 ******************************************************************
 *************  stfc/ccp5  program  library  package  ** D ********
 *************  daresbury laboratory general purpose  *** L *******
 **         **  classical molecular dynamics program  **** \ ******
 ** DL_POLY **  authors:   i.t.todorov   &   w.smith  ***** P *****
 **         **  version:  4.07    /    january  2015  ****** O ****
 *************  execution on            8    node(s)  ******* L ***
 *************  contributors' list:                   ******** Y **
 *************  ------------------------------------  *************
 *************  i.j.bush, r.davidchak,                *************
 *************  m.a.seaton, a.v.brukhno               *************
 ******************************************************************

 ******************************************************************
 ****  ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~  ****
 ****  Please do cite `J. Mater. Chem.', 16, 1911-1918 (2006)  ****
 ****  ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^  ****
 ****  when publishing research data obtained using DL_POLY_4  ****
 ****  ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ ****
 ******************************************************************


 I/O read method: parallel by using MPI-I/O (assumed)
 I/O readers (assumed)                   4
 I/O read batch size (assumed)     2000000
 I/O read buffer size (assumed)      20000
 I/O parallel read error checking off (assumed)

 I/O write method: parallel by using MPI-I/O (assumed)
 I/O write type: data sorting on (assumed)
 I/O writers (assumed)                   8
 I/O write batch size (assumed)    2000000
 I/O write buffer size (assumed)     20000
 I/O parallel write error checking off (assumed)


 node/domain decomposition (x,y,z):      2     2     2

 cutoff driven limit on largest possible decomposition:   512 nodes/domains (8,8,8)

 cutoff driven limit on largest balanced decomposition:    64 nodes/domains (4,4,4)

 link-cell decomposition 1 (x,y,z):      4     4     4

 *** pre-scanning stage (set_bounds) DONE ***

 time elapsed since job start:        0.123 sec

 **********************************************************************************************************************************
 **********************************************************************************************************************************
 **********************************************************************************************************************************
 ************************     SODIUM CHLORIDE WITH (27000 IONS)                                            ************************
 **********************************************************************************************************************************
 **********************************************************************************************************************************
 **********************************************************************************************************************************


 SIMULATION CONTROL PARAMETERS

 scaled restart requested (starting a new simulation)

 simulation temperature (K)          5.0000E+02

 equilibration period (steps)          200

 selected number of timesteps          200

 real space cutoff (Angs)            1.2000E+01

 vdw cutoff (Angs)                   1.2000E+01

 Electrostatics : Smooth Particle Mesh Ewald
 Ewald sum precision                 1.0000E-06
 Ewald convergence parameter (A^-1)  2.6506E-01
 Ewald kmax1 kmax2 kmax3   (x2)    54   54   54
 DaFT adjusted kmax values (x2)    54   54   54
 B-spline interpolation order            8

 Integration : Velocity Verlet
 Ensemble : NVT Berendsen
 thermostat relaxation time (ps)     1.0000E-02

 data printing interval (steps)         10

 statistics file interval               10

 equilibration included in overall averages

 Extended Coulombic eXclusion : NO

 fixed simulation timestep (ps)      1.0000E-03

 data dumping interval (steps)        1000

 allocated job run time   (s)        1.0000E+02

 allocated job close time (s)        1.0000E+01


 SYSTEM SPECIFICATION

 energy units = dl_poly internal units (10 J/mol)


 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+           22.989800       1.000000       500         0
                501    Cl-           35.453000      -1.000000       500         0


 total number of molecules              27

 total number of sites                1000


 number of specified vdw potentials                3

       pair     atom 1  atom 2     key                              parameters

          1     Na+     Na+        bhm           2544.350000            3.154500            2.340000        10117.000000         4817.700000
          2     Na+     Cl-        bhm           2035.480000            3.154500            2.755000        67448.000000        83708.000000
          3     Cl-     Cl-        bhm           1526.610000            3.154500            3.170000       698570.000000      1403200.000000

 configuration file name: 

