  1.3173E+04 -1.8055E+05  5.1516E+04  3.8207E+03  0.0000E+00  1.3838E+05  0.0000E+00
   7.201m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.9821E-01

  rolling -3.4489E+04  2.9424E+02 -4.1812E+04  7.3983E+03 -5.1532E+04  7.7629E+02  9.5822E+02  5.8660E+02  0.0000E+00
 averages -3.4558E+04  0.0000E+00  1.4855E+04 -1.8094E+05  5.1532E+04  5.8320E+03  0.0000E+00  1.3843E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.8209E-02
 ------------------------------------------------------------------------------------------------------------------------
     3780 -3.4490E+04  2.9358E+02 -4.1797E+04  7.4002E+03 -5.1508E+04  7.1623E+02  1.0468E+03  5.4814E+02  0.0000E+00
   3.780p -3.4186E+04  0.0000E+00  1.3701E+04 -1.8094E+05  5.1508E+04  4.8206E+03  0.0000E+00  1.3832E+05  0.0000E+00
   7.218m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.6702E-01

  rolling -3.4489E+04  2.9443E+02 -4.1817E+04  7.3917E+03 -5.1525E+04  7.8066E+02  9.5307E+02  5.8218E+02  0.0000E+00
 averages -3.4515E+04  0.0000E+00  1.4734E+04 -1.8084E+05  5.1525E+04  5.6505E+03  0.0000E+00  1.3840E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.4248E-02
 ------------------------------------------------------------------------------------------------------------------------
     3790 -3.4486E+04  2.8794E+02 -4.1653E+04  7.3988E+03 -5.1404E+04  8.4103E+02  9.8309E+02  5.2846E+02  0.0000E+00
   3.790p -3.3679E+04  0.0000E+00  1.1911E+04 -1.8091E+05  5.1404E+04  3.5435E+03  0.0000E+00  1.3788E+05  0.0000E+00
   7.235m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  4.4315E-01

  rolling -3.4489E+04  2.9380E+02 -4.1802E+04  7.3828E+03 -5.1507E+04  7.7948E+02  9.6650E+02  5.7688E+02  0.0000E+00
 averages -3.4477E+04  0.0000E+00  1.4590E+04 -1.8072E+05  5.1507E+04  5.4621E+03  0.0000E+00  1.3834E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  6.4617E-03
 ------------------------------------------------------------------------------------------------------------------------
     3800 -3.4484E+04  2.9486E+02 -4.1822E+04  7.3151E+03 -5.1450E+04  7.6934E+02  9.6774E+02  5.7586E+02  0.0000E+00
   3.800p -3.4952E+04  0.0000E+00  1.6083E+04 -1.7981E+05  5.1450E+04  6.0844E+03  0.0000E+00  1.3835E+05  0.0000E+00
   7.255m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -2.5709E-01

  rolling -3.4489E+04  2.9372E+02 -4.1799E+04  7.3702E+03 -5.1491E+04  7.7780E+02  9.6609E+02  5.7766E+02  0.0000E+00
 averages -3.4465E+04  0.0000E+00  1.4551E+04 -1.8055E+05  5.1491E+04  5.3067E+03  0.0000E+00  1.3830E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.2849E-02
 ------------------------------------------------------------------------------------------------------------------------
     3810 -3.4488E+04  2.9489E+02 -4.1828E+04  7.2496E+03 -5.1383E+04  8.0867E+02  8.9032E+02  6.0693E+02  0.0000E+00
   3.810p -3.5417E+04  0.0000E+00  1.7466E+04 -1.7890E+05  5.1383E+04  6.7555E+03  0.0000E+00  1.3823E+05  0.0000E+00
   7.272m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -5.1002E-01

  rolling -3.4489E+04  2.9383E+02 -4.1802E+04  7.3546E+03 -5.1480E+04  7.7641E+02  9.6340E+02  5.8383E+02  0.0000E+00
 averages -3.4523E+04  0.0000E+00  1.4731E+04 -1.8033E+05  5.1480E+04  5.2849E+03  0.0000E+00  1.3830E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.9052E-02
 ------------------------------------------------------------------------------------------------------------------------
     3820 -3.4490E+04  2.9309E+02 -4.1785E+04  7.2460E+03 -5.1331E+04  7.9261E+02  9.0368E+02  6.0456E+02  0.0000E+00
   3.820p -3.4565E+04  0.0000E+00  1.4816E+04 -1.7879E+05  5.1331E+04  4.2952E+03  0.0000E+00  1.3798E+05  0.0000E+00
   7.289m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -4.1518E-02

  rolling -3.4489E+04  2.9384E+02 -4.1802E+04  7.3401E+03 -5.1464E+04  7.7306E+02  9.5985E+02  5.8903E+02  0.0000E+00
 averages -3.4538E+04  0.0000E+00  1.4775E+04 -1.8014E+05  5.1464E+04  5.1798E+03  0.0000E+00  1.3827E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -2.7094E-02
 ------------------------------------------------------------------------------------------------------------------------
     3830 -3.4487E+04  2.9369E+02 -4.1797E+04  7.2439E+03 -5.1308E+04  6.8017E+02  1.0024E+03  5.8500E+02  0.0000E+00
   3.830p -3.3943E+04  0.0000E+00  1.2986E+04 -1.7873E+05  5.1308E+04  2.5636E+03  0.0000E+00  1.3785E+05  0.0000E+00
   7.306m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.9884E-01

  rolling -3.4489E+04  2.9345E+02 -4.1792E+04  7.3295E+03 -5.1442E+04  7.6704E+02  9.6400E+02  5.8929E+02  0.0000E+00
 averages -3.4504E+04  0.0000E+00  1.4652E+04 -1.7999E+05  5.1442E+04  4.9975E+03  0.0000E+00  1.3820E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -8.2106E-03
 ------------------------------------------------------------------------------------------------------------------------
 ------------------------------------------------------------------------------------------------------------------------

     step     eng_tot    temp_tot     eng_cfg     eng_vdw     eng_cou     eng_bnd     eng_ang     eng_dih     eng_tet
 time          eng_pv    temp_rot     vir_cfg     vir_vdw     vir_cou     vir_bnd     vir_ang     vir_con     vir_tet
 cpu time      volume    temp_shl     eng_shl     vir_shl       alpha        beta       gamma     vir_pmf       press

 ------------------------------------------------------------------------------------------------------------------------
     3840 -3.4492E+04  2.9098E+02 -4.1734E+04  7.2556E+03 -5.1371E+04  7.7547E+02  9.9585E+02  6.1055E+02  0.0000E+00
   3.840p -3.5033E+04  0.0000E+00  1.6109E+04 -1.7888E+05  5.1371E+04  5.7069E+03  0.0000E+00  1.3791E+05  0.0000E+00
   7.323m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -2.9720E-01

  rolling -3.4489E+04  2.9354E+02 -4.1794E+04  7.3201E+03 -5.1423E+04  7.6525E+02  9.5210E+02  5.9108E+02  0.0000E+00
 averages -3.4459E+04  0.0000E+00  1.4522E+04 -1.7985E+05  5.1423E+04  4.8151E+03  0.0000E+00  1.3814E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.6308E-02
 ------------------------------------------------------------------------------------------------------------------------
     3850 -3.4487E+04  2.9452E+02 -4.1817E+04  7.2854E+03 -5.1364E+04  7.5476E+02  9.5874E+02  5.4778E+02  0.0000E+00
   3.850p -3.4974E+04  0.0000E+00  1.6120E+04 -1.7927E+05  5.1364E+04  6.1344E+03  0.0000E+00  1.3789E+05  0.0000E+00
   7.340m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -2.6705E-01

  rolling -3.4489E+04  2.9379E+02 -4.1801E+04  7.3152E+03 -5.1415E+04  7.6049E+02  9.4876E+02  5.8966E+02  0.0000E+00
 averages -3.4477E+04  0.0000E+00  1.4591E+04 -1.7977E+05  5.1415E+04  4.8339E+03  0.0000E+00  1.3811E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  6.1618E-03
 ------------------------------------------------------------------------------------------------------------------------
     3860 -3.4487E+04  2.9304E+02 -4.1780E+04  7.2720E+03 -5.1406E+04  7.2385E+02  9.9875E+02  6.3123E+02  0.0000E+00
   3.860p -3.4673E+04  0.0000E+00  1.5145E+04 -1.7910E+05  5.1406E+04  4.7876E+03  0.0000E+00  1.3805E+05  0.0000E+00
   7.356m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.0222E-01

  rolling -3.4488E+04  2.9380E+02 -4.1801E+04  7.3081E+03 -5.1407E+04  7.5722E+02  9.5626E+02  5.8464E+02  0.0000E+00
 averages -3.4493E+04  0.0000E+00  1.4639E+04 -1.7966E+05  5.1407E+04  4.8020E+03  0.0000E+00  1.3809E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -2.5775E-03
 ------------------------------------------------------------------------------------------------------------------------
     3870 -3.4488E+04  2.9679E+02 -4.1874E+04  7.2551E+03 -5.1366E+04  7.2960E+02  9.3853E+02  5.6862E+02  0.0000E+00
   3.870p -3.4887E+04  0.0000E+00  1.5972E+04 -1.7886E+05  5.1366E+04  5.5007E+03  0.0000E+00  1.3797E+05  0.0000E+00
   7.373m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -2.1920E-01

  rolling -3.4488E+04  2.9357E+02 -4.1795E+04  7.2970E+03 -5.1397E+04  7.5542E+02  9.6678E+02  5.8305E+02  0.0000E+00
 averages -3.4584E+04  0.0000E+00  1.4900E+04 -1.7949E+05  5.1397E+04  4.9287E+03  0.0000E+00  1.3807E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -5.2487E-02
 ------------------------------------------------------------------------------------------------------------------------
     3880 -3.4486E+04  2.9482E+02 -4.1824E+04  7.2635E+03 -5.1402E+04  7.7921E+02  9.6101E+02  5.7431E+02  0.0000E+00
   3.880p -3.5636E+04  0.0000E+00  1.8125E+04 -1.7900E+05  5.1402E+04  7.8143E+03  0.0000E+00  1.3791E+05  0.0000E+00
   7.390m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -6.3126E-01

  rolling -3.4488E+04  2.9346E+02 -4.1792E+04  7.2843E+03 -5.1382E+04  7.5875E+02  9.6520E+02  5.8231E+02  0.0000E+00
 averages -3.4701E+04  0.0000E+00  1.5246E+04 -1.7931E+05  5.1382E+04  5.1649E+03  0.0000E+00  1.3801E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.1682E-01
 ------------------------------------------------------------------------------------------------------------------------
     3890 -3.4483E+04  2.9676E+02 -4.1869E+04  7.2772E+03 -5.1400E+04  7.8812E+02  8.9179E+02  5.7366E+02  0.0000E+00
   3.890p -3.4557E+04  0.0000E+00  1.4993E+04 -1.7919E+05  5.1400E+04  4.9661E+03  0.0000E+00  1.3781E+05  0.0000E+00
   7.407m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -4.0496E-02

  rolling -3.4487E+04  2.9426E+02 -4.1811E+04  7.2707E+03 -5.1378E+04  7.5686E+02  9.5337E+02  5.8610E+02  0.0000E+00
 averages -3.4826E+04  0.0000E+00  1.5662E+04 -1.7912E+05  5.1378E+04  5.4077E+03  0.0000E+00  1.3799E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.8565E-01
 ------------------------------------------------------------------------------------------------------------------------
     3900 -3.4481E+04  2.9760E+02 -4.1888E+04  7.3309E+03 -5.1455E+04  7.5492E+02  9.6315E+02  5.1861E+02  0.0000E+00
   3.900p -3.4084E+04  0.0000E+00  1.3624E+04 -1.7990E+05  5.1455E+04  3.9924E+03  0.0000E+00  1.3807E+05  0.0000E+00
   7.424m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.1779E-01

  rolling -3.4487E+04  2.9463E+02 -4.1820E+04  7.2657E+03 -5.1378E+04  7.5877E+02  9.4897E+02  5.8417E+02  0.0000E+00
 averages -3.4817E+04  0.0000E+00  1.5656E+04 -1.7904E+05  5.1378E+04  5.3458E+03  0.0000E+00  1.3797E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.8117E-01
 ------------------------------------------------------------------------------------------------------------------------
     3910 -3.4482E+04  2.9832E+02 -4.1907E+04  7.3994E+03 -5.1444E+04  7.8914E+02  8.4066E+02  5.0807E+02  0.0000E+00
   3.910p -3.4477E+04  0.0000E+00  1.4836E+04 -1.8082E+05  5.1444E+04  5.8795E+03  0.0000E+00  1.3833E+05  0.0000E+00
   7.440m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.4968E-03

  rolling -3.4486E+04  2.9497E+02 -4.1828E+04  7.2753E+03 -5.1381E+04  7.5771E+02  9.4444E+02  5.7614E+02  0.0000E+00
 averages -3.4719E+04  0.0000E+00  1.5381E+04 -1.7916E+05  5.1381E+04  5.1794E+03  0.0000E+00  1.3798E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.2777E-01
 ------------------------------------------------------------------------------------------------------------------------
 ------------------------------------------------------------------------------------------------------------------------

     step     eng_tot    temp_tot     eng_cfg     eng_vdw     eng_cou     eng_bnd     eng_ang     eng_dih     eng_tet
 time          eng_pv    temp_rot     vir_cfg     vir_vdw     vir_cou     vir_bnd     vir_ang     vir_con     vir_tet
 cpu time      volume    temp_shl     eng_shl     vir_shl       alpha        beta       gamma     vir_pmf       press

