
                    DL_POLY Version 2.20

                              Running on   32 nodes


 ************************************************************************************************************************
 ************************************************************************************************************************
 ************************************************************************************************************************
 ***************     DL_POLY BENCHMARK 4: SODIUM CHLORIDE WITH EWALD SUM (27000 IONS)                     ***************
 ************************************************************************************************************************
 ************************************************************************************************************************
 ************************************************************************************************************************


 SIMULATION CONTROL PARAMETERS


 simulation temperature           5.0000E+02

 selected number of timesteps          200

 selected number of timesteps          200

 simulation timestep              1.0000E-03

 multiple timestep interval              5

 real space cut off               2.4000E+01

 primary neighbour cut off        1.2000E+01

 real space cut off (vdw)         1.2000E+01

 border width of Verlet shell     1.0000E+00

 Ewald sum  precision             1.0000E-06

 Electrostatics : Ewald sum  

 Ewald convergence parameter      1.2812E-01
 Ewald kmax1 kmax2 kmax3        14   14   14

 Berendsen thermostat
 thermostat relaxation time       1.0000E-02

 data printing interval                 10

 statistics file interval               10

 equilibration included in overall averages

 user allocated job time (h)      1.0000

 job closure time        (s)     100.000


SYSTEM SPECIFICATION

 energy units=dl_poly internal units 


 number of molecular types               1

 molecular species type                  1


 name of species:             SODIUM CHLORIDE                         

 number of molecules                    27

 number of atoms/sites                1000


 atomic characteristics:

                      site     name          mass        charge    repeat    freeze

                         1     Na+         22.98980     1.00000       500         0
                       501     Cl-         35.45300    -1.00000       500         0


 number of specified pair potentials         3


                atom 1  atom 2      key                              parameters


                Na+     Na+       bhm      2.54435E+03  3.15450E+00  2.34000E+00  1.01170E+04  4.81770E+03
                Na+     Cl-       bhm      2.03548E+03  3.15450E+00  2.75500E+00  6.74480E+04  8.37080E+04
                Cl-     Cl-       bhm      1.52661E+03  3.15450E+00  3.17000E+00  6.98570E+05  1.40320E+06

 configuration file name: 

          DL_POLY BENCHMARK 4: SODIUM CHLORIDE WITH EWALD SUM (27000 IONS)                


 selected image convention               2


 simulation cell vectors


                        98.781280    0.000000    0.000000
                         0.000000   98.781280    0.000000
                         0.000000    0.000000   98.781280


 system volume            963882.173393    


 link cell algorithm in use


 total degrees of freedom                     80997.
 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)