          SODIUM CHLORIDE WITH EWALD SUM (27000 IONS)                             


 selected image convention               2


 simulation cell vectors

       98.7812800000        0.0000000000        0.0000000000
        0.0000000000       98.7812800000        0.0000000000
        0.0000000000        0.0000000000       98.7812800000


 system volume            963882.173393    

 *** all reading and connectivity checks DONE ***

 time elapsed since job start:        0.139 sec


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

 *** initialisation and haloing DONE ***

 time elapsed since job start:        0.141 sec

 //==============================================================\\
 ||                                                              ||
 ||           SUMMARY  OF  TOPOLOGICAL  DECOMPOSITION            ||
 ||                                                              ||
 ||--------------------------------------------------------------||
 ||  INTERACTION  OR  TYPE  |  GRAND TOTAL | Fully/Partly FROZEN ||
 ||-------------------------+--------------+---------------------||
 ||  all particles/sites    |       27000  |  F            0     ||
 ||  free particles         |       27000  |  F            0     ||
 ||  core-shell units       |           0  |  P            0     ||
 ||  constraint bond units  |           0  |  F            0     ||
 ||  PMF units              |           0  |  P         NONE     ||
 ||  rigid body units       |           0  |  F            0     ||
 ||  tethered atom units    |           0  |  F            0     ||
 ||  chemical bond units    |           0  |  F            0     ||
 ||  bond angle units       |           0  |  F            0     ||
 ||  dihedral angle units   |           0  |  F            0     ||
 ||  inversion angle units  |           0  |  F            0     ||
 \\==============================================================//


 *** bookkeeping DONE ***

 time elapsed since job start:        0.141 sec


 degrees of freedom break-down list
 ----------------------------------
 free particles               81000
 centre of mass                  -3
 non-periodicity                  0
 frozen free particles            0
 shell-pseudo                     0
 constrained                      0
 RB translational                 0
 RB rotational                    0
 ----------------------------------
 total (real)                 80997

 *** temperature setting DONE ***

 time elapsed since job start:        0.142 sec


 sample of starting configuration on node zero

        i       x(i)        y(i)        z(i)       vx(i)       vy(i)       vz(i)


        1 -3.6439E+01 -1.9851E+01 -3.6603E+01 -1.1515E+01  5.1629E-01 -6.7342E+00
     2031 -2.3329E+01 -1.5332E+01 -1.9420E+01 -4.6322E+00 -7.3275E+00 -3.1924E+00
     3881 -3.2528E+01 -1.3499E+01 -3.3255E+01 -1.3549E+00  1.1926E+00  2.6144E-02
     5407 -2.2946E+00 -1.4021E+01 -1.5867E+01  2.9936E+00 -3.3294E-02  5.4682E+00
     6906 -2.0107E+01 -1.9462E+01 -1.2882E+01 -2.1009E-01  3.7304E+00 -3.7904E+00
     8297 -6.1593E+00 -4.3494E+01 -1.9029E+01 -5.2882E+00  6.1567E+00  5.8829E+00
     9776 -3.5287E+01 -3.5474E+01 -6.4715E+00 -2.4916E+00  2.2036E+00 -1.6639E+00
    11356 -2.5242E+01 -1.2610E+01 -4.4011E+01 -4.9111E+00 -1.9683E+00 -1.0194E+00
    12881 -3.2675E+01 -6.6655E+00 -3.2129E+01  6.1625E+00  2.8010E+00  7.9262E-01
    14271 -2.3995E+01 -4.7407E+01 -2.8276E+01 -8.3395E+00  1.3719E+00  1.6808E+00
    15626 -3.6973E+01 -2.2936E+01 -2.6537E+01  3.4793E+00 -1.4546E+00  5.2392E+00
    16777 -1.6158E+01 -2.5286E+01 -1.0219E+01  2.0747E+00  7.1724E+00 -4.3997E+00
    17800 -4.3792E+01 -4.4361E+01 -8.6935E+00  3.5535E+00  3.7347E+00  3.8260E+00
    19255 -4.7372E+01 -3.2194E+01 -2.0689E+01  5.0761E+00 -6.2258E-01  7.0182E+00
    20396 -1.9810E+01 -4.0922E+01 -2.4661E+01 -8.6563E+00  3.7184E+00 -1.3274E-01
    21731 -3.1237E+01 -1.3093E+01 -4.2997E+01 -3.3187E+00  3.8346E+00 -2.0491E+00
    22797 -1.5136E+01 -4.8186E+01 -3.7211E-01  3.0832E+00 -1.9250E-01 -5.6500E+00
    23906 -2.3554E+01 -9.0429E+00 -2.2667E+00 -1.3867E+00 -3.2520E+00  1.3963E+00
    25027 -1.7019E+01 -2.4373E+01 -1.6286E+01 -3.2119E-01 -5.3337E+00  5.4053E+00
    26005 -4.1536E+01 -2.9732E+01 -2.3877E+01  8.7127E+00  2.5771E+00  1.6359E+00



 time elapsed since job start:        0.142 sec

 forces evaluated at (re)start for VV integration...