 ------------------------------------------------------------------------------------------------------------------------
     3920 -3.4481E+04  2.9592E+02 -4.1846E+04  7.4138E+03 -5.1413E+04  7.6039E+02  8.7490E+02  5.1824E+02  0.0000E+00
   3.920p -3.4331E+04  0.0000E+00  1.4282E+04 -1.8102E+05  5.1413E+04  5.8279E+03  0.0000E+00  1.3806E+05  0.0000E+00
   7.460m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  8.1934E-02

  rolling -3.4486E+04  2.9526E+02 -4.1834E+04  7.2921E+03 -5.1389E+04  7.5860E+02  9.3976E+02  5.6443E+02  0.0000E+00
 averages -3.4664E+04  0.0000E+00  1.5233E+04 -1.7938E+05  5.1389E+04  5.2284E+03  0.0000E+00  1.3799E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -9.8081E-02
 ------------------------------------------------------------------------------------------------------------------------
     3930 -3.4478E+04  2.9906E+02 -4.1921E+04  7.4190E+03 -5.1482E+04  6.5187E+02  9.1983E+02  5.6996E+02  0.0000E+00
   3.930p -3.4043E+04  0.0000E+00  1.3581E+04 -1.8108E+05  5.1482E+04  4.9320E+03  0.0000E+00  1.3825E+05  0.0000E+00
   7.477m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.3900E-01

  rolling -3.4485E+04  2.9580E+02 -4.1847E+04  7.3088E+03 -5.1402E+04  7.5890E+02  9.2546E+02  5.6132E+02  0.0000E+00
 averages -3.4669E+04  0.0000E+00  1.5276E+04 -1.7960E+05  5.1402E+04  5.4589E+03  0.0000E+00  1.3801E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.0100E-01
 ------------------------------------------------------------------------------------------------------------------------
     3940 -3.4478E+04  2.9342E+02 -4.1781E+04  7.3984E+03 -5.1448E+04  8.0719E+02  9.2102E+02  5.4057E+02  0.0000E+00
   3.940p -3.3640E+04  0.0000E+00  1.2094E+04 -1.8082E+05  5.1448E+04  3.3682E+03  0.0000E+00  1.3810E+05  0.0000E+00
   7.494m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  4.5962E-01

  rolling -3.4484E+04  2.9605E+02 -4.1852E+04  7.3255E+03 -5.1416E+04  7.5376E+02  9.2512E+02  5.5934E+02  0.0000E+00
 averages -3.4608E+04  0.0000E+00  1.5111E+04 -1.7982E+05  5.1416E+04  5.4745E+03  0.0000E+00  1.3804E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -6.8371E-02
 ------------------------------------------------------------------------------------------------------------------------
     3950 -3.4476E+04  2.9269E+02 -4.1760E+04  7.3959E+03 -5.1371E+04  6.8336E+02  9.4423E+02  5.8742E+02  0.0000E+00
   3.950p -3.3419E+04  0.0000E+00  1.1399E+04 -1.8076E+05  5.1371E+04  3.0402E+03  0.0000E+00  1.3775E+05  0.0000E+00
   7.511m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  5.8017E-01

  rolling -3.4482E+04  2.9599E+02 -4.1849E+04  7.3380E+03 -5.1418E+04  7.4971E+02  9.2680E+02  5.5448E+02  0.0000E+00
 averages -3.4430E+04  0.0000E+00  1.4578E+04 -1.7999E+05  5.1418E+04  5.1190E+03  0.0000E+00  1.3803E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.8581E-02
 ------------------------------------------------------------------------------------------------------------------------
     3960 -3.4475E+04  2.9373E+02 -4.1785E+04  7.3327E+03 -5.1370E+04  6.8474E+02  9.6461E+02  6.0232E+02  0.0000E+00
   3.960p -3.4390E+04  0.0000E+00  1.4366E+04 -1.7994E+05  5.1370E+04  5.1204E+03  0.0000E+00  1.3782E+05  0.0000E+00
   7.528m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  4.6667E-02

  rolling -3.4481E+04  2.9586E+02 -4.1845E+04  7.3466E+03 -5.1417E+04  7.4662E+02  9.2152E+02  5.5757E+02  0.0000E+00
 averages -3.4347E+04  0.0000E+00  1.4323E+04 -1.8011E+05  5.1417E+04  5.0025E+03  0.0000E+00  1.3801E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  7.3999E-02
 ------------------------------------------------------------------------------------------------------------------------
     3970 -3.4474E+04  2.9785E+02 -4.1887E+04  7.2353E+03 -5.1317E+04  7.1575E+02  8.5146E+02  6.2690E+02  0.0000E+00
   3.970p -3.4725E+04  0.0000E+00  1.5579E+04 -1.7870E+05  5.1317E+04  5.3282E+03  0.0000E+00  1.3763E+05  0.0000E+00
   7.545m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.3781E-01

  rolling -3.4480E+04  2.9615E+02 -4.1851E+04  7.3485E+03 -5.1412E+04  7.3982E+02  9.1614E+02  5.5674E+02  0.0000E+00
 averages -3.4339E+04  0.0000E+00  1.4317E+04 -1.8014E+05  5.1412E+04  5.0559E+03  0.0000E+00  1.3799E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  7.7762E-02
 ------------------------------------------------------------------------------------------------------------------------
     3980 -3.4474E+04  2.9555E+02 -4.1830E+04  7.2161E+03 -5.1292E+04  6.6647E+02  9.3631E+02  6.4360E+02  0.0000E+00
   3.980p -3.4450E+04  0.0000E+00  1.4639E+04 -1.7845E+05  5.1292E+04  4.2661E+03  0.0000E+00  1.3753E+05  0.0000E+00
   7.562m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.3371E-02

  rolling -3.4479E+04  2.9640E+02 -4.1856E+04  7.3440E+03 -5.1405E+04  7.2946E+02  9.0903E+02  5.6649E+02  0.0000E+00
 averages -3.4258E+04  0.0000E+00  1.4091E+04 -1.8009E+05  5.1405E+04  4.8147E+03  0.0000E+00  1.3796E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.2141E-01
 ------------------------------------------------------------------------------------------------------------------------
     3990 -3.4474E+04  2.9326E+02 -4.1772E+04  7.2407E+03 -5.1215E+04  7.5805E+02  8.9838E+02  5.4537E+02  0.0000E+00
   3.990p -3.4891E+04  0.0000E+00  1.5850E+04 -1.7879E+05  5.1215E+04  5.8604E+03  0.0000E+00  1.3756E+05  0.0000E+00
   7.581m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -2.2911E-01

  rolling -3.4478E+04  2.9599E+02 -4.1845E+04  7.3398E+03 -5.1390E+04  7.2538E+02  9.1255E+02  5.6728E+02  0.0000E+00
 averages -3.4213E+04  0.0000E+00  1.3939E+04 -1.8004E+05  5.1390E+04  4.6689E+03  0.0000E+00  1.3793E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.4534E-01
 ------------------------------------------------------------------------------------------------------------------------
 ------------------------------------------------------------------------------------------------------------------------

     step     eng_tot    temp_tot     eng_cfg     eng_vdw     eng_cou     eng_bnd     eng_ang     eng_dih     eng_tet
 time          eng_pv    temp_rot     vir_cfg     vir_vdw     vir_cou     vir_bnd     vir_ang     vir_con     vir_tet
 cpu time      volume    temp_shl     eng_shl     vir_shl       alpha        beta       gamma     vir_pmf       press

 ------------------------------------------------------------------------------------------------------------------------
     4000 -3.4467E+04  2.9392E+02 -4.1782E+04  7.2724E+03 -5.1218E+04  7.2925E+02  8.6132E+02  5.7264E+02  0.0000E+00
   4.000p -3.4314E+04  0.0000E+00  1.4170E+04 -1.7922E+05  5.1218E+04  4.6553E+03  0.0000E+00  1.3752E+05  0.0000E+00
   7.598m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  8.4309E-02

  rolling -3.4477E+04  2.9558E+02 -4.1833E+04  7.3362E+03 -5.1368E+04  7.1808E+02  9.0997E+02  5.7048E+02  0.0000E+00
 averages -3.4267E+04  0.0000E+00  1.4085E+04 -1.8001E+05  5.1368E+04  4.8441E+03  0.0000E+00  1.3788E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.1504E-01
 ------------------------------------------------------------------------------------------------------------------------
     4010 -3.4468E+04  2.9240E+02 -4.1745E+04  7.2297E+03 -5.1234E+04  7.5706E+02  9.3262E+02  5.7002E+02  0.0000E+00
   4.010p -3.3788E+04  0.0000E+00  1.2516E+04 -1.7868E+05  5.1234E+04  2.6242E+03  0.0000E+00  1.3734E+05  0.0000E+00
   7.620m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  3.7315E-01

  rolling -3.4475E+04  2.9510E+02 -4.1820E+04  7.3238E+03 -5.1346E+04  7.1843E+02  9.0826E+02  5.7560E+02  0.0000E+00
 averages -3.4222E+04  0.0000E+00  1.3931E+04 -1.7985E+05  5.1346E+04  4.6399E+03  0.0000E+00  1.3780E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.3884E-01
 ------------------------------------------------------------------------------------------------------------------------
     4020 -3.4472E+04  2.9247E+02 -4.1751E+04  7.2285E+03 -5.1145E+04  6.3711E+02  9.3822E+02  5.9029E+02  0.0000E+00
   4.020p -3.3953E+04  0.0000E+00  1.3002E+04 -1.7864E+05  5.1145E+04  3.4901E+03  0.0000E+00  1.3701E+05  0.0000E+00
   7.637m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.8489E-01

  rolling -3.4474E+04  2.9471E+02 -4.1809E+04  7.3050E+03 -5.1321E+04  7.0555E+02  9.1714E+02  5.8390E+02  0.0000E+00
 averages -3.4169E+04  0.0000E+00  1.3754E+04 -1.7961E+05  5.1321E+04  4.3544E+03  0.0000E+00  1.3769E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.6768E-01
 ------------------------------------------------------------------------------------------------------------------------
     4030 -3.4470E+04  2.9589E+02 -4.1835E+04  7.1618E+03 -5.1240E+04  6.9279E+02  9.0347E+02  6.4744E+02  0.0000E+00
   4.030p -3.5023E+04  0.0000E+00  1.6388E+04 -1.7776E+05  5.1240E+04  5.0810E+03  0.0000E+00  1.3782E+05  0.0000E+00
   7.654m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.0355E-01

  rolling -3.4474E+04  2.9467E+02 -4.1808E+04  7.2839E+03 -5.1296E+04  7.0228E+02  9.1381E+02  5.8893E+02  0.0000E+00
 averages -3.4194E+04  0.0000E+00  1.3831E+04 -1.7934E+05  5.1296E+04  4.2348E+03  0.0000E+00  1.3764E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.5322E-01
 ------------------------------------------------------------------------------------------------------------------------
     4040 -3.4467E+04  2.8792E+02 -4.1633E+04  7.1241E+03 -5.1148E+04  8.1506E+02  9.1821E+02  6.5711E+02  0.0000E+00
   4.040p -3.5041E+04  0.0000E+00  1.6052E+04 -1.7723E+05  5.1148E+04  4.9795E+03  0.0000E+00  1.3716E+05  0.0000E+00
   7.671m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.1482E-01

  rolling -3.4473E+04  2.9435E+02 -4.1799E+04  7.2560E+03 -5.1268E+04  7.0152E+02  9.1522E+02  5.9682E+02  0.0000E+00
 averages -3.4325E+04  0.0000E+00  1.4208E+04 -1.7898E+05  5.1268E+04  4.3482E+03  0.0000E+00  1.3757E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  8.1201E-02
 ------------------------------------------------------------------------------------------------------------------------
     4050 -3.4466E+04  2.9652E+02 -4.1846E+04  7.0891E+03 -5.1100E+04  6.9599E+02  8.4755E+02  6.2110E+02  0.0000E+00
   4.050p -3.4754E+04  0.0000E+00  1.5624E+04 -1.7673E+05  5.1100E+04  4.1998E+03  0.0000E+00  1.3705E+05  0.0000E+00
   7.688m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.5802E-01

  rolling -3.4472E+04  2.9420E+02 -4.1794E+04  7.2269E+03 -5.1240E+04  7.0271E+02  9.0994E+02  6.0696E+02  0.0000E+00
 averages -3.4461E+04  0.0000E+00  1.4614E+04 -1.7860E+05  5.1240E+04  4.4822E+03  0.0000E+00  1.3749E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  5.6047E-03
 ------------------------------------------------------------------------------------------------------------------------
     4060 -3.4462E+04  2.9039E+02 -4.1689E+04  7.1208E+03 -5.1145E+04  7.6572E+02  9.7517E+02  5.9472E+02  0.0000E+00
   4.060p -3.5223E+04  0.0000E+00  1.6740E+04 -1.7710E+05  5.1145E+04  5.5500E+03  0.0000E+00  1.3714E+05  0.0000E+00
   7.705m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -4.1810E-01

  rolling -3.4470E+04  2.9438E+02 -4.1797E+04  7.1999E+03 -5.1214E+04  7.0424E+02  9.0626E+02  6.0613E+02  0.0000E+00
 averages -3.4584E+04  0.0000E+00  1.4994E+04 -1.7824E+05  5.1214E+04  4.5960E+03  0.0000E+00  1.3742E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -6.2318E-02
 ------------------------------------------------------------------------------------------------------------------------
     4070 -3.4464E+04  2.9691E+02 -4.1854E+04  7.1416E+03 -5.1188E+04  7.1597E+02  9.1027E+02  5.6597E+02  0.0000E+00
   4.070p -3.4468E+04  0.0000E+00  1.4791E+04 -1.7734E+05  5.1188E+04  3.6251E+03  0.0000E+00  1.3732E+05  0.0000E+00
   7.722m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -2.1709E-03

  rolling -3.4469E+04  2.9450E+02 -4.1799E+04  7.1858E+03 -5.1198E+04  7.0935E+02  9.0065E+02  6.0351E+02  0.0000E+00
 averages -3.4581E+04  0.0000E+00  1.4996E+04 -1.7804E+05  5.1198E+04  4.4565E+03  0.0000E+00  1.3739E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -6.1474E-02
 ------------------------------------------------------------------------------------------------------------------------
 ------------------------------------------------------------------------------------------------------------------------

     step     eng_tot    temp_tot     eng_cfg     eng_vdw     eng_cou     eng_bnd     eng_ang     eng_dih     eng_tet
 time          eng_pv    temp_rot     vir_cfg     vir_vdw     vir_cou     vir_bnd     vir_ang     vir_con     vir_tet
 cpu time      volume    temp_shl     eng_shl     vir_shl       alpha        beta       gamma     vir_pmf       press