      1 -3.6439E+01 -1.9851E+01 -3.6603E+01  8.6147E+00 -1.8563E+00 -4.4407E+00
   1351 -3.2406E+01 -3.5063E+01  4.1576E+01 -3.7055E+00 -5.0332E+00  7.0598E+00
   2701 -2.2262E+01 -3.6258E+01  2.2935E+01 -3.4048E+00 -2.6777E+00 -7.1804E-01
   4051 -3.0002E+01 -3.0482E+01  2.2093E+00 -3.0205E+00 -2.9748E+00 -3.0355E+00
   5401 -2.2051E+01 -3.3778E+01 -1.5867E+01 -2.9798E+00 -1.6114E-01  9.1403E-01
   6751 -2.0149E+01 -2.2984E+01 -3.5703E+01  1.9870E+00 -5.9579E-01 -6.8476E+00
   8101 -2.4899E+01 -2.8502E+01  4.1581E+01 -7.8407E+00 -2.8185E+00  6.1589E-01
   9451 -3.3176E+01 -3.7615E+01  3.7916E+01 -3.1786E+00  2.5455E+00 -1.2849E+01
  10801 -3.2131E+01 -3.6732E+01  1.5604E+01  3.3104E-01  3.1511E+00 -1.1275E+00
  12151 -3.4210E+01 -2.7356E+01 -1.4721E+01  2.8525E+00  4.9172E+00 -2.3898E+00
  13501 -2.9193E+01 -2.8347E+01 -3.1771E+01  2.5185E-01  8.6093E-01  3.0614E+00
  14851 -2.1077E+01 -3.2241E+01 -4.9205E+01 -1.8026E+00  3.2087E+00 -4.9395E+00
  16201 -3.1555E+01 -2.2937E+01  3.0221E+01  7.3830E+00 -3.6915E+00 -2.8836E+00
  17551 -2.9271E+01 -3.8199E+01  8.8550E+00  3.7003E+00  3.4618E+00 -3.4872E+00
  18901 -3.6100E+01 -3.1584E+01 -1.7357E+00 -5.1532E-01  4.2267E+00 -3.9230E+00
  20251 -2.3324E+01 -3.1294E+01 -2.0672E+01 -4.1152E+00 -6.6038E+00  3.9209E+00
  21601 -3.8837E+01 -2.8973E+01 -4.3225E+01 -6.8919E-01  5.8142E-01  9.2045E+00
  22951 -3.1758E+01 -2.6542E+01  3.8462E+01 -1.2302E+01  2.0233E+00  4.9628E+00
  24301 -3.6500E+01 -2.3926E+01  1.5448E+01  8.7419E+00 -2.7080E+00 -4.4048E-02
  25651 -2.4794E+01 -2.3126E+01 -3.0861E+00 -2.2711E+00  4.9381E+00 -3.4773E+00


long range correction for: vdw energy    -0.194829E+06
                         : vdw pressure  -0.664214E-01

 time elapsed since job start =           6.593 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 -9.6248E+08  5.0012E+02 -9.7932E+08  1.0427E+08 -1.0836E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
   1.000f -9.9931E+08  0.0000E+00  1.4418E+08 -9.3934E+08  1.0835E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
   7.288s  9.6388E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -6.2626E+00

  rolling -9.6248E+08  5.0012E+02 -9.7932E+08  1.0427E+08 -1.0836E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -9.9931E+08  0.0000E+00  1.4418E+08 -9.3934E+08  1.0835E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           9.6388E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -6.2626E+00
 ------------------------------------------------------------------------------------------------------------------------
       10 -9.6263E+08  5.1038E+02 -9.7982E+08  1.0384E+08 -1.0837E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
  10.000f -1.0001E+09  0.0000E+00  1.4677E+08 -9.3683E+08  1.0836E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
   9.000s  9.6388E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -6.3701E+00

  rolling -9.6253E+08  5.0461E+02 -9.7952E+08  1.0410E+08 -1.0836E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -9.9961E+08  0.0000E+00  1.4522E+08 -9.3834E+08  1.0836E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           9.6388E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -6.3043E+00
 ------------------------------------------------------------------------------------------------------------------------
       20 -9.6321E+08  5.2313E+02 -9.8083E+08  1.0300E+08 -1.0838E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
  20.000f -1.0021E+09  0.0000E+00  1.5199E+08 -9.3178E+08  1.0838E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
  11.155s  9.6388E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -6.6175E+00

  rolling -9.6272E+08  5.1125E+02 -9.7993E+08  1.0374E+08 -1.0837E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -1.0004E+09  0.0000E+00  1.4740E+08 -9.3621E+08  1.0836E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           9.6388E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -6.4025E+00
 ------------------------------------------------------------------------------------------------------------------------
       30 -9.6407E+08  5.2693E+02 -9.8181E+08  1.0238E+08 -1.0842E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
  30.000f -1.0043E+09  0.0000E+00  1.5623E+08 -9.2791E+08  1.0841E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
  14.266s  9.6388E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -6.8430E+00