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

          step     eng_tot    temp_tot     eng_cfg     eng_src     eng_cou     eng_bnd     eng_ang     eng_dih     eng_tet
      time(ps)      eng_pv    temp_rot     vir_cfg     vir_src     vir_cou     vir_bnd     vir_ang     vir_con     vir_tet
      cpu  (s)      volume    temp_shl     eng_shl     vir_shl       alpha        beta       gamma     vir_pmf       press

 ----------------------------------------------------------------------------------------------------------------------------------
             0 -9.6250E+08  5.0000E+02 -9.7933E+08  1.0427E+08 -1.0836E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
       0.00000 -9.9930E+08  0.0000E+00  1.4408E+08 -9.3934E+08  1.0834E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
         0.206  9.6388E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -6.2574E+00

       rolling  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
      averages  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
                0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 ----------------------------------------------------------------------------------------------------------------------------------
 ----------------------------------------------------------------------------------------------------------------------------------

          step     eng_tot    temp_tot     eng_cfg     eng_src     eng_cou     eng_bnd     eng_ang     eng_dih     eng_tet
      time(ps)      eng_pv    temp_rot     vir_cfg     vir_src     vir_cou     vir_bnd     vir_ang     vir_con     vir_tet
      cpu  (s)      volume    temp_shl     eng_shl     vir_shl       alpha        beta       gamma     vir_pmf       press

 ----------------------------------------------------------------------------------------------------------------------------------
             1 -9.6250E+08  5.0000E+02 -9.7933E+08  1.0427E+08 -1.0836E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
       0.00100 -9.9930E+08  0.0000E+00  1.4409E+08 -9.3933E+08  1.0834E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
         0.267  9.6388E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -6.2580E+00

       rolling -9.6250E+08  5.0000E+02 -9.7933E+08  1.0427E+08 -1.0836E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
      averages -9.9930E+08  0.0000E+00  1.4409E+08 -9.3933E+08  1.0834E+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 -6.2580E+00
 ----------------------------------------------------------------------------------------------------------------------------------
            10 -9.6261E+08  5.0767E+02 -9.7970E+08  1.0392E+08 -1.0836E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
       0.01000 -9.9997E+08  0.0000E+00  1.4627E+08 -9.3717E+08  1.0834E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
         0.812  9.6388E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -6.3523E+00

       rolling -9.6253E+08  5.0307E+02 -9.7947E+08  1.0413E+08 -1.0836E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
      averages -9.9955E+08  0.0000E+00  1.4492E+08 -9.3851E+08  1.0834E+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 -6.2933E+00
 ----------------------------------------------------------------------------------------------------------------------------------
            20 -9.6315E+08  5.1959E+02 -9.8065E+08  1.0311E+08 -1.0838E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
       0.02000 -1.0019E+09  0.0000E+00  1.5134E+08 -9.3224E+08  1.0836E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
         1.419  9.6388E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -6.5941E+00

       rolling -9.6270E+08  5.0881E+02 -9.7983E+08  1.0381E+08 -1.0836E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
      averages -1.0003E+09  0.0000E+00  1.4695E+08 -9.3652E+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 -6.3861E+00
 ----------------------------------------------------------------------------------------------------------------------------------
            30 -9.6402E+08  5.2459E+02 -9.8168E+08  1.0244E+08 -1.0841E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
       0.03000 -1.0042E+09  0.0000E+00  1.5594E+08 -9.2800E+08  1.0839E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
         2.025  9.6388E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -6.8356E+00

       rolling -9.6301E+08  5.1355E+02 -9.8030E+08  1.0344E+08 -1.0837E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
      averages -1.0012E+09  0.0000E+00  1.4930E+08 -9.3426E+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 -6.5016E+00
 ----------------------------------------------------------------------------------------------------------------------------------
            40 -9.6491E+08  5.2263E+02 -9.8251E+08  1.0218E+08 -1.0847E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
       0.04000 -1.0059E+09  0.0000E+00  1.5825E+08 -9.2626E+08  1.0845E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
         2.633  9.6388E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -6.9738E+00