 ------------------------------------------------------------------------------------------------------------------------
     4080 -3.4463E+04  2.9049E+02 -4.1693E+04  7.1554E+03 -5.1144E+04  7.5608E+02  9.1666E+02  6.2296E+02  0.0000E+00
   4.080p -3.5077E+04  0.0000E+00  1.6303E+04 -1.7752E+05  5.1144E+04  5.6873E+03  0.0000E+00  1.3699E+05  0.0000E+00
   7.739m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.3714E-01

  rolling -3.4468E+04  2.9395E+02 -4.1784E+04  7.1794E+03 -5.1184E+04  7.1224E+02  9.0996E+02  5.9829E+02  0.0000E+00
 averages -3.4605E+04  0.0000E+00  1.5044E+04 -1.7795E+05  5.1184E+04  4.4773E+03  0.0000E+00  1.3733E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -7.5344E-02
 ------------------------------------------------------------------------------------------------------------------------
     4090 -3.4457E+04  2.9564E+02 -4.1815E+04  7.1442E+03 -5.1146E+04  7.6784E+02  9.1111E+02  5.0818E+02  0.0000E+00
   4.090p -3.5410E+04  0.0000E+00  1.7575E+04 -1.7739E+05  5.1146E+04  6.4859E+03  0.0000E+00  1.3734E+05  0.0000E+00
   7.756m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -5.2311E-01

  rolling -3.4467E+04  2.9416E+02 -4.1788E+04  7.1714E+03 -5.1172E+04  7.1133E+02  9.0619E+02  5.9580E+02  0.0000E+00
 averages -3.4648E+04  0.0000E+00  1.5188E+04 -1.7783E+05  5.1172E+04  4.5536E+03  0.0000E+00  1.3729E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -9.9741E-02
 ------------------------------------------------------------------------------------------------------------------------
     4100 -3.4458E+04  2.9114E+02 -4.1704E+04  7.1601E+03 -5.1172E+04  6.4518E+02  1.0480E+03  6.1403E+02  0.0000E+00
   4.100p -3.5939E+04  0.0000E+00  1.8933E+04 -1.7759E+05  5.1172E+04  7.9335E+03  0.0000E+00  1.3742E+05  0.0000E+00
   7.775m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -8.1265E-01

  rolling -3.4465E+04  2.9416E+02 -4.1787E+04  7.1600E+03 -5.1169E+04  7.1200E+02  9.1464E+02  5.9559E+02  0.0000E+00
 averages -3.4771E+04  0.0000E+00  1.5558E+04 -1.7767E+05  5.1169E+04  4.7625E+03  0.0000E+00  1.3729E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.6752E-01
 ------------------------------------------------------------------------------------------------------------------------
     4110 -3.4456E+04  2.9596E+02 -4.1823E+04  7.1808E+03 -5.1161E+04  7.7962E+02  8.1017E+02  5.6736E+02  0.0000E+00
   4.110p -3.4246E+04  0.0000E+00  1.4102E+04 -1.7785E+05  5.1161E+04  3.5503E+03  0.0000E+00  1.3724E+05  0.0000E+00
   7.792m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.1529E-01

  rolling -3.4465E+04  2.9431E+02 -4.1790E+04  7.1524E+03 -5.1161E+04  7.0195E+02  9.1872E+02  5.9853E+02  0.0000E+00
 averages -3.4875E+04  0.0000E+00  1.5883E+04 -1.7755E+05  5.1161E+04  4.9890E+03  0.0000E+00  1.3728E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -2.2557E-01
 ------------------------------------------------------------------------------------------------------------------------
     4120 -3.4454E+04  2.9597E+02 -4.1820E+04  7.1611E+03 -5.1059E+04  7.7551E+02  7.9490E+02  5.0658E+02  0.0000E+00
   4.120p -3.4422E+04  0.0000E+00  1.4636E+04 -1.7760E+05  5.1059E+04  4.3274E+03  0.0000E+00  1.3685E+05  0.0000E+00
   7.809m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.7651E-02

  rolling -3.4463E+04  2.9492E+02 -4.1803E+04  7.1466E+03 -5.1156E+04  7.1299E+02  9.0137E+02  5.9156E+02  0.0000E+00
 averages -3.4907E+04  0.0000E+00  1.6013E+04 -1.7745E+05  5.1156E+04  5.0317E+03  0.0000E+00  1.3728E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -2.4381E-01
 ------------------------------------------------------------------------------------------------------------------------
     4130 -3.4452E+04  2.9221E+02 -4.1724E+04  7.1431E+03 -5.1056E+04  7.4816E+02  8.9315E+02  5.4741E+02  0.0000E+00
   4.130p -3.4765E+04  0.0000E+00  1.5485E+04 -1.7736E+05  5.1056E+04  4.8825E+03  0.0000E+00  1.3690E+05  0.0000E+00
   7.826m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.7192E-01

  rolling -3.4461E+04  2.9448E+02 -4.1791E+04  7.1416E+03 -5.1140E+04  7.1909E+02  9.0248E+02  5.8587E+02  0.0000E+00
 averages -3.4934E+04  0.0000E+00  1.6076E+04 -1.7737E+05  5.1140E+04  5.1052E+03  0.0000E+00  1.3720E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -2.5931E-01
 ------------------------------------------------------------------------------------------------------------------------
     4140 -3.4453E+04  2.9417E+02 -4.1774E+04  7.1269E+03 -5.1072E+04  7.4265E+02  9.0115E+02  5.2704E+02  0.0000E+00
   4.140p -3.4520E+04  0.0000E+00  1.4845E+04 -1.7711E+05  5.1072E+04  3.7737E+03  0.0000E+00  1.3711E+05  0.0000E+00
   7.843m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.6955E-02

  rolling -3.4459E+04  2.9476E+02 -4.1796E+04  7.1417E+03 -5.1127E+04  7.2027E+02  8.9594E+02  5.7297E+02  0.0000E+00
 averages -3.4873E+04  0.0000E+00  1.5914E+04 -1.7736E+05  5.1127E+04  4.9910E+03  0.0000E+00  1.3715E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -2.2717E-01
 ------------------------------------------------------------------------------------------------------------------------
     4150 -3.4459E+04  3.0115E+02 -4.1955E+04  7.1113E+03 -5.1120E+04  6.9037E+02  8.3766E+02  5.2561E+02  0.0000E+00
   4.150p -3.4412E+04  0.0000E+00  1.4849E+04 -1.7689E+05  5.1120E+04  3.2363E+03  0.0000E+00  1.3738E+05  0.0000E+00
   7.860m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.5949E-02

  rolling -3.4458E+04  2.9531E+02 -4.1808E+04  7.1426E+03 -5.1125E+04  7.1580E+02  8.9583E+02  5.6198E+02  0.0000E+00
 averages -3.4842E+04  0.0000E+00  1.5850E+04 -1.7736E+05  5.1125E+04  4.9046E+03  0.0000E+00  1.3718E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -2.1049E-01
 ------------------------------------------------------------------------------------------------------------------------
 ------------------------------------------------------------------------------------------------------------------------

     step     eng_tot    temp_tot     eng_cfg     eng_vdw     eng_cou     eng_bnd     eng_ang     eng_dih     eng_tet
 time          eng_pv    temp_rot     vir_cfg     vir_vdw     vir_cou     vir_bnd     vir_ang     vir_con     vir_tet
 cpu time      volume    temp_shl     eng_shl     vir_shl       alpha        beta       gamma     vir_pmf       press

 ------------------------------------------------------------------------------------------------------------------------
     4160 -3.4453E+04  2.9688E+02 -4.1842E+04  7.1013E+03 -5.1053E+04  7.7731E+02  8.1930E+02  5.1293E+02  0.0000E+00
   4.160p -3.5209E+04  0.0000E+00  1.7047E+04 -1.7675E+05  5.1053E+04  5.8718E+03  0.0000E+00  1.3687E+05  0.0000E+00
   7.877m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -4.1509E-01

  rolling -3.4458E+04  2.9599E+02 -4.1824E+04  7.1431E+03 -5.1124E+04  7.1928E+02  8.8422E+02  5.5243E+02  0.0000E+00
 averages -3.4806E+04  0.0000E+00  1.5778E+04 -1.7735E+05  5.1124E+04  4.8246E+03  0.0000E+00  1.3718E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.9115E-01
 ------------------------------------------------------------------------------------------------------------------------
     4170 -3.4450E+04  2.8880E+02 -4.1638E+04  7.1036E+03 -5.0949E+04  7.9175E+02  8.7730E+02  5.3828E+02  0.0000E+00
   4.170p -3.5870E+04  0.0000E+00  1.8634E+04 -1.7673E+05  5.0949E+04  7.8303E+03  0.0000E+00  1.3658E+05  0.0000E+00
   7.893m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -7.7916E-01

  rolling -3.4457E+04  2.9535E+02 -4.1808E+04  7.1401E+03 -5.1103E+04  7.2494E+02  8.8244E+02  5.4799E+02  0.0000E+00
 averages -3.4904E+04  0.0000E+00  1.6046E+04 -1.7730E+05  5.1103E+04  5.1400E+03  0.0000E+00  1.3710E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -2.4584E-01
 ------------------------------------------------------------------------------------------------------------------------
     4180 -3.4450E+04  2.9615E+02 -4.1820E+04  7.0850E+03 -5.0983E+04  7.4685E+02  7.8815E+02  5.4232E+02  0.0000E+00
   4.180p -3.4785E+04  0.0000E+00  1.5748E+04 -1.7647E+05  5.0983E+04  4.4763E+03  0.0000E+00  1.3676E+05  0.0000E+00
   7.913m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.8419E-01

  rolling -3.4455E+04  2.9544E+02 -4.1808E+04  7.1346E+03 -5.1084E+04  7.2418E+02  8.7494E+02  5.4168E+02  0.0000E+00
 averages -3.4955E+04  0.0000E+00  1.6206E+04 -1.7722E+05  5.1084E+04  5.2806E+03  0.0000E+00  1.3706E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -2.7430E-01
 ------------------------------------------------------------------------------------------------------------------------
     4190 -3.4448E+04  2.9976E+02 -4.1909E+04  7.0576E+03 -5.1059E+04  6.0725E+02  9.6446E+02  5.2027E+02  0.0000E+00
   4.190p -3.4295E+04  0.0000E+00  1.4461E+04 -1.7613E+05  5.1059E+04  2.3370E+03  0.0000E+00  1.3720E+05  0.0000E+00
   7.929m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  8.4317E-02

  rolling -3.4454E+04  2.9568E+02 -4.1813E+04  7.1264E+03 -5.1072E+04  7.2718E+02  8.6773E+02  5.3761E+02  0.0000E+00
 averages -3.4890E+04  0.0000E+00  1.6026E+04 -1.7710E+05  5.1072E+04  5.0007E+03  0.0000E+00  1.3705E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -2.3929E-01
 ------------------------------------------------------------------------------------------------------------------------
     4200 -3.4448E+04  2.9376E+02 -4.1759E+04  7.0479E+03 -5.0910E+04  6.7413E+02  8.8927E+02  5.3953E+02  0.0000E+00
   4.200p -3.4638E+04  0.0000E+00  1.5193E+04 -1.7600E+05  5.0910E+04  3.8100E+03  0.0000E+00  1.3647E+05  0.0000E+00
   7.946m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.0432E-01

  rolling -3.4453E+04  2.9603E+02 -4.1821E+04  7.1166E+03 -5.1056E+04  7.2028E+02  8.6199E+02  5.3582E+02  0.0000E+00
 averages -3.4749E+04  0.0000E+00  1.5625E+04 -1.7696E+05  5.1056E+04  4.5277E+03  0.0000E+00  1.3700E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.6261E-01
 ------------------------------------------------------------------------------------------------------------------------
     4210 -3.4449E+04  2.9285E+02 -4.1737E+04  7.0562E+03 -5.0857E+04  6.9739E+02  8.7056E+02  4.9555E+02  0.0000E+00
   4.210p -3.4809E+04  0.0000E+00  1.5658E+04 -1.7611E+05  5.0857E+04  4.5005E+03  0.0000E+00  1.3641E+05  0.0000E+00
   7.963m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.9773E-01

  rolling -3.4452E+04  2.9587E+02 -4.1816E+04  7.1039E+03 -5.1024E+04  7.2101E+02  8.5622E+02  5.2645E+02  0.0000E+00
 averages -3.4728E+04  0.0000E+00  1.5556E+04 -1.7678E+05  5.1024E+04  4.4228E+03  0.0000E+00  1.3689E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.5155E-01
 ------------------------------------------------------------------------------------------------------------------------
     4220 -3.4446E+04  2.9449E+02 -4.1775E+04  7.0534E+03 -5.0927E+04  6.7351E+02  8.5212E+02  5.7338E+02  0.0000E+00
   4.220p -3.4494E+04  0.0000E+00  1.4805E+04 -1.7605E+05  5.0927E+04  3.4135E+03  0.0000E+00  1.3651E+05  0.0000E+00
   7.980m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -2.6689E-02

  rolling -3.4451E+04  2.9548E+02 -4.1805E+04  7.0934E+03 -5.1004E+04  7.1146E+02  8.6508E+02  5.2866E+02  0.0000E+00
 averages -3.4772E+04  0.0000E+00  1.5671E+04 -1.7663E+05  5.1004E+04  4.4589E+03  0.0000E+00  1.3684E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.7619E-01
 ------------------------------------------------------------------------------------------------------------------------
     4230 -3.4442E+04  2.9212E+02 -4.1713E+04  6.9979E+03 -5.0884E+04  7.0449E+02  8.5542E+02  6.1347E+02  0.0000E+00
   4.230p -3.5367E+04  0.0000E+00  1.7316E+04 -1.7530E+05  5.0884E+04  5.4327E+03  0.0000E+00  1.3630E+05  0.0000E+00
   7.997m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -5.0771E-01

  rolling -3.4450E+04  2.9533E+02 -4.1801E+04  7.0802E+03 -5.0989E+04  7.0645E+02  8.6721E+02  5.3481E+02  0.0000E+00
 averages -3.4791E+04  0.0000E+00  1.5723E+04 -1.7644E+05  5.0989E+04  4.3917E+03  0.0000E+00  1.3678E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.8701E-01
 ------------------------------------------------------------------------------------------------------------------------
 ------------------------------------------------------------------------------------------------------------------------

     step     eng_tot    temp_tot     eng_cfg     eng_vdw     eng_cou     eng_bnd     eng_ang     eng_dih     eng_tet
 time          eng_pv    temp_rot     vir_cfg     vir_vdw     vir_cou     vir_bnd     vir_ang     vir_con     vir_tet
 cpu time      volume    temp_shl     eng_shl     vir_shl       alpha        beta       gamma     vir_pmf       press

 ------------------------------------------------------------------------------------------------------------------------
     4240 -3.4444E+04  2.9281E+02 -4.1732E+04  6.9831E+03 -5.0886E+04  8.2482E+02  7.6536E+02  5.8016E+02  0.0000E+00
   4.240p -3.5928E+04  0.0000E+00  1.9026E+04 -1.7511E+05  5.0886E+04  6.7538E+03  0.0000E+00  1.3650E+05  0.0000E+00
   8.014m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -8.1422E-01

  rolling -3.4449E+04  2.9494E+02 -4.1790E+04  7.0653E+03 -5.0971E+04  7.1088E+02  8.6164E+02  5.4301E+02  0.0000E+00
 averages -3.4916E+04  0.0000E+00  1.6082E+04 -1.7623E+05  5.0971E+04  4.6312E+03  0.0000E+00  1.3671E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -2.5633E-01
 ------------------------------------------------------------------------------------------------------------------------
     4250 -3.4441E+04  2.9370E+02 -4.1751E+04  7.0193E+03 -5.0898E+04  7.2386E+02  8.2830E+02  5.7478E+02  0.0000E+00
   4.250p -3.4877E+04  0.0000E+00  1.5926E+04 -1.7559E+05  5.0898E+04  3.9761E+03  0.0000E+00  1.3664E+05  0.0000E+00
   8.031m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -2.3904E-01

  rolling -3.4448E+04  2.9451E+02 -4.1778E+04  7.0539E+03 -5.0951E+04  7.1956E+02  8.5322E+02  5.4665E+02  0.0000E+00
 averages -3.5021E+04  0.0000E+00  1.6377E+04 -1.7607E+05  5.0951E+04  4.8439E+03  0.0000E+00  1.3665E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.1422E-01
 ------------------------------------------------------------------------------------------------------------------------
     4260 -3.4440E+04  2.8554E+02 -4.1547E+04  7.0876E+03 -5.0891E+04  7.4602E+02  9.3013E+02  5.8051E+02  0.0000E+00
   4.260p -3.3952E+04  0.0000E+00  1.2749E+04 -1.7649E+05  5.0891E+04  2.0839E+03  0.0000E+00  1.3626E+05  0.0000E+00
   8.050m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.6797E-01