  rolling -9.6303E+08  5.1618E+02 -9.8041E+08  1.0337E+08 -1.0838E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -1.0014E+09  0.0000E+00  1.4977E+08 -9.3396E+08  1.0837E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           9.6388E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -6.5179E+00
 ------------------------------------------------------------------------------------------------------------------------
       40 -9.6493E+08  5.2325E+02 -9.8255E+08  1.0221E+08 -1.0848E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
  40.000f -1.0058E+09  0.0000E+00  1.5790E+08 -9.2681E+08  1.0847E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
  16.434s  9.6388E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -6.9517E+00

  rolling -9.6341E+08  5.1846E+02 -9.8087E+08  1.0309E+08 -1.0840E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -1.0023E+09  0.0000E+00  1.5167E+08 -9.3224E+08  1.0839E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           9.6388E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -6.6168E+00
 ------------------------------------------------------------------------------------------------------------------------
       50 -9.6561E+08  5.1728E+02 -9.8303E+08  1.0241E+08 -1.0854E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
  50.000f -1.0065E+09  0.0000E+00  1.5741E+08 -9.2797E+08  1.0854E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
  18.590s  9.6388E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -6.9470E+00

  rolling -9.6380E+08  5.1877E+02 -9.8126E+08  1.0293E+08 -1.0842E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -1.0031E+09  0.0000E+00  1.5289E+08 -9.3125E+08  1.0841E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           9.6388E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -6.6848E+00
 ------------------------------------------------------------------------------------------------------------------------
       60 -9.6610E+08  5.1228E+02 -9.8335E+08  1.0276E+08 -1.0861E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
  60.000f -1.0066E+09  0.0000E+00  1.5586E+08 -9.3020E+08  1.0861E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
  21.368s  9.6388E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -6.8783E+00

  rolling -9.6415E+08  5.1803E+02 -9.8159E+08  1.0287E+08 -1.0845E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -1.0037E+09  0.0000E+00  1.5351E+08 -9.3090E+08  1.0844E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           9.6388E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -6.7227E+00
 ------------------------------------------------------------------------------------------------------------------------
       70 -9.6647E+08  5.0993E+02 -9.8364E+08  1.0309E+08 -1.0867E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
  70.000f -1.0065E+09  0.0000E+00  1.5439E+08 -9.3228E+08  1.0867E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
  23.536s  9.6388E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -6.8039E+00

  rolling -9.6446E+08  5.1699E+02 -9.8186E+08  1.0289E+08 -1.0847E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -1.0041E+09  0.0000E+00  1.5372E+08 -9.3097E+08  1.0847E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           9.6388E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -6.7389E+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 -9.6680E+08  5.1027E+02 -9.8398E+08  1.0327E+08 -1.0873E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
  80.000f -1.0066E+09  0.0000E+00  1.5372E+08 -9.3348E+08  1.0872E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
  25.698s  9.6388E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -6.7642E+00

  rolling -9.6473E+08  5.1611E+02 -9.8211E+08  1.0293E+08 -1.0850E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -1.0044E+09  0.0000E+00  1.5375E+08 -9.3123E+08  1.0850E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           9.6388E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -6.7438E+00
 ------------------------------------------------------------------------------------------------------------------------
       90 -9.6718E+08  5.1199E+02 -9.8442E+08  1.0330E+08 -1.0877E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
  90.000f -1.0070E+09  0.0000E+00  1.5391E+08 -9.3375E+08  1.0877E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
  28.431s  9.6388E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -6.7687E+00

  rolling -9.6498E+08  5.1556E+02 -9.8234E+08  1.0297E+08 -1.0853E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -1.0047E+09  0.0000E+00  1.5375E+08 -9.3150E+08  1.0853E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           9.6388E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -6.7460E+00
 ------------------------------------------------------------------------------------------------------------------------
      100 -9.6761E+08  5.1299E+02 -9.8488E+08  1.0326E+08 -1.0881E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 100.000f -1.0076E+09  0.0000E+00  1.5446E+08 -9.3362E+08  1.0881E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
  30.597s  9.6388E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -6.7961E+00