       rolling -9.6338E+08  5.1615E+02 -9.8076E+08  1.0315E+08 -1.0839E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
      averages -1.0022E+09  0.0000E+00  1.5133E+08 -9.3240E+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 -6.6067E+00
 ----------------------------------------------------------------------------------------------------------------------------------
            50 -9.6565E+08  5.1733E+02 -9.8307E+08  1.0230E+08 -1.0854E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
       0.05000 -1.0068E+09  0.0000E+00  1.5826E+08 -9.2694E+08  1.0852E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
         3.242  9.6388E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -6.9945E+00

       rolling -9.6377E+08  5.1688E+02 -9.8118E+08  1.0296E+08 -1.0841E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
      averages -1.0031E+09  0.0000E+00  1.5275E+08 -9.3122E+08  1.0840E+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 -6.6841E+00
 ----------------------------------------------------------------------------------------------------------------------------------
            60 -9.6619E+08  5.1226E+02 -9.8344E+08  1.0261E+08 -1.0861E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
       0.06000 -1.0070E+09  0.0000E+00  1.5702E+08 -9.2885E+08  1.0859E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
         3.851  9.6388E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -6.9439E+00

       rolling -9.6414E+08  5.1647E+02 -9.8153E+08  1.0288E+08 -1.0844E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
      averages -1.0037E+09  0.0000E+00  1.5356E+08 -9.3067E+08  1.0842E+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 -6.7317E+00
 ----------------------------------------------------------------------------------------------------------------------------------
            70 -9.6659E+08  5.0976E+02 -9.8376E+08  1.0287E+08 -1.0866E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
       0.07000 -1.0071E+09  0.0000E+00  1.5589E+08 -9.3056E+08  1.0865E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
         4.461  9.6388E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -6.8892E+00

       rolling -9.6447E+08  5.1564E+02 -9.8183E+08  1.0286E+08 -1.0847E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
      averages -1.0042E+09  0.0000E+00  1.5396E+08 -9.3056E+08  1.0845E+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 -6.7574E+00
 ----------------------------------------------------------------------------------------------------------------------------------
 ----------------------------------------------------------------------------------------------------------------------------------

          step     eng_tot    temp_tot     eng_cfg     eng_src     eng_cou     eng_bnd     eng_ang     eng_dih     eng_tet
      time(ps)      eng_pv    temp_rot     vir_cfg     vir_src     vir_cou     vir_bnd     vir_ang     vir_con     vir_tet
      cpu  (s)      volume    temp_shl     eng_shl     vir_shl       alpha        beta       gamma     vir_pmf       press

 ----------------------------------------------------------------------------------------------------------------------------------
            80 -9.6695E+08  5.0977E+02 -9.8412E+08  1.0298E+08 -1.0871E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
       0.08000 -1.0074E+09  0.0000E+00  1.5559E+08 -9.3133E+08  1.0869E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
         5.071  9.6388E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -6.8721E+00

       rolling -9.6476E+08  5.1488E+02 -9.8209E+08  1.0287E+08 -1.0850E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
      averages -1.0046E+09  0.0000E+00  1.5417E+08 -9.3062E+08  1.0848E+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 -6.7723E+00
 ----------------------------------------------------------------------------------------------------------------------------------
            90 -9.6733E+08  5.1062E+02 -9.8453E+08  1.0297E+08 -1.0875E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
       0.09000 -1.0079E+09  0.0000E+00  1.5596E+08 -9.3135E+08  1.0873E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
         5.682  9.6388E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -6.8903E+00

       rolling -9.6502E+08  5.1437E+02 -9.8234E+08  1.0288E+08 -1.0852E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
      averages -1.0049E+09  0.0000E+00  1.5435E+08 -9.3070E+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 -6.7842E+00
 ----------------------------------------------------------------------------------------------------------------------------------
           100 -9.6774E+08  5.1097E+02 -9.8495E+08  1.0292E+08 -1.0879E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
       0.10000 -1.0084E+09  0.0000E+00  1.5651E+08 -9.3117E+08  1.0877E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
         6.293  9.6388E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -6.9201E+00

       rolling -9.6528E+08  5.1402E+02 -9.8258E+08  1.0289E+08 -1.0855E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
      averages -1.0053E+09  0.0000E+00  1.5454E+08 -9.3076E+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 -6.7965E+00
 ----------------------------------------------------------------------------------------------------------------------------------
           110 -9.6814E+08  5.1039E+02 -9.8533E+08  1.0290E+08 -1.0882E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
       0.11000 -1.0090E+09  0.0000E+00  1.5688E+08 -9.3117E+08  1.0880E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
         6.905  9.6388E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -6.9429E+00