  rolling -3.4447E+04  2.9359E+02 -4.1754E+04  7.0489E+03 -5.0930E+04  7.1756E+02  8.5638E+02  5.5310E+02  0.0000E+00
 averages -3.4962E+04  0.0000E+00  1.6158E+04 -1.7600E+05  5.0930E+04  4.6464E+03  0.0000E+00  1.3658E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -2.8248E-01
 ------------------------------------------------------------------------------------------------------------------------
     4270 -3.4443E+04  2.9277E+02 -4.1729E+04  7.1215E+03 -5.0957E+04  6.7164E+02  9.1309E+02  5.2127E+02  0.0000E+00
   4.270p -3.4895E+04  0.0000E+00  1.5929E+04 -1.7694E+05  5.0957E+04  5.0842E+03  0.0000E+00  1.3683E+05  0.0000E+00
   8.067m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -2.4808E-01

  rolling -3.4446E+04  2.9376E+02 -4.1758E+04  7.0497E+03 -5.0925E+04  7.0380E+02  8.5905E+02  5.5541E+02  0.0000E+00
 averages -3.4828E+04  0.0000E+00  1.5767E+04 -1.7600E+05  5.0925E+04  4.2566E+03  0.0000E+00  1.3659E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -2.0933E-01
 ------------------------------------------------------------------------------------------------------------------------
     4280 -3.4443E+04  2.9244E+02 -4.1721E+04  7.0958E+03 -5.0964E+04  6.9749E+02  9.0178E+02  5.4766E+02  0.0000E+00
   4.280p -3.4967E+04  0.0000E+00  1.6130E+04 -1.7663E+05  5.0964E+04  4.9725E+03  0.0000E+00  1.3682E+05  0.0000E+00
   8.084m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -2.8773E-01

  rolling -3.4445E+04  2.9379E+02 -4.1757E+04  7.0506E+03 -5.0925E+04  7.0126E+02  8.6110E+02  5.5431E+02  0.0000E+00
 averages -3.4803E+04  0.0000E+00  1.5697E+04 -1.7602E+05  5.0925E+04  4.1775E+03  0.0000E+00  1.3661E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.9631E-01
 ------------------------------------------------------------------------------------------------------------------------
     4290 -3.4439E+04  2.8891E+02 -4.1629E+04  7.0767E+03 -5.0950E+04  8.3007E+02  9.0894E+02  5.0491E+02  0.0000E+00
   4.290p -3.4875E+04  0.0000E+00  1.5690E+04 -1.7637E+05  5.0950E+04  4.3462E+03  0.0000E+00  1.3677E+05  0.0000E+00
   8.100m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -2.3937E-01

  rolling -3.4445E+04  2.9304E+02 -4.1738E+04  7.0530E+03 -5.0919E+04  6.9996E+02  8.7215E+02  5.5567E+02  0.0000E+00
 averages -3.4839E+04  0.0000E+00  1.5769E+04 -1.7605E+05  5.0919E+04  4.3198E+03  0.0000E+00  1.3658E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -2.1642E-01
 ------------------------------------------------------------------------------------------------------------------------
     4300 -3.4441E+04  2.9449E+02 -4.1770E+04  7.0601E+03 -5.0922E+04  7.0940E+02  8.5274E+02  5.2906E+02  0.0000E+00
   4.300p -3.4671E+04  0.0000E+00  1.5348E+04 -1.7616E+05  5.0922E+04  3.9110E+03  0.0000E+00  1.3667E+05  0.0000E+00
   8.117m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.2609E-01

  rolling -3.4444E+04  2.9289E+02 -4.1734E+04  7.0538E+03 -5.0912E+04  7.0707E+02  8.6555E+02  5.5162E+02  0.0000E+00
 averages -3.4857E+04  0.0000E+00  1.5818E+04 -1.7606E+05  5.0912E+04  4.4048E+03  0.0000E+00  1.3656E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -2.2651E-01
 ------------------------------------------------------------------------------------------------------------------------
     4310 -3.4438E+04  2.9246E+02 -4.1718E+04  7.0687E+03 -5.0912E+04  6.7426E+02  8.8648E+02  5.6524E+02  0.0000E+00
   4.310p -3.5228E+04  0.0000E+00  1.6928E+04 -1.7627E+05  5.0912E+04  5.7501E+03  0.0000E+00  1.3654E+05  0.0000E+00
   8.134m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -4.3359E-01

  rolling -3.4443E+04  2.9265E+02 -4.1727E+04  7.0559E+03 -5.0919E+04  7.1228E+02  8.6533E+02  5.5832E+02  0.0000E+00
 averages -3.4886E+04  0.0000E+00  1.5895E+04 -1.7609E+05  5.0919E+04  4.4691E+03  0.0000E+00  1.3659E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -2.4289E-01
 ------------------------------------------------------------------------------------------------------------------------
 ------------------------------------------------------------------------------------------------------------------------

     step     eng_tot    temp_tot     eng_cfg     eng_vdw     eng_cou     eng_bnd     eng_ang     eng_dih     eng_tet
 time          eng_pv    temp_rot     vir_cfg     vir_vdw     vir_cou     vir_bnd     vir_ang     vir_con     vir_tet
 cpu time      volume    temp_shl     eng_shl     vir_shl       alpha        beta       gamma     vir_pmf       press

 ------------------------------------------------------------------------------------------------------------------------
     4320 -3.4435E+04  2.9408E+02 -4.1754E+04  7.0523E+03 -5.0889E+04  7.7054E+02  8.1615E+02  4.9605E+02  0.0000E+00
   4.320p -3.4926E+04  0.0000E+00  1.6113E+04 -1.7600E+05  5.0889E+04  4.4243E+03  0.0000E+00  1.3680E+05  0.0000E+00
   8.151m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -2.6971E-01

  rolling -3.4442E+04  2.9271E+02 -4.1727E+04  7.0558E+03 -5.0917E+04  7.1921E+02  8.5938E+02  5.5555E+02  0.0000E+00
 averages -3.4943E+04  0.0000E+00  1.6075E+04 -1.7608E+05  5.0917E+04  4.6247E+03  0.0000E+00  1.3662E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -2.7526E-01
 ------------------------------------------------------------------------------------------------------------------------
     4330 -3.4431E+04  2.9057E+02 -4.1662E+04  7.0334E+03 -5.0888E+04  7.3566E+02  8.8310E+02  5.7387E+02  0.0000E+00
   4.330p -3.4432E+04  0.0000E+00  1.4467E+04 -1.7571E+05  5.0888E+04  2.8061E+03  0.0000E+00  1.3648E+05  0.0000E+00
   8.170m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -5.4002E-04

  rolling -3.4441E+04  2.9299E+02 -4.1733E+04  7.0580E+03 -5.0916E+04  7.2028E+02  8.5580E+02  5.4860E+02  0.0000E+00
 averages -3.4903E+04  0.0000E+00  1.5971E+04 -1.7611E+05  5.0916E+04  4.5066E+03  0.0000E+00  1.3665E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -2.5364E-01
 ------------------------------------------------------------------------------------------------------------------------
     4340 -3.4432E+04  2.9500E+02 -4.1774E+04  6.9904E+03 -5.0822E+04  7.1550E+02  8.1420E+02  5.2754E+02  0.0000E+00
   4.340p -3.5398E+04  0.0000E+00  1.7583E+04 -1.7514E+05  5.0822E+04  5.3528E+03  0.0000E+00  1.3655E+05  0.0000E+00
   8.185m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -5.3043E-01

  rolling -3.4440E+04  2.9302E+02 -4.1732E+04  7.0605E+03 -5.0914E+04  7.1512E+02  8.6185E+02  5.4409E+02  0.0000E+00
 averages -3.4809E+04  0.0000E+00  1.5695E+04 -1.7613E+05  5.0914E+04  4.2489E+03  0.0000E+00  1.3666E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -2.0303E-01
 ------------------------------------------------------------------------------------------------------------------------
     4350 -3.4435E+04  2.9520E+02 -4.1782E+04  6.9430E+03 -5.0803E+04  7.0154E+02  8.5627E+02  5.1958E+02  0.0000E+00
   4.350p -3.5877E+04  0.0000E+00  1.9020E+04 -1.7452E+05  5.0803E+04  6.1535E+03  0.0000E+00  1.3659E+05  0.0000E+00
   8.204m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -7.9140E-01

  rolling -3.4439E+04  2.9308E+02 -4.1733E+04  7.0569E+03 -5.0904E+04  7.0876E+02  8.6633E+02  5.3924E+02  0.0000E+00
 averages -3.4848E+04  0.0000E+00  1.5818E+04 -1.7608E+05  5.0904E+04  4.3328E+03  0.0000E+00  1.3666E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -2.2481E-01
 ------------------------------------------------------------------------------------------------------------------------
     4360 -3.4431E+04  2.8312E+02 -4.1478E+04  6.9080E+03 -5.0683E+04  8.0311E+02  9.4685E+02  5.4754E+02  0.0000E+00
   4.360p -3.5175E+04  0.0000E+00  1.6325E+04 -1.7404E+05  5.0683E+04  3.9318E+03  0.0000E+00  1.3575E+05  0.0000E+00
   8.221m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -4.0848E-01

  rolling -3.4438E+04  2.9310E+02 -4.1733E+04  7.0434E+03 -5.0890E+04  7.1033E+02  8.6871E+02  5.3530E+02  0.0000E+00
 averages -3.4977E+04  0.0000E+00  1.6208E+04 -1.7589E+05  5.0890E+04  4.5693E+03  0.0000E+00  1.3664E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -2.9603E-01
 ------------------------------------------------------------------------------------------------------------------------
     4370 -3.4434E+04  2.9812E+02 -4.1854E+04  6.8666E+03 -5.0725E+04  7.2506E+02  7.5392E+02  5.2475E+02  0.0000E+00
   4.370p -3.4972E+04  0.0000E+00  1.6451E+04 -1.7351E+05  5.0725E+04  3.2370E+03  0.0000E+00  1.3600E+05  0.0000E+00
   8.236m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -2.9483E-01

  rolling -3.4437E+04  2.9319E+02 -4.1734E+04  7.0208E+03 -5.0866E+04  7.1210E+02  8.6508E+02  5.3376E+02  0.0000E+00
 averages -3.5030E+04  0.0000E+00  1.6374E+04 -1.7559E+05  5.0866E+04  4.5435E+03  0.0000E+00  1.3655E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.2572E-01
 ------------------------------------------------------------------------------------------------------------------------
     4380 -3.4432E+04  2.9336E+02 -4.1734E+04  6.8657E+03 -5.0695E+04  6.5660E+02  9.0604E+02  5.3243E+02  0.0000E+00
   4.380p -3.5624E+04  0.0000E+00  1.8179E+04 -1.7352E+05  5.0695E+04  5.0257E+03  0.0000E+00  1.3598E+05  0.0000E+00
   8.255m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -6.5437E-01

  rolling -3.4436E+04  2.9342E+02 -4.1739E+04  6.9965E+03 -5.0842E+04  7.1598E+02  8.5828E+02  5.3274E+02  0.0000E+00
 averages -3.5064E+04  0.0000E+00  1.6489E+04 -1.7526E+05  5.0842E+04  4.4302E+03  0.0000E+00  1.3648E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.4455E-01
 ------------------------------------------------------------------------------------------------------------------------
     4390 -3.4437E+04  2.8910E+02 -4.1632E+04  6.8744E+03 -5.0715E+04  7.5145E+02  9.0700E+02  5.4992E+02  0.0000E+00
   4.390p -3.5752E+04  0.0000E+00  1.8336E+04 -1.7361E+05  5.0715E+04  5.2321E+03  0.0000E+00  1.3600E+05  0.0000E+00
   8.272m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -7.2193E-01

  rolling -3.4435E+04  2.9341E+02 -4.1738E+04  6.9746E+03 -5.0815E+04  7.1347E+02  8.5403E+02  5.3448E+02  0.0000E+00
 averages -3.5154E+04  0.0000E+00  1.6762E+04 -1.7496E+05  5.0815E+04  4.5145E+03  0.0000E+00  1.3640E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.9460E-01
 ------------------------------------------------------------------------------------------------------------------------
 ------------------------------------------------------------------------------------------------------------------------

     step     eng_tot    temp_tot     eng_cfg     eng_vdw     eng_cou     eng_bnd     eng_ang     eng_dih     eng_tet
 time          eng_pv    temp_rot     vir_cfg     vir_vdw     vir_cou     vir_bnd     vir_ang     vir_con     vir_tet
 cpu time      volume    temp_shl     eng_shl     vir_shl       alpha        beta       gamma     vir_pmf       press

 ------------------------------------------------------------------------------------------------------------------------
     4400 -3.4432E+04  2.9900E+02 -4.1873E+04  6.9038E+03 -5.0765E+04  6.5951E+02  7.8285E+02  5.4500E+02  0.0000E+00
   4.400p -3.5271E+04  0.0000E+00  1.7402E+04 -1.7396E+05  5.0765E+04  3.9852E+03  0.0000E+00  1.3661E+05  0.0000E+00
   8.287m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -4.6088E-01

  rolling -3.4435E+04  2.9331E+02 -4.1735E+04  6.9570E+03 -5.0797E+04  7.1165E+02  8.5496E+02  5.3832E+02  0.0000E+00
 averages -3.5239E+04  0.0000E+00  1.7012E+04 -1.7472E+05  5.0797E+04  4.5789E+03  0.0000E+00  1.3636E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -4.4129E-01
 ------------------------------------------------------------------------------------------------------------------------
     4410 -3.4427E+04  2.9450E+02 -4.1756E+04  6.9594E+03 -5.0742E+04  7.2187E+02  8.1414E+02  4.8969E+02  0.0000E+00
   4.410p -3.5240E+04  0.0000E+00  1.7099E+04 -1.7471E+05  5.0742E+04  4.9425E+03  0.0000E+00  1.3613E+05  0.0000E+00
   8.304m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -4.4640E-01

  rolling -3.4433E+04  2.9382E+02 -4.1746E+04  6.9439E+03 -5.0780E+04  7.0789E+02  8.4799E+02  5.3386E+02  0.0000E+00
 averages -3.5252E+04  0.0000E+00  1.7082E+04 -1.7453E+05  5.0780E+04  4.5078E+03  0.0000E+00  1.3633E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -4.4937E-01
 ------------------------------------------------------------------------------------------------------------------------
     4420 -3.4426E+04  2.9055E+02 -4.1657E+04  7.0102E+03 -5.0781E+04  7.7054E+02  8.4470E+02  4.9853E+02  0.0000E+00
   4.420p -3.5709E+04  0.0000E+00  1.8313E+04 -1.7542E+05  5.0781E+04  6.8297E+03  0.0000E+00  1.3612E+05  0.0000E+00
   8.321m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -7.0445E-01