  rolling -9.6523E+08  5.1527E+02 -9.8258E+08  1.0300E+08 -1.0856E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -1.0049E+09  0.0000E+00  1.5380E+08 -9.3172E+08  1.0855E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           9.6388E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -6.7497E+00
 ------------------------------------------------------------------------------------------------------------------------
      110 -9.6803E+08  5.1193E+02 -9.8527E+08  1.0325E+08 -1.0885E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 110.000f -1.0081E+09  0.0000E+00  1.5478E+08 -9.3367E+08  1.0885E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
  33.368s  9.6388E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -6.8181E+00

  rolling -9.6576E+08  5.1607E+02 -9.8313E+08  1.0291E+08 -1.0860E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -1.0058E+09  0.0000E+00  1.5474E+08 -9.3125E+08  1.0860E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           9.6388E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -6.8002E+00
 ------------------------------------------------------------------------------------------------------------------------
      120 -9.6839E+08  5.0978E+02 -9.8556E+08  1.0326E+08 -1.0888E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 120.000f -1.0086E+09  0.0000E+00  1.5485E+08 -9.3391E+08  1.0888E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
  35.537s  9.6388E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -6.8303E+00

  rolling -9.6629E+08  5.1535E+02 -9.8364E+08  1.0290E+08 -1.0865E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -1.0065E+09  0.0000E+00  1.5527E+08 -9.3122E+08  1.0865E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           9.6388E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -6.8327E+00
 ------------------------------------------------------------------------------------------------------------------------
      130 -9.6869E+08  5.0791E+02 -9.8579E+08  1.0324E+08 -1.0890E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 130.000f -1.0090E+09  0.0000E+00  1.5500E+08 -9.3396E+08  1.0890E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
  37.686s  9.6388E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -6.8462E+00

  rolling -9.6678E+08  5.1362E+02 -9.8408E+08  1.0296E+08 -1.0870E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -1.0070E+09  0.0000E+00  1.5531E+08 -9.3167E+08  1.0870E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           9.6388E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -6.8417E+00
 ------------------------------------------------------------------------------------------------------------------------
      140 -9.6894E+08  5.0647E+02 -9.8600E+08  1.0317E+08 -1.0892E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 140.000f -1.0093E+09  0.0000E+00  1.5533E+08 -9.3377E+08  1.0891E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
  40.061s  9.6388E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -6.8703E+00

  rolling -9.6721E+08  5.1180E+02 -9.8444E+08  1.0306E+08 -1.0875E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -1.0074E+09  0.0000E+00  1.5509E+08 -9.3235E+08  1.0874E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           9.6388E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -6.8362E+00
 ------------------------------------------------------------------------------------------------------------------------
      150 -9.6913E+08  5.0497E+02 -9.8614E+08  1.0310E+08 -1.0892E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 150.000f -1.0097E+09  0.0000E+00  1.5559E+08 -9.3358E+08  1.0892E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
  42.223s  9.6388E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -6.8907E+00

  rolling -9.6758E+08  5.1037E+02 -9.8476E+08  1.0314E+08 -1.0879E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -1.0077E+09  0.0000E+00  1.5486E+08 -9.3299E+08  1.0878E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           9.6388E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -6.8287E+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 -9.6927E+08  5.0362E+02 -9.8623E+08  1.0307E+08 -1.0893E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 160.000f -1.0099E+09  0.0000E+00  1.5568E+08 -9.3356E+08  1.0892E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
  44.370s  9.6388E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -6.9008E+00

  rolling -9.6791E+08  5.0935E+02 -9.8506E+08  1.0319E+08 -1.0883E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -1.0081E+09  0.0000E+00  1.5476E+08 -9.3343E+08  1.0882E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           9.6388E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -6.8271E+00
 ------------------------------------------------------------------------------------------------------------------------
      170 -9.6938E+08  5.0309E+02 -9.8632E+08  1.0304E+08 -1.0894E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 170.000f -1.0100E+09  0.0000E+00  1.5575E+08 -9.3354E+08  1.0893E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
  47.501s  9.6388E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -6.9071E+00