       rolling -9.6582E+08  5.1479E+02 -9.8315E+08  1.0277E+08 -1.0859E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
      averages -1.0062E+09  0.0000E+00  1.5572E+08 -9.3002E+08  1.0857E+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 -6.8605E+00
 ----------------------------------------------------------------------------------------------------------------------------------
           120 -9.6851E+08  5.0904E+02 -9.8565E+08  1.0290E+08 -1.0885E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
       0.12000 -1.0094E+09  0.0000E+00  1.5696E+08 -9.3140E+08  1.0884E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
         7.519  9.6388E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -6.9529E+00

       rolling -9.6637E+08  5.1430E+02 -9.8368E+08  1.0271E+08 -1.0864E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
      averages -1.0070E+09  0.0000E+00  1.5652E+08 -9.2970E+08  1.0862E+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 -6.9076E+00
 ----------------------------------------------------------------------------------------------------------------------------------
           130 -9.6880E+08  5.0685E+02 -9.8587E+08  1.0295E+08 -1.0888E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
       0.13000 -1.0097E+09  0.0000E+00  1.5670E+08 -9.3193E+08  1.0886E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
         8.133  9.6388E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -6.9464E+00

       rolling -9.6687E+08  5.1279E+02 -9.8414E+08  1.0273E+08 -1.0869E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
      averages -1.0076E+09  0.0000E+00  1.5680E+08 -9.2989E+08  1.0867E+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 -6.9294E+00
 ----------------------------------------------------------------------------------------------------------------------------------
           140 -9.6901E+08  5.0450E+02 -9.8600E+08  1.0301E+08 -1.0890E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
       0.14000 -1.0098E+09  0.0000E+00  1.5624E+08 -9.3258E+08  1.0888E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
         8.747  9.6388E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -6.9292E+00

       rolling -9.6731E+08  5.1095E+02 -9.8452E+08  1.0280E+08 -1.0873E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
      averages -1.0081E+09  0.0000E+00  1.5670E+08 -9.3044E+08  1.0871E+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 -6.9309E+00
 ----------------------------------------------------------------------------------------------------------------------------------
           150 -9.6915E+08  5.0343E+02 -9.8610E+08  1.0301E+08 -1.0891E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
       0.15000 -1.0099E+09  0.0000E+00  1.5612E+08 -9.3280E+08  1.0889E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
         9.363  9.6388E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -6.9264E+00

       rolling -9.6769E+08  5.0934E+02 -9.8484E+08  1.0288E+08 -1.0877E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
      averages -1.0084E+09  0.0000E+00  1.5647E+08 -9.3107E+08  1.0875E+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 -6.9241E+00
 ----------------------------------------------------------------------------------------------------------------------------------
 ----------------------------------------------------------------------------------------------------------------------------------

          step     eng_tot    temp_tot     eng_cfg     eng_src     eng_cou     eng_bnd     eng_ang     eng_dih     eng_tet
      time(ps)      eng_pv    temp_rot     vir_cfg     vir_src     vir_cou     vir_bnd     vir_ang     vir_con     vir_tet
      cpu  (s)      volume    temp_shl     eng_shl     vir_shl       alpha        beta       gamma     vir_pmf       press

 ----------------------------------------------------------------------------------------------------------------------------------
           160 -9.6928E+08  5.0357E+02 -9.8624E+08  1.0290E+08 -1.0891E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
       0.16000 -1.0102E+09  0.0000E+00  1.5660E+08 -9.3234E+08  1.0889E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
         9.979  9.6388E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -6.9535E+00

       rolling -9.6801E+08  5.0825E+02 -9.8513E+08  1.0293E+08 -1.0881E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
      averages -1.0087E+09  0.0000E+00  1.5635E+08 -9.3153E+08  1.0879E+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 -6.9210E+00
 ----------------------------------------------------------------------------------------------------------------------------------
           170 -9.6941E+08  5.0343E+02 -9.8636E+08  1.0275E+08 -1.0891E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
       0.17000 -1.0105E+09  0.0000E+00  1.5726E+08 -9.3167E+08  1.0889E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
        10.597  9.6388E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -6.9910E+00