  rolling -3.4433E+04  2.9361E+02 -4.1740E+04  6.9369E+03 -5.0766E+04  7.0821E+02  8.4999E+02  5.3040E+02  0.0000E+00
 averages -3.5277E+04  0.0000E+00  1.7149E+04 -1.7443E+05  5.0766E+04  4.5675E+03  0.0000E+00  1.3625E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -4.6364E-01
 ------------------------------------------------------------------------------------------------------------------------
     4430 -3.4429E+04  2.9704E+02 -4.1822E+04  7.0204E+03 -5.0848E+04  7.6768E+02  7.3441E+02  5.0286E+02  0.0000E+00
   4.430p -3.5478E+04  0.0000E+00  1.7933E+04 -1.7562E+05  5.0848E+04  6.1413E+03  0.0000E+00  1.3656E+05  0.0000E+00
   8.340m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -5.7570E-01

  rolling -3.4432E+04  2.9373E+02 -4.1743E+04  6.9345E+03 -5.0760E+04  7.1014E+02  8.4394E+02  5.2861E+02  0.0000E+00
 averages -3.5393E+04  0.0000E+00  1.7504E+04 -1.7440E+05  5.0760E+04  4.9246E+03  0.0000E+00  1.3622E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -5.2741E-01
 ------------------------------------------------------------------------------------------------------------------------
     4440 -3.4423E+04  2.9220E+02 -4.1695E+04  7.0925E+03 -5.0870E+04  7.3465E+02  8.4341E+02  5.0452E+02  0.0000E+00
   4.440p -3.4374E+04  0.0000E+00  1.4399E+04 -1.7657E+05  5.0870E+04  3.6169E+03  0.0000E+00  1.3648E+05  0.0000E+00
   8.357m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.6744E-02

  rolling -3.4431E+04  2.9385E+02 -4.1745E+04  6.9390E+03 -5.0759E+04  7.2061E+02  8.3188E+02  5.2207E+02  0.0000E+00
 averages -3.5406E+04  0.0000E+00  1.7550E+04 -1.7447E+05  5.0759E+04  5.0283E+03  0.0000E+00  1.3624E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -5.3480E-01
 ------------------------------------------------------------------------------------------------------------------------
     4450 -3.4420E+04  2.9334E+02 -4.1720E+04  7.1121E+03 -5.0929E+04  7.8395E+02  8.3734E+02  4.7519E+02  0.0000E+00
   4.450p -3.3433E+04  0.0000E+00  1.1642E+04 -1.7683E+05  5.0929E+04  9.7508E+02  0.0000E+00  1.3657E+05  0.0000E+00
   8.372m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  5.4162E-01

  rolling -3.4430E+04  2.9399E+02 -4.1748E+04  6.9538E+03 -5.0769E+04  7.2004E+02  8.2895E+02  5.1855E+02  0.0000E+00
 averages -3.5186E+04  0.0000E+00  1.6901E+04 -1.7467E+05  5.0769E+04  4.5728E+03  0.0000E+00  1.3623E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -4.1477E-01
 ------------------------------------------------------------------------------------------------------------------------
     4460 -3.4422E+04  2.9603E+02 -4.1790E+04  7.1306E+03 -5.0973E+04  6.6623E+02  8.4037E+02  5.4587E+02  0.0000E+00
   4.460p -3.4549E+04  0.0000E+00  1.5116E+04 -1.7711E+05  5.0973E+04  4.3925E+03  0.0000E+00  1.3686E+05  0.0000E+00
   8.391m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -6.9565E-02

  rolling -3.4429E+04  2.9458E+02 -4.1761E+04  6.9735E+03 -5.0790E+04  7.1498E+02  8.2350E+02  5.1745E+02  0.0000E+00
 averages -3.5027E+04  0.0000E+00  1.6457E+04 -1.7495E+05  5.0790E+04  4.3180E+03  0.0000E+00  1.3629E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.2815E-01
 ------------------------------------------------------------------------------------------------------------------------
     4470 -3.4419E+04  2.9280E+02 -4.1706E+04  7.1171E+03 -5.0935E+04  7.0449E+02  8.7787E+02  5.2874E+02  0.0000E+00
   4.470p -3.5330E+04  0.0000E+00  1.7307E+04 -1.7695E+05  5.0935E+04  6.5658E+03  0.0000E+00  1.3676E+05  0.0000E+00
   8.408m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -4.9999E-01

  rolling -3.4428E+04  2.9456E+02 -4.1759E+04  6.9978E+03 -5.0817E+04  7.1832E+02  8.2303E+02  5.1847E+02  0.0000E+00
 averages -3.5065E+04  0.0000E+00  1.6573E+04 -1.7528E+05  5.0817E+04  4.6390E+03  0.0000E+00  1.3640E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.4962E-01
 ------------------------------------------------------------------------------------------------------------------------
 ------------------------------------------------------------------------------------------------------------------------

     step     eng_tot    temp_tot     eng_cfg     eng_vdw     eng_cou     eng_bnd     eng_ang     eng_dih     eng_tet
 time          eng_pv    temp_rot     vir_cfg     vir_vdw     vir_cou     vir_bnd     vir_ang     vir_con     vir_tet
 cpu time      volume    temp_shl     eng_shl     vir_shl       alpha        beta       gamma     vir_pmf       press

 ------------------------------------------------------------------------------------------------------------------------
     4480 -3.4420E+04  3.0001E+02 -4.1887E+04  7.1004E+03 -5.0975E+04  7.0788E+02  7.7712E+02  5.0216E+02  0.0000E+00
   4.480p -3.3821E+04  0.0000E+00  1.3135E+04 -1.7671E+05  5.0975E+04  1.8608E+03  0.0000E+00  1.3701E+05  0.0000E+00
   8.425m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  3.2914E-01

  rolling -3.4427E+04  2.9464E+02 -4.1760E+04  7.0219E+03 -5.0840E+04  7.1999E+02  8.2172E+02  5.1692E+02  0.0000E+00
 averages -3.4981E+04  0.0000E+00  1.6331E+04 -1.7561E+05  5.0840E+04  4.6115E+03  0.0000E+00  1.3649E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.0452E-01
 ------------------------------------------------------------------------------------------------------------------------
     4490 -3.4419E+04  2.9295E+02 -4.1710E+04  7.1263E+03 -5.0966E+04  7.8533E+02  8.2744E+02  5.1653E+02  0.0000E+00
   4.490p -3.4683E+04  0.0000E+00  1.5376E+04 -1.7704E+05  5.0966E+04  4.6702E+03  0.0000E+00  1.3678E+05  0.0000E+00
   8.442m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.4517E-01

  rolling -3.4425E+04  2.9534E+02 -4.1776E+04  7.0463E+03 -5.0867E+04  7.1929E+02  8.1330E+02  5.1292E+02  0.0000E+00
 averages -3.4808E+04  0.0000E+00  1.5850E+04 -1.7594E+05  5.0867E+04  4.3500E+03  0.0000E+00  1.3657E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -2.1017E-01
 ------------------------------------------------------------------------------------------------------------------------
     4500 -3.4419E+04  2.9700E+02 -4.1811E+04  7.1481E+03 -5.0966E+04  7.5449E+02  7.7053E+02  4.8213E+02  0.0000E+00
   4.500p -3.4924E+04  0.0000E+00  1.6298E+04 -1.7731E+05  5.0966E+04  5.7469E+03  0.0000E+00  1.3690E+05  0.0000E+00
   8.459m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -2.7704E-01

  rolling -3.4424E+04  2.9563E+02 -4.1782E+04  7.0716E+03 -5.0891E+04  7.2099E+02  8.0771E+02  5.0872E+02  0.0000E+00
 averages -3.4749E+04  0.0000E+00  1.5691E+04 -1.7629E+05  5.0891E+04  4.4645E+03  0.0000E+00  1.3662E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.7843E-01
 ------------------------------------------------------------------------------------------------------------------------
     4510 -3.4419E+04  2.9518E+02 -4.1766E+04  7.1308E+03 -5.0918E+04  6.7227E+02  8.5806E+02  4.9127E+02  0.0000E+00
   4.510p -3.4044E+04  0.0000E+00  1.3568E+04 -1.7706E+05  5.0918E+04  3.2772E+03  0.0000E+00  1.3643E+05  0.0000E+00
   8.476m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.0593E-01

  rolling -3.4423E+04  2.9552E+02 -4.1778E+04  7.0923E+03 -5.0909E+04  7.2641E+02  8.0667E+02  5.0540E+02  0.0000E+00
 averages -3.4678E+04  0.0000E+00  1.5476E+04 -1.7657E+05  5.0909E+04  4.4852E+03  0.0000E+00  1.3665E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.4019E-01
 ------------------------------------------------------------------------------------------------------------------------
     4520 -3.4419E+04  2.9920E+02 -4.1866E+04  7.0981E+03 -5.0892E+04  6.2461E+02  8.2508E+02  4.7814E+02  0.0000E+00
   4.520p -3.4170E+04  0.0000E+00  1.4148E+04 -1.7665E+05  5.0892E+04  3.4461E+03  0.0000E+00  1.3646E+05  0.0000E+00
   8.493m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.3640E-01

  rolling -3.4422E+04  2.9581E+02 -4.1784E+04  7.1041E+03 -5.0924E+04  7.2560E+02  8.0368E+02  5.0642E+02  0.0000E+00
 averages -3.4542E+04  0.0000E+00  1.5087E+04 -1.7673E+05  5.0924E+04  4.1936E+03  0.0000E+00  1.3670E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -6.6365E-02
 ------------------------------------------------------------------------------------------------------------------------
     4530 -3.4419E+04  2.9333E+02 -4.1719E+04  7.0734E+03 -5.0847E+04  8.1432E+02  7.9871E+02  4.4094E+02  0.0000E+00
   4.530p -3.5284E+04  0.0000E+00  1.7197E+04 -1.7634E+05  5.0847E+04  6.2382E+03  0.0000E+00  1.3645E+05  0.0000E+00
   8.510m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -4.7496E-01

  rolling -3.4421E+04  2.9557E+02 -4.1777E+04  7.1113E+03 -5.0926E+04  7.2564E+02  8.1309E+02  4.9948E+02  0.0000E+00
 averages -3.4463E+04  0.0000E+00  1.4841E+04 -1.7683E+05  5.0926E+04  4.0526E+03  0.0000E+00  1.3670E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -2.3480E-02
 ------------------------------------------------------------------------------------------------------------------------
     4540 -3.4419E+04  2.9716E+02 -4.1814E+04  7.0528E+03 -5.0852E+04  7.1270E+02  7.8556E+02  4.8666E+02  0.0000E+00
   4.540p -3.4390E+04  0.0000E+00  1.4706E+04 -1.7605E+05  5.0852E+04  3.5189E+03  0.0000E+00  1.3639E+05  0.0000E+00
   8.530m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.5735E-02

  rolling -3.4420E+04  2.9567E+02 -4.1779E+04  7.1113E+03 -5.0928E+04  7.2384E+02  8.1762E+02  4.9633E+02  0.0000E+00
 averages -3.4465E+04  0.0000E+00  1.4854E+04 -1.7684E+05  5.0928E+04  4.0734E+03  0.0000E+00  1.3669E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -2.4807E-02
 ------------------------------------------------------------------------------------------------------------------------
     4550 -3.4419E+04  2.9943E+02 -4.1871E+04  7.0405E+03 -5.0798E+04  5.8988E+02  7.6813E+02  5.2805E+02  0.0000E+00
   4.550p -3.3795E+04  0.0000E+00  1.3032E+04 -1.7590E+05  5.0798E+04  1.9443E+03  0.0000E+00  1.3619E+05  0.0000E+00
   8.547m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  3.4273E-01

  rolling -3.4419E+04  2.9574E+02 -4.1780E+04  7.1049E+03 -5.0918E+04  7.1975E+02  8.1393E+02  4.9938E+02  0.0000E+00
 averages -3.4491E+04  0.0000E+00  1.4936E+04 -1.7675E+05  5.0918E+04  4.1192E+03  0.0000E+00  1.3665E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.9207E-02
 ------------------------------------------------------------------------------------------------------------------------
 ------------------------------------------------------------------------------------------------------------------------

     step     eng_tot    temp_tot     eng_cfg     eng_vdw     eng_cou     eng_bnd     eng_ang     eng_dih     eng_tet
 time          eng_pv    temp_rot     vir_cfg     vir_vdw     vir_cou     vir_bnd     vir_ang     vir_con     vir_tet
 cpu time      volume    temp_shl     eng_shl     vir_shl       alpha        beta       gamma     vir_pmf       press

 ------------------------------------------------------------------------------------------------------------------------
     4560 -3.4416E+04  3.0038E+02 -4.1892E+04  7.0418E+03 -5.0835E+04  5.6578E+02  8.4346E+02  4.9160E+02  0.0000E+00
   4.560p -3.4986E+04  0.0000E+00  1.6663E+04 -1.7593E+05  5.0835E+04  5.1222E+03  0.0000E+00  1.3663E+05  0.0000E+00
   8.564m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.1302E-01

  rolling -3.4419E+04  2.9594E+02 -4.1784E+04  7.0969E+03 -5.0904E+04  7.1554E+02  8.1036E+02  4.9751E+02  0.0000E+00
 averages -3.4560E+04  0.0000E+00  1.5154E+04 -1.7665E+05  5.0904E+04  4.2749E+03  0.0000E+00  1.3662E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -7.7422E-02
 ------------------------------------------------------------------------------------------------------------------------
     4570 -3.4411E+04  2.9615E+02 -4.1781E+04  7.0581E+03 -5.0837E+04  6.1387E+02  8.6119E+02  5.2255E+02  0.0000E+00
   4.570p -3.4241E+04  0.0000E+00  1.4234E+04 -1.7612E+05  5.0837E+04  3.1040E+03  0.0000E+00  1.3642E+05  0.0000E+00
   8.580m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  9.2893E-02

  rolling -3.4418E+04  2.9578E+02 -4.1779E+04  7.0895E+03 -5.0893E+04  7.1301E+02  8.1757E+02  4.9328E+02  0.0000E+00
 averages -3.4530E+04  0.0000E+00  1.5062E+04 -1.7655E+05  5.0893E+04  4.1314E+03  0.0000E+00  1.3658E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -6.1995E-02
 ------------------------------------------------------------------------------------------------------------------------
     4580 -3.4413E+04  2.9588E+02 -4.1777E+04  7.0342E+03 -5.0751E+04  6.2623E+02  7.8930E+02  5.2485E+02  0.0000E+00
   4.580p -3.3079E+04  0.0000E+00  1.0726E+04 -1.7581E+05  5.0751E+04 -2.9945E+02  0.0000E+00  1.3608E+05  0.0000E+00
   8.597m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  7.3224E-01

  rolling -3.4417E+04  2.9574E+02 -4.1777E+04  7.0834E+03 -5.0876E+04  7.0141E+02  8.2003E+02  4.9416E+02  0.0000E+00
 averages -3.4417E+04  0.0000E+00  1.4723E+04 -1.7646E+05  5.0876E+04  3.8000E+03  0.0000E+00  1.3651E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.8015E-04
 ------------------------------------------------------------------------------------------------------------------------
     4590 -3.4412E+04  2.9518E+02 -4.1759E+04  7.0533E+03 -5.0796E+04  6.4003E+02  8.0920E+02  5.3444E+02  0.0000E+00
   4.590p -3.4575E+04  0.0000E+00  1.5180E+04 -1.7605E+05  5.0796E+04  4.1753E+03  0.0000E+00  1.3626E+05  0.0000E+00
   8.614m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -8.8990E-02