  rolling -9.6821E+08  5.0860E+02 -9.8534E+08  1.0320E+08 -1.0885E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -1.0084E+09  0.0000E+00  1.5483E+08 -9.3364E+08  1.0885E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           9.6388E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -6.8339E+00
 ------------------------------------------------------------------------------------------------------------------------
      180 -9.6948E+08  5.0295E+02 -9.8641E+08  1.0301E+08 -1.0894E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 180.000f -1.0101E+09  0.0000E+00  1.5586E+08 -9.3349E+08  1.0893E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
  49.672s  9.6388E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -6.9135E+00

  rolling -9.6849E+08  5.0791E+02 -9.8559E+08  1.0318E+08 -1.0888E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -1.0088E+09  0.0000E+00  1.5502E+08 -9.3369E+08  1.0887E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           9.6388E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -6.8472E+00
 ------------------------------------------------------------------------------------------------------------------------
      190 -9.6957E+08  5.0253E+02 -9.8649E+08  1.0300E+08 -1.0895E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 190.000f -1.0102E+09  0.0000E+00  1.5581E+08 -9.3361E+08  1.0894E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
  52.429s  9.6388E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -6.9123E+00

  rolling -9.6874E+08  5.0707E+02 -9.8582E+08  1.0315E+08 -1.0890E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -1.0091E+09  0.0000E+00  1.5523E+08 -9.3367E+08  1.0889E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           9.6388E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -6.8622E+00
 ------------------------------------------------------------------------------------------------------------------------
      200 -9.6964E+08  5.0191E+02 -9.8654E+08  1.0302E+08 -1.0896E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 200.000f -1.0102E+09  0.0000E+00  1.5554E+08 -9.3396E+08  1.0895E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
  54.604s  9.6388E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -6.8992E+00

  rolling -9.6896E+08  5.0602E+02 -9.8600E+08  1.0313E+08 -1.0891E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -1.0094E+09  0.0000E+00  1.5538E+08 -9.3368E+08  1.0891E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           9.6388E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -6.8745E+00
 ------------------------------------------------------------------------------------------------------------------------


 run terminating. elapsed cpu time =   5.46040E+01, job time =   1.000h, close time =  100.00s



 run terminated after     200 steps. final averages calculated over     200 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

 ------------------------------------------------------------------------------------------------------------------------
      200 -9.6709E+08  5.1065E+02 -9.8429E+08  1.0306E+08 -1.0874E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 200.000f -1.0072E+09  0.0000E+00  1.5459E+08 -9.3270E+08  1.0873E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
  55.241s  9.6388E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -6.8121E+00

  r.m.s.   2.2407E+06  7.1199E+00  2.0838E+06  4.0281E+05  2.0978E+06  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 fluctn.   2.9225E+06  0.0000E+00  2.7326E+06  2.6119E+06  2.0936E+06  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           2.6210E-10  0.0000E+00  0.0000E+00  0.0000E+00  1.3619E-14  1.3619E-14  1.3619E-14  0.0000E+00  1.5336E-01
 ------------------------------------------------------------------------------------------------------------------------


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

            atom        D 
            Na+        3.5073E+00
            Cl-        3.2622E+00


                Average pressure tensor                                       r.m.s. fluctuations 

          -7.2225E+00  1.1215E+00 -9.6115E-01                          3.3582E-01  1.2864E-01  5.0251E-01
           1.1215E+00 -6.3548E+00  2.3736E-01                          1.2864E-01  2.3386E-01  4.2515E-01
          -9.6115E-01  2.3736E-01 -6.8590E+00                          5.0251E-01  4.2515E-01  1.6319E-01