       rolling -9.6831E+08  5.0754E+02 -9.8540E+08  1.0294E+08 -1.0883E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
      averages -1.0091E+09  0.0000E+00  1.5641E+08 -9.3174E+08  1.0881E+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 -6.9273E+00
 ----------------------------------------------------------------------------------------------------------------------------------
           180 -9.6952E+08  5.0254E+02 -9.8645E+08  1.0268E+08 -1.0891E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
       0.18000 -1.0107E+09  0.0000E+00  1.5752E+08 -9.3141E+08  1.0889E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
        11.215  9.6388E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -7.0093E+00

       rolling -9.6858E+08  5.0687E+02 -9.8564E+08  1.0291E+08 -1.0886E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
      averages -1.0094E+09  0.0000E+00  1.5659E+08 -9.3178E+08  1.0884E+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 -6.9400E+00
 ----------------------------------------------------------------------------------------------------------------------------------
           190 -9.6960E+08  5.0175E+02 -9.8650E+08  1.0270E+08 -1.0892E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
       0.19000 -1.0108E+09  0.0000E+00  1.5729E+08 -9.3171E+08  1.0890E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
        11.834  9.6388E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -6.9990E+00

       rolling -9.6882E+08  5.0606E+02 -9.8586E+08  1.0288E+08 -1.0887E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
      averages -1.0097E+09  0.0000E+00  1.5676E+08 -9.3180E+08  1.0886E+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 -6.9526E+00
 ----------------------------------------------------------------------------------------------------------------------------------
           200 -9.6966E+08  5.0171E+02 -9.8656E+08  1.0277E+08 -1.0893E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
       0.20000 -1.0107E+09  0.0000E+00  1.5676E+08 -9.3237E+08  1.0891E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
        12.453  9.6388E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -6.9696E+00

       rolling -9.6902E+08  5.0513E+02 -9.8603E+08  1.0286E+08 -1.0889E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
      averages -1.0100E+09  0.0000E+00  1.5683E+08 -9.3188E+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 -6.9603E+00
 ----------------------------------------------------------------------------------------------------------------------------------

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


 run terminating...  elapsed cpu time:       12.454 sec, job time:      100.000 sec, close time:       10.000 sec



 sample of final configuration on node zero

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


        1 -3.6309E+01 -1.9938E+01 -3.7724E+01  6.9844E+00  3.9307E+00 -1.1283E+01 -6.7284E+03  4.4341E+03 -4.3631E+03
     2026 -2.3239E+01 -3.4763E+01 -1.9338E+01  4.0559E+00  6.3618E-01  5.3271E+00  3.0624E+03 -5.3766E+03  2.9469E+03
     3781 -3.4422E+01 -9.4979E+00 -1.3223E+01  4.6290E+00  1.0337E+00 -2.7077E+00  9.4598E+02 -2.6768E+03  2.4236E+03
     5377 -2.7659E+00 -3.3921E+01 -3.5669E+01  7.2702E+00  8.5595E-01  3.0139E+00  1.8064E+02 -7.3768E+02  3.9156E+03
     6796 -2.0260E+01 -4.3292E+01 -1.5989E+01  3.1157E+00 -1.5970E+00 -4.5034E-01  1.5388E+03  1.6369E+02  2.7648E+02
     8252 -6.2811E+00 -2.4001E+01 -3.8723E+01 -6.7178E+00  4.5637E+00  1.8149E+00 -2.9041E+03  6.8530E+02 -4.0761E+02
     9531 -3.5077E+01 -1.4343E+01 -1.0158E+01 -2.2119E+00 -3.7018E+00  2.0078E+00  1.4163E+03  1.6791E+03 -1.6581E+03
    11151 -2.2256E+01 -3.3916E+01 -1.1224E+01 -9.5936E+00  4.9768E+00  8.6537E-01  8.4663E+02 -2.1450E+03  2.3336E+03
    12726 -3.3378E+01 -3.7515E+01 -4.8663E+01  1.5258E+00  3.8529E+00  7.7383E-01  1.5044E+03 -3.3457E+03  3.2391E+03
    14031 -2.4086E+01 -1.0770E+01 -1.3406E+01 -1.0460E+00 -1.3262E-01  2.2047E+00  2.7336E+02  1.3661E+03 -1.7689E+03
    15356 -3.7274E+01 -2.1061E-01 -4.6525E+01 -1.9081E+00  1.4877E+00  4.6257E+00 -3.0007E+03 -2.5499E+03 -9.8431E+02
    16521 -3.2236E+01 -4.1519E+01 -3.0636E+01 -3.1166E+00  1.5655E-01 -2.8842E+00 -3.9355E+02  2.2240E+03 -1.1687E+03
    17535 -4.8879E+01 -1.8077E+01 -1.0467E+01 -9.6849E-01 -1.8653E+00 -8.5634E-01  2.0224E+03  8.2634E+01 -3.4747E+03
    19030 -4.4690E+01 -3.5947E+01 -2.2275E+00 -3.4758E+00  1.8177E+00  7.0014E+00 -2.4263E+03 -1.6677E+03 -1.9083E+03
    20126 -2.1702E+01 -3.3920E+01 -2.2830E+01 -1.1128E+00 -1.0602E+00  2.0907E+00 -2.0220E+02 -4.6266E+03 -5.3901E+02
    21282 -1.8707E+01 -1.2344E+01 -3.9946E+00 -5.2822E+00 -7.3794E+00  1.0632E+01  1.7801E+03  7.8634E+02  8.7708E+01
    22425 -4.8499E+01 -4.6466E+01 -1.8998E+01 -2.9483E-01  3.2916E-01 -3.4904E-01  1.2151E+03  1.9735E+03  7.5458E+02
    23621 -2.6123E+01 -4.6370E+01 -4.6285E+01 -3.7685E+00  3.7948E+00  4.6997E+00  1.5868E+02 -2.2550E+03  1.8581E+03
    24746 -3.1932E+01 -4.4664E+01 -4.6960E+01  2.8534E+00  1.9907E+00 -3.8370E+00 -1.6744E+03  1.4073E+03 -1.1702E+03
    25675 -4.4651E+01 -4.3272E+01 -2.5822E+00  1.6329E+00  4.4119E-01  2.9146E+00 -3.5408E+03  1.7426E+03  8.6018E+02