  rolling -3.4416E+04  2.9514E+02 -4.1761E+04  7.0763E+03 -5.0857E+04  7.0069E+02  8.1944E+02  4.9886E+02  0.0000E+00
 averages -3.4404E+04  0.0000E+00  1.4657E+04 -1.7637E+05  5.0857E+04  3.7250E+03  0.0000E+00  1.3644E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  6.3790E-03
 ------------------------------------------------------------------------------------------------------------------------
     4600 -3.4412E+04  3.0007E+02 -4.1881E+04  7.0290E+03 -5.0772E+04  6.4822E+02  7.1986E+02  4.9374E+02  0.0000E+00
   4.600p -3.5573E+04  0.0000E+00  1.8419E+04 -1.7574E+05  5.0772E+04  7.0372E+03  0.0000E+00  1.3635E+05  0.0000E+00
   8.630m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -6.3713E-01

  rolling -3.4415E+04  2.9490E+02 -4.1755E+04  7.0672E+03 -5.0838E+04  7.0067E+02  8.1727E+02  4.9815E+02  0.0000E+00
 averages -3.4451E+04  0.0000E+00  1.4788E+04 -1.7624E+05  5.0838E+04  3.7999E+03  0.0000E+00  1.3639E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.9889E-02
 ------------------------------------------------------------------------------------------------------------------------
     4610 -3.4411E+04  3.0173E+02 -4.1921E+04  6.9847E+03 -5.0782E+04  5.3635E+02  8.0590E+02  5.3395E+02  0.0000E+00
   4.610p -3.4992E+04  0.0000E+00  1.6760E+04 -1.7514E+05  5.0782E+04  4.7275E+03  0.0000E+00  1.3640E+05  0.0000E+00
   8.647m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.1851E-01

  rolling -3.4414E+04  2.9506E+02 -4.1757E+04  7.0534E+03 -5.0822E+04  6.9277E+02  8.1670E+02  5.0198E+02  0.0000E+00
 averages -3.4554E+04  0.0000E+00  1.5109E+04 -1.7606E+05  5.0822E+04  3.9867E+03  0.0000E+00  1.3636E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -7.7126E-02
 ------------------------------------------------------------------------------------------------------------------------
     4620 -3.4405E+04  2.9449E+02 -4.1735E+04  6.9700E+03 -5.0689E+04  6.8317E+02  7.8951E+02  5.1149E+02  0.0000E+00
   4.620p -3.3914E+04  0.0000E+00  1.3186E+04 -1.7494E+05  5.0689E+04  1.5564E+03  0.0000E+00  1.3588E+05  0.0000E+00
   8.664m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.6951E-01

  rolling -3.4413E+04  2.9513E+02 -4.1758E+04  7.0396E+03 -5.0805E+04  6.8767E+02  8.1577E+02  5.0360E+02  0.0000E+00
 averages -3.4580E+04  0.0000E+00  1.5194E+04 -1.7588E+05  5.0805E+04  3.9451E+03  0.0000E+00  1.3632E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -9.1968E-02
 ------------------------------------------------------------------------------------------------------------------------
     4630 -3.4409E+04  2.9833E+02 -4.1834E+04  7.0117E+03 -5.0761E+04  6.0526E+02  8.0265E+02  5.0668E+02  0.0000E+00
   4.630p -3.5035E+04  0.0000E+00  1.6728E+04 -1.7551E+05  5.0761E+04  5.2861E+03  0.0000E+00  1.3619E+05  0.0000E+00
   8.681m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.4354E-01

  rolling -3.4412E+04  2.9517E+02 -4.1758E+04  7.0296E+03 -5.0791E+04  6.8124E+02  8.1128E+02  5.1046E+02  0.0000E+00
 averages -3.4536E+04  0.0000E+00  1.5066E+04 -1.7575E+05  5.0791E+04  3.7427E+03  0.0000E+00  1.3628E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -6.8325E-02
 ------------------------------------------------------------------------------------------------------------------------
 ------------------------------------------------------------------------------------------------------------------------

     step     eng_tot    temp_tot     eng_cfg     eng_vdw     eng_cou     eng_bnd     eng_ang     eng_dih     eng_tet
 time          eng_pv    temp_rot     vir_cfg     vir_vdw     vir_cou     vir_bnd     vir_ang     vir_con     vir_tet
 cpu time      volume    temp_shl     eng_shl     vir_shl       alpha        beta       gamma     vir_pmf       press

 ------------------------------------------------------------------------------------------------------------------------
     4640 -3.4404E+04  2.9488E+02 -4.1743E+04  7.0561E+03 -5.0785E+04  7.0909E+02  8.1814E+02  4.5864E+02  0.0000E+00
   4.640p -3.5450E+04  0.0000E+00  1.7815E+04 -1.7611E+05  5.0785E+04  6.8473E+03  0.0000E+00  1.3629E+05  0.0000E+00
   8.697m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -5.7388E-01

  rolling -3.4410E+04  2.9504E+02 -4.1753E+04  7.0280E+03 -5.0783E+04  6.7056E+02  8.1762E+02  5.1366E+02  0.0000E+00
 averages -3.4595E+04  0.0000E+00  1.5242E+04 -1.7572E+05  5.0783E+04  3.9223E+03  0.0000E+00  1.3626E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.0171E-01
 ------------------------------------------------------------------------------------------------------------------------
     4650 -3.4405E+04  3.0060E+02 -4.1887E+04  7.0761E+03 -5.0780E+04  5.8541E+02  7.6239E+02  4.6851E+02  0.0000E+00
   4.650p -3.4520E+04  0.0000E+00  1.5306E+04 -1.7634E+05  5.0780E+04  4.6125E+03  0.0000E+00  1.3626E+05  0.0000E+00
   8.714m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -6.2671E-02

  rolling -3.4409E+04  2.9507E+02 -4.1753E+04  7.0303E+03 -5.0779E+04  6.7290E+02  8.1692E+02  5.0630E+02  0.0000E+00
 averages -3.4691E+04  0.0000E+00  1.5535E+04 -1.7575E+05  5.0779E+04  4.2509E+03  0.0000E+00  1.3626E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.5497E-01
 ------------------------------------------------------------------------------------------------------------------------
     4660 -3.4402E+04  2.9663E+02 -4.1785E+04  7.0535E+03 -5.0774E+04  6.1332E+02  8.0431E+02  5.1808E+02  0.0000E+00
   4.660p -3.4483E+04  0.0000E+00  1.5007E+04 -1.7605E+05  5.0774E+04  4.1287E+03  0.0000E+00  1.3616E+05  0.0000E+00
   8.731m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -4.4087E-02

  rolling -3.4408E+04  2.9470E+02 -4.1742E+04  7.0324E+03 -5.0776E+04  6.7536E+02  8.1982E+02  5.0577E+02  0.0000E+00
 averages -3.4703E+04  0.0000E+00  1.5556E+04 -1.7578E+05  5.0776E+04  4.3274E+03  0.0000E+00  1.3623E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.6218E-01
 ------------------------------------------------------------------------------------------------------------------------
     4670 -3.4400E+04  2.9493E+02 -4.1741E+04  7.0489E+03 -5.0774E+04  6.8032E+02  8.1554E+02  4.8792E+02  0.0000E+00
   4.670p -3.4811E+04  0.0000E+00  1.5912E+04 -1.7599E+05  5.0774E+04  4.8777E+03  0.0000E+00  1.3626E+05  0.0000E+00
   8.748m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -2.2518E-01

  rolling -3.4407E+04  2.9489E+02 -4.1746E+04  7.0324E+03 -5.0769E+04  6.7755E+02  8.0770E+02  5.0562E+02  0.0000E+00
 averages -3.4671E+04  0.0000E+00  1.5471E+04 -1.7578E+05  5.0769E+04  4.2712E+03  0.0000E+00  1.3621E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.4496E-01
 ------------------------------------------------------------------------------------------------------------------------
     4680 -3.4401E+04  2.9354E+02 -4.1707E+04  7.0350E+03 -5.0717E+04  7.1600E+02  8.0984E+02  4.4916E+02  0.0000E+00
   4.680p -3.5219E+04  0.0000E+00  1.7066E+04 -1.7580E+05  5.0717E+04  5.9575E+03  0.0000E+00  1.3619E+05  0.0000E+00
   8.765m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -4.4894E-01

  rolling -3.4406E+04  2.9491E+02 -4.1746E+04  7.0322E+03 -5.0764E+04  6.8207E+02  8.0391E+02  5.0044E+02  0.0000E+00
 averages -3.4840E+04  0.0000E+00  1.5983E+04 -1.7577E+05  5.0764E+04  4.7750E+03  0.0000E+00  1.3622E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -2.3845E-01
 ------------------------------------------------------------------------------------------------------------------------
     4690 -3.4399E+04  2.9674E+02 -4.1784E+04  6.9905E+03 -5.0722E+04  6.6029E+02  7.8964E+02  4.9752E+02  0.0000E+00
   4.690p -3.4294E+04  0.0000E+00  1.4455E+04 -1.7521E+05  5.0722E+04  2.8156E+03  0.0000E+00  1.3612E+05  0.0000E+00
   8.782m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  5.7865E-02

  rolling -3.4405E+04  2.9529E+02 -4.1754E+04  7.0293E+03 -5.0760E+04  6.8271E+02  8.0053E+02  4.9306E+02  0.0000E+00
 averages -3.4927E+04  0.0000E+00  1.6266E+04 -1.7573E+05  5.0760E+04  5.0163E+03  0.0000E+00  1.3622E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -2.8671E-01
 ------------------------------------------------------------------------------------------------------------------------
     4700 -3.4395E+04  2.9091E+02 -4.1635E+04  6.9590E+03 -5.0573E+04  6.4378E+02  8.1392E+02  5.2102E+02  0.0000E+00
   4.700p -3.4319E+04  0.0000E+00  1.4254E+04 -1.7479E+05  5.0573E+04  3.0024E+03  0.0000E+00  1.3547E+05  0.0000E+00
   8.799m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  4.1536E-02

  rolling -3.4403E+04  2.9518E+02 -4.1750E+04  7.0213E+03 -5.0746E+04  6.7637E+02  8.0408E+02  4.9406E+02  0.0000E+00
 averages -3.4809E+04  0.0000E+00  1.5910E+04 -1.7563E+05  5.0746E+04  4.6237E+03  0.0000E+00  1.3617E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -2.2262E-01
 ------------------------------------------------------------------------------------------------------------------------
     4710 -3.4394E+04  2.9467E+02 -4.1728E+04  6.9032E+03 -5.0612E+04  6.6831E+02  7.8471E+02  5.2754E+02  0.0000E+00
   4.710p -3.5194E+04  0.0000E+00  1.7068E+04 -1.7407E+05  5.0612E+04  4.7759E+03  0.0000E+00  1.3575E+05  0.0000E+00
   8.816m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -4.3922E-01

  rolling -3.4402E+04  2.9454E+02 -4.1733E+04  7.0145E+03 -5.0724E+04  6.7659E+02  8.0639E+02  4.9445E+02  0.0000E+00
 averages -3.4741E+04  0.0000E+00  1.5679E+04 -1.7554E+05  5.0724E+04  4.4097E+03  0.0000E+00  1.3608E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.8614E-01
 ------------------------------------------------------------------------------------------------------------------------
 ------------------------------------------------------------------------------------------------------------------------

     step     eng_tot    temp_tot     eng_cfg     eng_vdw     eng_cou     eng_bnd     eng_ang     eng_dih     eng_tet
 time          eng_pv    temp_rot     vir_cfg     vir_vdw     vir_cou     vir_bnd     vir_ang     vir_con     vir_tet
 cpu time      volume    temp_shl     eng_shl     vir_shl       alpha        beta       gamma     vir_pmf       press

 ------------------------------------------------------------------------------------------------------------------------
     4720 -3.4392E+04  2.9833E+02 -4.1817E+04  6.8588E+03 -5.0624E+04  6.3402E+02  8.1946E+02  4.9425E+02  0.0000E+00
   4.720p -3.4972E+04  0.0000E+00  1.6590E+04 -1.7349E+05  5.0624E+04  3.5399E+03  0.0000E+00  1.3592E+05  0.0000E+00
   8.832m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.1829E-01

  rolling -3.4400E+04  2.9467E+02 -4.1734E+04  7.0047E+03 -5.0716E+04  6.7634E+02  8.0398E+02  4.9617E+02  0.0000E+00
 averages -3.4825E+04  0.0000E+00  1.5942E+04 -1.7541E+05  5.0716E+04  4.5645E+03  0.0000E+00  1.3607E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -2.3306E-01
 ------------------------------------------------------------------------------------------------------------------------
     4730 -3.4394E+04  2.9707E+02 -4.1788E+04  6.8608E+03 -5.0593E+04  6.2356E+02  8.2353E+02  4.9720E+02  0.0000E+00
   4.730p -3.5144E+04  0.0000E+00  1.7037E+04 -1.7351E+05  5.0593E+04  4.0010E+03  0.0000E+00  1.3595E+05  0.0000E+00
   8.849m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -4.1155E-01

  rolling -3.4399E+04  2.9522E+02 -4.1747E+04  6.9912E+03 -5.0704E+04  6.7078E+02  8.0265E+02  4.9223E+02  0.0000E+00
 averages -3.4883E+04  0.0000E+00  1.6146E+04 -1.7523E+05  5.0704E+04  4.6017E+03  0.0000E+00  1.3607E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -2.6541E-01
 ------------------------------------------------------------------------------------------------------------------------
     4740 -3.4395E+04  2.9284E+02 -4.1684E+04  6.8871E+03 -5.0544E+04  6.9499E+02  7.7972E+02  4.9793E+02  0.0000E+00
   4.740p -3.4616E+04  0.0000E+00  1.5238E+04 -1.7385E+05  5.0544E+04  2.9253E+03  0.0000E+00  1.3562E+05  0.0000E+00
   8.866m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.2101E-01

  rolling -3.4398E+04  2.9541E+02 -4.1751E+04  6.9749E+03 -5.0683E+04  6.6621E+02  7.9721E+02  4.9353E+02  0.0000E+00
 averages -3.4814E+04  0.0000E+00  1.5952E+04 -1.7501E+05  5.0683E+04  4.2599E+03  0.0000E+00  1.3602E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -2.2811E-01
 ------------------------------------------------------------------------------------------------------------------------
     4750 -3.4394E+04  2.9658E+02 -4.1775E+04  6.9127E+03 -5.0551E+04  6.3813E+02  7.5779E+02  4.6680E+02  0.0000E+00
   4.750p -3.4428E+04  0.0000E+00  1.4865E+04 -1.7419E+05  5.0551E+04  2.7705E+03  0.0000E+00  1.3573E+05  0.0000E+00
   8.883m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.8737E-02