            trace/3.  -6.8121E+00


 sample of final configuration

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


      1 -3.6467E+01 -1.9492E+01 -3.7941E+01 -1.0433E+01  6.0620E-01 -5.6616E+00 -2.8984E+03 -3.3998E+02  4.1902E+01
   1351 -3.2467E+01 -3.4933E+01  4.1527E+01 -1.9035E+00  7.9642E+00 -6.4866E-01 -5.5971E+02  4.3853E+03  5.0545E+02
   2701 -2.1834E+01 -3.6217E+01  2.2637E+01 -2.7505E+00  2.3250E-01  3.8970E+00 -6.4316E+03  1.9396E+03  1.1154E+03
   4051 -3.0378E+01 -3.1241E+01  1.6430E+00  9.1302E-01 -8.5530E+00  4.3973E+00  3.1514E+02  3.7312E+03 -3.9371E+02
   5401 -2.2815E+01 -3.3310E+01 -1.5866E+01  4.8491E-01  4.3421E-01 -1.5632E+00  3.4369E+03 -1.0407E+03  1.7744E+03
   6751 -2.0198E+01 -2.3414E+01 -3.5857E+01 -2.4916E+00 -2.6426E+00 -1.3217E+00  3.6141E+03  1.3160E+03 -1.2403E+03
   8101 -2.4517E+01 -2.8172E+01  4.1900E+01  7.1473E-02  8.5166E-01 -2.4373E+00 -4.0713E+03 -3.0929E+03  1.2598E+02
   9451 -3.2689E+01 -3.7417E+01  3.6755E+01 -3.8315E+00 -8.7291E-01 -2.1741E+00 -7.2410E+03 -1.7824E+03  7.9256E+03
  10801 -3.1534E+01 -3.6905E+01  1.4882E+01  8.5898E+00 -3.5512E+00 -5.4772E+00 -2.9023E+03 -5.8220E+02  1.0984E+03
  12151 -3.4573E+01 -2.7042E+01 -1.5311E+01 -1.1893E-01  7.4682E+00 -5.8039E-01  3.7780E+03 -2.4322E+03  2.6197E+03
  13501 -2.8423E+01 -2.8234E+01 -3.1652E+01  3.1807E+00 -3.0287E-01  1.6645E+00 -1.9063E+03  1.4733E+03  1.9225E+03
  14851 -2.1221E+01 -3.1779E+01 -4.9304E+01 -4.0967E-01 -1.7654E+00  7.1582E+00 -5.0908E+03 -1.1714E+04  4.3251E+03
  16201 -3.1044E+01 -2.2724E+01  3.0620E+01  6.6443E+00  4.9387E-01 -3.5111E+00 -7.2356E+02 -6.6999E+02  3.4622E+03
  17551 -2.9344E+01 -3.8518E+01  8.4737E+00  6.7196E-01 -1.1935E+01 -4.0974E+00 -2.2727E+03 -2.1298E+03  1.8477E+03
  18901 -3.7014E+01 -3.2849E+01 -1.9299E+00 -1.8424E+00 -4.9401E+00 -1.6030E+00  3.2394E+03  1.3428E+03 -2.2195E+03
  20251 -2.2963E+01 -3.0897E+01 -2.0347E+01 -4.2991E+00  1.3009E+00  1.1520E+00 -1.1919E+03 -2.7650E+03  1.6190E+03
  21601 -3.8822E+01 -2.8529E+01 -4.3404E+01 -1.5967E+00  2.6467E+00 -6.7560E+00  4.6383E+01 -9.7801E+02  3.8626E+02
  22951 -3.2142E+01 -2.6073E+01  3.8504E+01 -8.0751E+00  6.4464E-02 -2.4173E+00 -7.3688E+03 -5.2038E+03 -1.9529E+03
  24301 -3.6346E+01 -2.3998E+01  1.5666E+01 -1.1443E+00 -2.2683E+00  4.6391E+00 -6.5160E+03 -4.5758E+02 -3.2026E+03
  25651 -2.4875E+01 -2.2957E+01 -3.8533E+00  1.3147E+00  5.4144E+00 -4.5691E+00  2.3724E+03  2.2606E+03 -9.3217E+02

 time elapsed since job start =          55.241 seconds