 run terminated after      200 steps (     0.200 ps), final averages calculated over      200 steps (     0.199 ps).


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

          step     eng_tot    temp_tot     eng_cfg     eng_src     eng_cou     eng_bnd     eng_ang     eng_dih     eng_tet
      time(ps)      eng_pv    temp_rot     vir_cfg     vir_src     vir_cou     vir_bnd     vir_ang     vir_con     vir_tet
      cpu  (s)      volume    temp_shl     eng_shl     vir_shl       alpha        beta       gamma     vir_pmf       press

 ----------------------------------------------------------------------------------------------------------------------------------
           200 -9.6715E+08  5.0958E+02 -9.8431E+08  1.0288E+08 -1.0872E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
       0.19900 -1.0076E+09  0.0000E+00  1.5568E+08 -9.3132E+08  1.0870E+09  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
        12.618  9.6388E+05  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -6.8784E+00

       r.m.s.   2.2670E+06  6.7216E+00  2.1252E+06  4.0373E+05  2.0220E+06  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
      fluctn.   3.1403E+06  0.0000E+00  3.1525E+06  2.5759E+06  2.0160E+06  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
                0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  1.7845E-01
 ----------------------------------------------------------------------------------------------------------------------------------


            Approximate 3D Diffusion Coefficients and square root of MSDs

            atom         DC (10^-9 m^2 s^-1)   Sqrt[MSD] (Ang)

            Na+               3.6121E+00          6.7365E-01
            Cl-               3.3959E+00          6.2705E-01


                Average pressure tensor  (katms)                              r.m.s. fluctuations

          -7.2630E+00  1.0773E+00 -9.5207E-01                          3.3357E-01  1.1340E-01  4.6751E-01
           1.0773E+00 -6.4187E+00  1.3767E-01                          1.1340E-01  2.6258E-01  4.5187E-01
          -9.5207E-01  1.3767E-01 -6.9535E+00                          4.6751E-01  4.5187E-01  1.2064E-01

            trace/3   -6.8784E+00



 time elapsed since job start:       12.618 sec



 *************************************************************************************************************************
 **************                                                                                             **************
 **************  Thank you for using the DL_POLY_4 package in your work.  Please, acknowledge our efforts   **************
 **************                                                                                             **************
 **************  by including the following reference when publishing data obtained using DL_POLY_4:        **************
 **************                                                                                             **************
 **************  I.T. Todorov, W. Smith, K. Trachenko & M.T. Dove, `J. Mater. Chem.', 16, 1911-1918 (2006)  **************
 **************                                                                                             **************
 *************************************************************************************************************************