  rolling -3.4397E+04  2.9511E+02 -4.1742E+04  6.9577E+03 -5.0659E+04  6.6297E+02  7.9881E+02  4.9681E+02  0.0000E+00
 averages -3.4767E+04  0.0000E+00  1.5800E+04 -1.7479E+05  5.0659E+04  3.9747E+03  0.0000E+00  1.3595E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -2.0304E-01
 ------------------------------------------------------------------------------------------------------------------------
     4760 -3.4391E+04  2.9094E+02 -4.1632E+04  6.9452E+03 -5.0569E+04  7.1095E+02  7.8182E+02  4.9902E+02  0.0000E+00
   4.760p -3.4659E+04  0.0000E+00  1.5285E+04 -1.7461E+05  5.0569E+04  3.7102E+03  0.0000E+00  1.3562E+05  0.0000E+00
   8.899m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.4698E-01

  rolling -3.4396E+04  2.9529E+02 -4.1746E+04  6.9449E+03 -5.0637E+04  6.5967E+02  7.9311E+02  4.9377E+02  0.0000E+00
 averages -3.4747E+04  0.0000E+00  1.5750E+04 -1.7461E+05  5.0637E+04  3.8247E+03  0.0000E+00  1.3590E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.9241E-01
 ------------------------------------------------------------------------------------------------------------------------
     4770 -3.4390E+04  2.9124E+02 -4.1638E+04  6.9905E+03 -5.0598E+04  6.4992E+02  8.4869E+02  4.7051E+02  0.0000E+00
   4.770p -3.5184E+04  0.0000E+00  1.6881E+04 -1.7521E+05  5.0598E+04  5.7640E+03  0.0000E+00  1.3573E+05  0.0000E+00
   8.919m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -4.3617E-01

  rolling -3.4395E+04  2.9491E+02 -4.1735E+04  6.9364E+03 -5.0617E+04  6.5500E+02  7.9682E+02  4.9349E+02  0.0000E+00
 averages -3.4776E+04  0.0000E+00  1.5824E+04 -1.7450E+05  5.0617E+04  3.8673E+03  0.0000E+00  1.3584E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -2.0925E-01
 ------------------------------------------------------------------------------------------------------------------------
     4780 -3.4385E+04  2.9068E+02 -4.1620E+04  7.0082E+03 -5.0663E+04  7.3901E+02  8.3520E+02  4.6100E+02  0.0000E+00
   4.780p -3.4995E+04  0.0000E+00  1.6299E+04 -1.7542E+05  5.0663E+04  4.9827E+03  0.0000E+00  1.3608E+05  0.0000E+00
   8.936m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.3477E-01

  rolling -3.4394E+04  2.9463E+02 -4.1727E+04  6.9327E+03 -5.0607E+04  6.5489E+02  7.9909E+02  4.9323E+02  0.0000E+00
 averages -3.4787E+04  0.0000E+00  1.5846E+04 -1.7445E+05  5.0607E+04  3.8699E+03  0.0000E+00  1.3582E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -2.1594E-01
 ------------------------------------------------------------------------------------------------------------------------
     4790 -3.4386E+04  2.9301E+02 -4.1679E+04  7.0209E+03 -5.0631E+04  6.6304E+02  7.9812E+02  4.7038E+02  0.0000E+00
   4.790p -3.4163E+04  0.0000E+00  1.3917E+04 -1.7557E+05  5.0631E+04  2.9429E+03  0.0000E+00  1.3591E+05  0.0000E+00
   8.953m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.2224E-01

  rolling -3.4393E+04  2.9477E+02 -4.1729E+04  6.9327E+03 -5.0599E+04  6.5172E+02  7.9543E+02  4.9048E+02  0.0000E+00
 averages -3.4743E+04  0.0000E+00  1.5722E+04 -1.7445E+05  5.0599E+04  3.7641E+03  0.0000E+00  1.3581E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.9206E-01
 ------------------------------------------------------------------------------------------------------------------------
 ------------------------------------------------------------------------------------------------------------------------

     step     eng_tot    temp_tot     eng_cfg     eng_vdw     eng_cou     eng_bnd     eng_ang     eng_dih     eng_tet
 time          eng_pv    temp_rot     vir_cfg     vir_vdw     vir_cou     vir_bnd     vir_ang     vir_con     vir_tet
 cpu time      volume    temp_shl     eng_shl     vir_shl       alpha        beta       gamma     vir_pmf       press

 ------------------------------------------------------------------------------------------------------------------------
     4800 -3.4387E+04  2.9349E+02 -4.1692E+04  7.0221E+03 -5.0701E+04  6.2471E+02  8.4891E+02  5.1334E+02  0.0000E+00
   4.800p -3.5259E+04  0.0000E+00  1.7226E+04 -1.7557E+05  5.0701E+04  5.7186E+03  0.0000E+00  1.3638E+05  0.0000E+00
   8.970m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -4.7885E-01

  rolling -3.4392E+04  2.9483E+02 -4.1730E+04  6.9381E+03 -5.0601E+04  6.4785E+02  7.9481E+02  4.9026E+02  0.0000E+00
 averages -3.4795E+04  0.0000E+00  1.5885E+04 -1.7451E+05  5.0601E+04  3.9461E+03  0.0000E+00  1.3585E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -2.2113E-01
 ------------------------------------------------------------------------------------------------------------------------
     4810 -3.4388E+04  2.8913E+02 -4.1584E+04  7.0129E+03 -5.0651E+04  6.6536E+02  8.9648E+02  4.9187E+02  0.0000E+00
   4.810p -3.4821E+04  0.0000E+00  1.5692E+04 -1.7542E+05  5.0651E+04  4.4910E+03  0.0000E+00  1.3597E+05  0.0000E+00
   8.987m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -2.3779E-01

  rolling -3.4391E+04  2.9487E+02 -4.1730E+04  6.9463E+03 -5.0613E+04  6.4351E+02  8.0537E+02  4.8763E+02  0.0000E+00
 averages -3.4837E+04  0.0000E+00  1.6016E+04 -1.7462E+05  5.0613E+04  4.0899E+03  0.0000E+00  1.3593E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -2.4492E-01
 ------------------------------------------------------------------------------------------------------------------------
     4820 -3.4390E+04  2.9217E+02 -4.1662E+04  7.0003E+03 -5.0598E+04  6.2289E+02  8.4519E+02  4.6799E+02  0.0000E+00
   4.820p -3.3997E+04  0.0000E+00  1.3365E+04 -1.7521E+05  5.0598E+04  2.4509E+03  0.0000E+00  1.3552E+05  0.0000E+00
   9.004m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.1568E-01

  rolling -3.4391E+04  2.9459E+02 -4.1723E+04  6.9595E+03 -5.0610E+04  6.3796E+02  8.0700E+02  4.8235E+02  0.0000E+00
 averages -3.4723E+04  0.0000E+00  1.5660E+04 -1.7478E+05  5.0610E+04  3.9287E+03  0.0000E+00  1.3590E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.8223E-01
 ------------------------------------------------------------------------------------------------------------------------
     4830 -3.4394E+04  2.9610E+02 -4.1763E+04  6.9793E+03 -5.0623E+04  6.6617E+02  7.3178E+02  4.8225E+02  0.0000E+00
   4.830p -3.5362E+04  0.0000E+00  1.7643E+04 -1.7492E+05  5.0623E+04  6.0976E+03  0.0000E+00  1.3584E+05  0.0000E+00
   9.021m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -5.3144E-01

  rolling -3.4391E+04  2.9392E+02 -4.1706E+04  6.9731E+03 -5.0611E+04  6.4228E+02  8.0689E+02  4.8314E+02  0.0000E+00
 averages -3.4699E+04  0.0000E+00  1.5557E+04 -1.7494E+05  5.0611E+04  4.0152E+03  0.0000E+00  1.3587E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.6945E-01
 ------------------------------------------------------------------------------------------------------------------------
     4840 -3.4391E+04  2.9643E+02 -4.1769E+04  6.9203E+03 -5.0602E+04  7.4376E+02  7.5136E+02  4.1826E+02  0.0000E+00
   4.840p -3.5386E+04  0.0000E+00  1.7740E+04 -1.7414E+05  5.0602E+04  5.4598E+03  0.0000E+00  1.3581E+05  0.0000E+00
   9.038m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -5.4608E-01

  rolling -3.4390E+04  2.9394E+02 -4.1706E+04  6.9801E+03 -5.0615E+04  6.4836E+02  8.0355E+02  4.7690E+02  0.0000E+00
 averages -3.4765E+04  0.0000E+00  1.5755E+04 -1.7502E+05  5.0615E+04  4.2877E+03  0.0000E+00  1.3587E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -2.0546E-01
 ------------------------------------------------------------------------------------------------------------------------
     4850 -3.4388E+04  2.9564E+02 -4.1746E+04  6.9126E+03 -5.0574E+04  6.4177E+02  8.2891E+02  4.4488E+02  0.0000E+00
   4.850p -3.4799E+04  0.0000E+00  1.5949E+04 -1.7404E+05  5.0574E+04  3.6338E+03  0.0000E+00  1.3578E+05  0.0000E+00
   9.055m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -2.2558E-01

  rolling -3.4390E+04  2.9421E+02 -4.1713E+04  6.9814E+03 -5.0620E+04  6.4979E+02  8.0410E+02  4.7219E+02  0.0000E+00
 averages -3.4816E+04  0.0000E+00  1.5923E+04 -1.7502E+05  5.0620E+04  4.4307E+03  0.0000E+00  1.3589E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -2.3384E-01
 ------------------------------------------------------------------------------------------------------------------------
     4860 -3.4389E+04  2.9742E+02 -4.1791E+04  6.9588E+03 -5.0578E+04  5.7661E+02  7.8287E+02  4.6835E+02  0.0000E+00
   4.860p -3.5073E+04  0.0000E+00  1.6858E+04 -1.7465E+05  5.0578E+04  5.1928E+03  0.0000E+00  1.3574E+05  0.0000E+00
   9.073m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.7573E-01

  rolling -3.4390E+04  2.9407E+02 -4.1709E+04  6.9816E+03 -5.0620E+04  6.4924E+02  8.0888E+02  4.7211E+02  0.0000E+00
 averages -3.4868E+04  0.0000E+00  1.6072E+04 -1.7501E+05  5.0620E+04  4.5672E+03  0.0000E+00  1.3589E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -2.6239E-01
 ------------------------------------------------------------------------------------------------------------------------
     4870 -3.4380E+04  2.8976E+02 -4.1592E+04  6.9966E+03 -5.0603E+04  7.3641E+02  8.0088E+02  4.7725E+02  0.0000E+00
   4.870p -3.5311E+04  0.0000E+00  1.7215E+04 -1.7514E+05  5.0603E+04  5.9770E+03  0.0000E+00  1.3577E+05  0.0000E+00
   9.090m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -5.1072E-01

  rolling -3.4389E+04  2.9435E+02 -4.1715E+04  6.9834E+03 -5.0623E+04  6.5204E+02  8.0316E+02  4.6959E+02  0.0000E+00
 averages -3.4907E+04  0.0000E+00  1.6207E+04 -1.7502E+05  5.0623E+04  4.6838E+03  0.0000E+00  1.3592E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -2.8445E-01
 ------------------------------------------------------------------------------------------------------------------------
 ------------------------------------------------------------------------------------------------------------------------

     step     eng_tot    temp_tot     eng_cfg     eng_vdw     eng_cou     eng_bnd     eng_ang     eng_dih     eng_tet
 time          eng_pv    temp_rot     vir_cfg     vir_vdw     vir_cou     vir_bnd     vir_ang     vir_con     vir_tet
 cpu time      volume    temp_shl     eng_shl     vir_shl       alpha        beta       gamma     vir_pmf       press

 ------------------------------------------------------------------------------------------------------------------------
     4880 -3.4383E+04  2.9590E+02 -4.1748E+04  6.9824E+03 -5.0547E+04  5.2137E+02  8.1746E+02  4.7775E+02  0.0000E+00
   4.880p -3.3764E+04  0.0000E+00  1.2873E+04 -1.7495E+05  5.0547E+04  1.9052E+03  0.0000E+00  1.3537E+05  0.0000E+00
   9.107m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  3.3971E-01

  rolling -3.4388E+04  2.9452E+02 -4.1718E+04  6.9814E+03 -5.0616E+04  6.4401E+02  8.0134E+02  4.7054E+02  0.0000E+00
 averages -3.4835E+04  0.0000E+00  1.6002E+04 -1.7498E+05  5.0616E+04  4.4995E+03  0.0000E+00  1.3586E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -2.4548E-01
 ------------------------------------------------------------------------------------------------------------------------
     4890 -3.4384E+04  2.9524E+02 -4.1732E+04  6.9836E+03 -5.0581E+04  6.5478E+02  7.3475E+02  4.7557E+02  0.0000E+00
   4.890p -3.3649E+04  0.0000E+00  1.2493E+04 -1.7499E+05  5.0581E+04  1.2570E+03  0.0000E+00  1.3564E+05  0.0000E+00
   9.123m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  4.0324E-01

  rolling -3.4388E+04  2.9414E+02 -4.1709E+04  6.9786E+03 -5.0607E+04  6.4331E+02  8.0422E+02  4.7256E+02  0.0000E+00
 averages -3.4760E+04  0.0000E+00  1.5760E+04 -1.7493E+05  5.0607E+04  4.2725E+03  0.0000E+00  1.3581E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -2.0451E-01
 ------------------------------------------------------------------------------------------------------------------------
     4900 -3.4383E+04  2.9349E+02 -4.1687E+04  6.9766E+03 -5.0611E+04  6.6844E+02  8.2067E+02  4.5809E+02  0.0000E+00
   4.900p -3.5216E+04  0.0000E+00  1.7108E+04 -1.7495E+05  5.0611E+04  5.6177E+03  0.0000E+00  1.3583E+05  0.0000E+00
   9.140m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -4.5724E-01

  rolling -3.4387E+04  2.9416E+02 -4.1709E+04  6.9746E+03 -5.0601E+04  6.4519E+02  8.0226E+02  4.6971E+02  0.0000E+00
 averages -3.4739E+04  0.0000E+00  1.5699E+04 -1.7487E+05  5.0601E+04  4.2102E+03  0.0000E+00  1.3576E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.9319E-01
 ------------------------------------------------------------------------------------------------------------------------
     4910 -3.4379E+04  2.9745E+02 -4.1782E+04  6.9494E+03 -5.0555E+04  6.0834E+02  7.5386E+02  4.6152E+02  0.0000E+00
   4.910p -3.5020E+04  0.0000E+00  1.6730E+04 -1.7462E+05  5.0555E+04  4.9713E+03  0.0000E+00  1.3583E+05  0.0000E+00
   9.157m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.5193E-01

  rolling -3.4387E+04  2.9485E+02 -4.1725E+04  6.9690E+03 -5.0591E+04  6.4241E+02  7.8966E+02  4.6507E+02  0.0000E+00
 averages -3.4735E+04  0.0000E+00  1.5721E+04 -1.7480E+05  5.0591E+04  4.2028E+03  0.0000E+00  1.3572E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.9101E-01
 ------------------------------------------------------------------------------------------------------------------------
     4920 -3.4372E+04  2.9699E+02 -4.1764E+04  6.9351E+03 -5.0555E+04  6.0113E+02  7.7631E+02  4.7905E+02  0.0000E+00
   4.920p -3.4588E+04  0.0000E+00  1.5432E+04 -1.7444E+05  5.0555E+04  3.5790E+03  0.0000E+00  1.3574E+05  0.0000E+00
   9.174m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.1866E-01

  rolling -3.4385E+04  2.9492E+02 -4.1726E+04  6.9623E+03 -5.0584E+04  6.4477E+02  7.8548E+02  4.6566E+02  0.0000E+00
 averages -3.4805E+04  0.0000E+00  1.5940E+04 -1.7472E+05  5.0584E+04  4.3498E+03  0.0000E+00  1.3572E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -2.3053E-01
 ------------------------------------------------------------------------------------------------------------------------
     4930 -3.4373E+04  3.0167E+02 -4.1881E+04  6.9319E+03 -5.0652E+04  6.7500E+02  7.3108E+02  4.3326E+02  0.0000E+00
   4.930p -3.5054E+04  0.0000E+00  1.7060E+04 -1.7440E+05  5.0652E+04  4.6341E+03  0.0000E+00  1.3617E+05  0.0000E+00
   9.190m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.7386E-01

  rolling -3.4383E+04  2.9549E+02 -4.1738E+04  6.9566E+03 -5.0585E+04  6.4568E+02  7.8287E+02  4.6264E+02  0.0000E+00
 averages -3.4812E+04  0.0000E+00  1.5994E+04 -1.7465E+05  5.0585E+04  4.3059E+03  0.0000E+00  1.3576E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -2.3525E-01
 ------------------------------------------------------------------------------------------------------------------------
     4940 -3.4370E+04  2.9482E+02 -4.1707E+04  6.9406E+03 -5.0532E+04  6.3982E+02  7.8256E+02  4.6141E+02  0.0000E+00
   4.940p -3.5054E+04  0.0000E+00  1.6728E+04 -1.7451E+05  5.0532E+04  5.2185E+03  0.0000E+00  1.3548E+05  0.0000E+00
   9.207m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.7547E-01

  rolling -3.4381E+04  2.9574E+02 -4.1742E+04  6.9553E+03 -5.0582E+04  6.4321E+02  7.8133E+02  4.6057E+02  0.0000E+00
 averages -3.4774E+04  0.0000E+00  1.5900E+04 -1.7465E+05  5.0582E+04  4.2037E+03  0.0000E+00  1.3576E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -2.1573E-01
 ------------------------------------------------------------------------------------------------------------------------
     4950 -3.4371E+04  2.9795E+02 -4.1787E+04  6.9254E+03 -5.0563E+04  5.3322E+02  8.3540E+02  4.8223E+02  0.0000E+00
   4.950p -3.4400E+04  0.0000E+00  1.4918E+04 -1.7432E+05  5.0563E+04  3.0577E+03  0.0000E+00  1.3561E+05  0.0000E+00
   9.222m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.5876E-02

  rolling -3.4379E+04  2.9560E+02 -4.1737E+04  6.9578E+03 -5.0579E+04  6.3670E+02  7.8135E+02  4.6699E+02  0.0000E+00
 averages -3.4758E+04  0.0000E+00  1.5851E+04 -1.7469E+05  5.0579E+04  4.2154E+03  0.0000E+00  1.3575E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -2.0798E-01
 ------------------------------------------------------------------------------------------------------------------------
 ------------------------------------------------------------------------------------------------------------------------

     step     eng_tot    temp_tot     eng_cfg     eng_vdw     eng_cou     eng_bnd     eng_ang     eng_dih     eng_tet
 time          eng_pv    temp_rot     vir_cfg     vir_vdw     vir_cou     vir_bnd     vir_ang     vir_con     vir_tet
 cpu time      volume    temp_shl     eng_shl     vir_shl       alpha        beta       gamma     vir_pmf       press

 ------------------------------------------------------------------------------------------------------------------------
     4960 -3.4367E+04  2.9487E+02 -4.1706E+04  6.9037E+03 -5.0451E+04  5.8471E+02  8.0966E+02  4.4686E+02  0.0000E+00
   4.960p -3.4065E+04  0.0000E+00  1.3771E+04 -1.7404E+05  5.0451E+04  2.1920E+03  0.0000E+00  1.3517E+05  0.0000E+00
   9.238m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.6589E-01

  rolling -3.4377E+04  2.9558E+02 -4.1734E+04  6.9554E+03 -5.0572E+04  6.3564E+02  7.8220E+02  4.6520E+02  0.0000E+00
 averages -3.4679E+04  0.0000E+00  1.5620E+04 -1.7467E+05  5.0572E+04  4.0083E+03  0.0000E+00  1.3571E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.6588E-01
 ------------------------------------------------------------------------------------------------------------------------
     4970 -3.4365E+04  2.9553E+02 -4.1721E+04  6.9059E+03 -5.0503E+04  5.6734E+02  8.1755E+02  4.9100E+02  0.0000E+00
   4.970p -3.5293E+04  0.0000E+00  1.7495E+04 -1.7405E+05  5.0503E+04  5.2559E+03  0.0000E+00  1.3579E+05  0.0000E+00
   9.257m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -5.0943E-01

  rolling -3.4375E+04  2.9545E+02 -4.1728E+04  6.9476E+03 -5.0560E+04  6.2856E+02  7.8975E+02  4.6533E+02  0.0000E+00
 averages -3.4623E+04  0.0000E+00  1.5451E+04 -1.7458E+05  5.0560E+04  3.7982E+03  0.0000E+00  1.3567E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.3620E-01
 ------------------------------------------------------------------------------------------------------------------------
     4980 -3.4361E+04  2.9183E+02 -4.1625E+04  6.8969E+03 -5.0424E+04  5.8187E+02  8.2815E+02  4.9256E+02  0.0000E+00
   4.980p -3.5195E+04  0.0000E+00  1.7026E+04 -1.7394E+05  5.0424E+04  5.3244E+03  0.0000E+00  1.3522E+05  0.0000E+00
   9.274m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -4.5742E-01

  rolling -3.4373E+04  2.9512E+02 -4.1718E+04  6.9391E+03 -5.0549E+04  6.3126E+02  7.9230E+02  4.6816E+02  0.0000E+00
 averages -3.4724E+04  0.0000E+00  1.5745E+04 -1.7448E+05  5.0549E+04  4.0042E+03  0.0000E+00  1.3567E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.9296E-01
 ------------------------------------------------------------------------------------------------------------------------
     4990 -3.4368E+04  2.9509E+02 -4.1712E+04  6.8842E+03 -5.0427E+04  6.3783E+02  7.3618E+02  4.5669E+02  0.0000E+00
   4.990p -3.4543E+04  0.0000E+00  1.5215E+04 -1.7378E+05  5.0427E+04  3.2850E+03  0.0000E+00  1.3528E+05  0.0000E+00
   9.291m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -9.6207E-02

  rolling -3.4371E+04  2.9528E+02 -4.1720E+04  6.9299E+03 -5.0535E+04  6.2929E+02  7.8763E+02  4.6773E+02  0.0000E+00
 averages -3.4840E+04  0.0000E+00  1.6106E+04 -1.7437E+05  5.0535E+04  4.2919E+03  0.0000E+00  1.3564E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -2.5753E-01
 ------------------------------------------------------------------------------------------------------------------------
     5000 -3.4368E+04  2.9411E+02 -4.1688E+04  6.9011E+03 -5.0471E+04  6.2302E+02  8.0405E+02  4.5418E+02  0.0000E+00
   5.000p -3.4732E+04  0.0000E+00  1.5731E+04 -1.7401E+05  5.0471E+04  3.9099E+03  0.0000E+00  1.3537E+05  0.0000E+00
   9.308m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.9967E-01

  rolling -3.4369E+04  2.9527E+02 -4.1718E+04  6.9203E+03 -5.0520E+04  6.2788E+02  7.8730E+02  4.6595E+02  0.0000E+00
 averages -3.4861E+04  0.0000E+00  1.6174E+04 -1.7425E+05  5.0520E+04  4.2926E+03  0.0000E+00  1.3561E+05  0.0000E+00
           1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -2.7003E-01
 ------------------------------------------------------------------------------------------------------------------------


 run terminating. elapsed cpu time =   5.58461E+02, job time =   2.000h, close time =  100.00s



 run terminated after    5000 steps. final averages calculated over    5000 steps.


 ------------------------------------------------------------------------------------------------------------------------

     step     eng_tot    temp_tot     eng_cfg     eng_vdw     eng_cou     eng_bnd     eng_ang     eng_dih     eng_tet
 time          eng_pv    temp_rot     vir_cfg     vir_vdw     vir_cou     vir_bnd     vir_ang     vir_con     vir_tet
 cpu time      volume    temp_shl     eng_shl     vir_shl       alpha        beta       gamma     vir_pmf       press

 ------------------------------------------------------------------------------------------------------------------------
     5000 -3.4389E+04  2.9744E+02 -4.1792E+04  7.7163E+03 -5.2659E+04  1.0073E+03  1.3972E+03  7.4691E+02  0.0000E+00
   5.000p -3.4457E+04  0.0000E+00  1.5010E+04 -1.8561E+05  5.2659E+04  6.7793E+03  0.0000E+00  1.4118E+05  0.0000E+00
   9.313m  1.2491E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.7332E-02

  r.m.s.   2.0724E+03  1.7115E+01  1.7574E+03  5.0098E+02  1.3971E+03  4.0149E+02  1.4315E+03  2.0543E+02  0.0000E+00
 fluctn.   3.6581E+03  0.0000E+00  5.7513E+03  7.1297E+03  1.3971E+03  4.1591E+03  0.0000E+00  3.5668E+03  0.0000E+00
           3.4380E-10  0.0000E+00  0.0000E+00  0.0000E+00  1.4390E-13  1.4390E-13  1.4390E-13  0.0000E+00  1.1249E+00
 ------------------------------------------------------------------------------------------------------------------------


            Approximate 3D Diffusion  coefficients (10^-9 m^2 / s)

            atom        D 
            O          1.4495E+01
            CS         5.6149E+01
            N          1.1681E+01
            H          1.0016E+01
            CH         9.4819E+00
            CZ         1.4169E+01
            C3         1.7547E+01
            C          1.0301E+01
            CQ         3.7728E+01
            C2         6.0644E+00
            CK         4.2224E+00
            HK         6.4760E+00
            NA         2.9363E+00
            CN         3.8137E+00
            CB         1.6573E+00
            OH         9.4093E+00
            HO         1.3907E+01
            OW         1.7574E+00
            HW         1.9123E+00


                Average pressure tensor                                       r.m.s. fluctuations 

          -1.1772E-01 -2.3758E-02 -3.8125E-02                          1.0013E+00  3.9105E-01  3.7568E-01
          -2.3758E-02  6.5586E-02  5.5592E-03                          3.9105E-01  1.4670E+00  3.6363E-01
          -3.8125E-02  5.5592E-03 -5.9861E-02                          3.7568E-01  3.6363E-01  1.3905E+00

            trace/3.  -3.7332E-02


 sample of final configuration

      i       x(i)        y(i)        z(i)       vx(i)       vy(i)       vz(i)       fx(i)       fy(i)       fz(i)


      1  2.7383E+01  9.6193E+00  1.8461E+01 -9.4506E+00 -7.0575E+00 -1.1387E+01  4.9572E+03 -2.8438E+03 -9.1263E+03
    621  8.9979E+00  1.3771E+01  1.1267E+01  2.4344E+00 -6.0635E+00 -4.8282E+00 -1.0747E+03  1.5109E+03  1.2860E+03
   1241  6.1801E+00  1.8095E+00 -9.9588E+00 -1.6290E+01 -3.4621E+00 -8.7617E+00  7.2671E+02 -8.2996E+01 -5.1794E+02
   1861  6.2200E+00 -1.1287E+01 -1.7758E+01 -1.8265E+00  4.0842E+00 -2.1141E+00  2.4058E+02  4.0358E+03 -2.0007E+03
   2481  2.4476E+01  2.0409E+00  2.1958E+01 -8.1806E-01 -3.5232E+00  9.9686E+00  4.7584E+01  4.3713E+02 -1.6532E+03
   3101  9.2143E+00  1.1677E+01  9.2194E+00 -6.4452E+00  8.8389E+00 -2.9072E+00  4.4553E+02 -3.4764E+02 -2.0582E+02
   3721  2.0133E+01  1.4902E+01 -5.3016E+00  4.4466E+00  2.4963E+00 -1.0654E+00 -1.3271E+03 -2.5781E+03 -2.9698E+02
   4341  1.7345E+01  5.8866E+00 -6.9251E+00 -2.8564E+00  1.1394E+01  5.3411E+00  7.9581E+02 -7.2699E+02 -4.1450E+02
   4961  2.6469E+01 -2.0710E+01  8.7109E+00  2.0113E+00 -3.8624E+00  2.3741E+00  2.4700E+02  4.3384E+02 -7.8844E+01
   5581  2.3687E+01 -6.5006E+00 -1.4445E+01  1.4718E+00  4.8083E+00 -2.9540E+00  1.2895E+03  4.7991E+00  1.6105E+03
   6201  2.0697E+01 -7.7340E-01 -1.8112E+01 -6.1124E+00  9.5291E+00 -6.0828E+00 -5.0190E+02  4.6288E+02  4.7560E+01
   6821 -1.1151E+01  6.9298E+00  9.8901E+00 -2.3718E-01  3.7547E+00 -1.0333E+00 -1.1077E+03 -3.7654E+02 -4.3923E+02
   7441 -1.7876E+01  1.6998E+01 -8.7293E+00 -3.8713E-01  1.3506E+00 -2.1995E+00  3.4185E+01  9.2538E+02  3.3084E+03
   8061 -1.0786E+01  1.2486E+01 -3.9282E+00  1.0955E+01 -5.8400E+00  2.8485E+00  1.8272E+03  3.0210E+02  3.3111E+02
   8681 -8.1082E+00  2.2440E+01  8.7496E+00 -1.1288E+00 -4.9566E+00 -6.7812E+00  8.9760E+02  2.2881E+03  1.2230E+03
   9301 -2.3750E+01 -8.8499E+00 -7.2103E+00  6.3551E-01  3.8983E+00 -8.2685E+00 -2.5479E+03  7.1611E+02  3.3589E+03
   9921 -8.0846E+00 -3.9268E+00  2.0137E+01 -1.7631E+00 -1.4340E+00  9.4984E+00 -1.1869E+02  2.7485E+02 -2.5447E+02
  10541 -4.4570E+00  2.0495E+01  1.1321E+01  8.8332E+00 -4.1159E+00  2.7289E-01  2.4708E+02 -4.0245E+01 -2.2001E+02
  11161 -5.6893E+00  8.1877E+00  1.5981E+00 -7.8856E-01  9.0164E-01 -5.7657E+00 -2.6044E+03 -5.5897E+02  3.6046E+00
  11781 -1.9110E+00 -2.1267E+01 -6.8931E+00 -1.6452E-01 -9.9520E-01 -8.1894E+00 -4.6012E+02  8.5617E+02 -1.3693E+03

 time elapsed since job start =         558.778 seconds

