 ******************************************************************
 *************  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:   4.09.2  /   february 2019  ****** O ****
 *************  execution on           1 process(es)  ******* L ***
 *************  contributors' list:                   ******** Y **
 *************  ------------------------------------  *************
 *************  i.j.bush, h.a.boateng, r.davidchak,   *************
 *************  m.a.seaton, a.v.brukhno, a.m.elena,   *************
 *************  s.l.daraszewicz,g.khara,s.t.murphy    *************
 ******************************************************************

 ******************************************************************
 **** birthday: Sep 11 2019 @ 14:35:27                         ****
 ****  machine: w740                                           ****
 ****  builder: dr faustroll                                   ****
 **** compiler: dr faustroll                                   ****
 **** MPI libs:  MPI Library too old.  Please update!!!        ****
 **** executed: 2019-09-13  @  14:57:38.932  (GMT+01:00)       ****
 ******************************************************************

 ******************************************************************
 ****  ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~  ****
 ****  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)                   1
 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)                   1
 I/O write batch size (assumed)    2000000
 I/O write buffer size (assumed)     20000
 I/O parallel write error checking off (assumed)

 no index (reading in CONFIG) option on

 *** warning - short-ranged interaction cutoff check: rvdw = Min(rvdw,Max(rcut,rcut_def)) ! ***

 warning issued     40

 *** warning - tentative cutoff reset to   0.000 Angstroms !!! ***


 *** warning - DD cutoff check: rcut=Max(rcut,rvdw,rmet,rkim,rcbnd,2.0_wp*rcter+1.0e-6_wp) ! ***

 warning issued     40

 *** warning - tentative cutoff reset to  49.990 Angstroms !!! ***



 node/domain decomposition (x,y,z):      1     1     1

 cutoffs driven limit on largest possible decomposition:    27 nodes/domains (3,3,3)

 cutoffs driven limit on largest balanced decomposition:     1 nodes/domains (1,1,1)

 link-cell decomposition 1 (x,y,z):      3     3     3

 cutoffs driven limit on largest possible decomposition:     8 nodes/domains (2,2,2)

 cutoffs driven limit on largest balanced decomposition:     1 nodes/domains (1,1,1)

 link-cell decomposition 1 (x,y,z):      2     2     2

 warning issued    100

 *** warning - primary link cell algorithm has a link cell dimension that is < 3 !!! ***
 *** DL_POLY_4 RUNNING IN LOW EFFICIENCY MODE !!! ***


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

 time elapsed since job start:        0.177 sec

 **********************************************************************************************************************************
 **********************************************************************************************************************************
 **********************************************************************************************************************************
 ************************     ChemShell DL_POLY                                                            ************************
 **********************************************************************************************************************************
 **********************************************************************************************************************************
 **********************************************************************************************************************************


 SIMULATION CONTROL PARAMETERS

 density variation allowance (%)     2.0000E+01

 Electrostatics : Coulombic Potential

 simulation temperature (K)          2.9315E+02

 scaled restart requested (starting a new simulation)

 real space cutoff (Angs)            4.9990E+01

 warning issued     35

 *** warning - DL_POLY_2/Classic directive 'delr - Verlet shell strip cutoff' defaulted to ***
 *** DL_POLY_4 directive 'rpad - real space cutoff padding option' ; rpad=Max(rpad,delr/4) !!! ***

 cutoff padding (Angs)               0.0000E+00

 data printing interval (steps)          2

 statistics file interval                2

 warning issued    200

 *** warning - CONFIG contains positions only !!! ***
 *** clean start is assumed !!! ***


 warning issued    130

 *** warning - no ensemble is specified !!! ***


 Integration : Velocity Verlet
 Ensemble : NVE (Microcanonical)

 Extended Coulombic eXclusion : NO

 vdw cutoff reset to (Angs)          4.9990E+01

 fixed simulation timestep (ps)      0.0000E+00

 data dumping interval (steps)        1000

 subcelling threshold density        5.0000E+01

 allocated job run time   (s)        3.6000E+03

 allocated job close time (s)        2.0000E+01

 default simulation timestep (ps)    1.0000E-03


 SYSTEM SPECIFICATION

 energy units = kJ/mol


 number of molecular types               1


 molecular species type                  1

 name of species:             SPCE                                    

 number of molecules                  2000

 number of atoms/sites                   3

 atomic characteristics:

               site    name             mass         charge      repeat      freeze

                  1    O_w           15.999400      -0.847600         1         0
                  2    H_w            1.008000       0.423800         1         0
                  3    H_w            1.008000       0.423800         1         0


 total number of molecules            2000

 total number of sites                   3


 number of specified vdw potentials                3

       pair     atom 1  atom 2     key                              parameters

          1     O_w     O_w        lj               0.650000            3.166000            0.000000            0.000000            0.000000            0.000000            0.000000
          2     O_w     H_w        lj               0.000000            0.000000            0.000000            0.000000            0.000000            0.000000            0.000000
          3     H_w     H_w        lj               0.000000            0.000000            0.000000            0.000000            0.000000            0.000000            0.000000

 configuration file name: 

          ChemShell DL_POLY                                                       


 selected image convention               0

 warning issued     30

 *** warning - Electrostatics requested in a non-periodic system !!! ***


 warning issued    260

 *** warning - system volume in non-periodic systems is the MD cell volume !!! ***
 *** system pressure is calculated with respect to this volume !!! ***



 simulation cell vectors

      149.9700030000        0.0000000000        0.0000000000
        0.0000000000      149.9700030000        0.0000000000
        0.0000000000        0.0000000000      149.9700030000


 system volume            3372975.60739    

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

 time elapsed since job start:        0.244 sec


 long-range correction for: vdw energy     0.000000E+00
                          : vdw pressure   0.000000E+00

 *** initialisation and haloing DONE ***

 time elapsed since job start:        0.245 sec

 //==============================================================\\
 ||                                                              ||
 ||           SUMMARY  OF  TOPOLOGICAL  DECOMPOSITION            ||
 ||                                                              ||
 ||--------------------------------------------------------------||
 ||  INTERACTION  OR  TYPE  |  GRAND TOTAL | Fully/Partly FROZEN ||
 ||-------------------------+--------------+---------------------||
 ||  all particles/sites    |        6000  |  F            0     ||
 ||  free particles         |        6000  |  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:        0.245 sec


 degrees of freedom break-down list
 ----------------------------------
 free particles               18000
 centre of mass                  -3
 non-periodicity                 -3
 frozen free particles            0
 shell-pseudo                     0
 constrained                      0
 RB translational                 0
 RB rotational                    0
 ----------------------------------
 total (real)                 17994

 *** temperature setting DONE ***

 time elapsed since job start:        0.279 sec


 sample of starting configuration on node zero

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


        1  7.5439E+00 -2.6050E-01  8.2811E+00 -1.1042E-02 -9.7854E+00 -1.5323E+00
      301 -1.5847E+00 -6.3235E+00 -9.2693E+00  7.5813E-01 -2.2605E+00  3.8428E+00
      601  3.0175E+00  9.9524E+00  9.5466E+00 -3.1004E+00  2.7696E+00 -4.1473E+00
      901 -2.8089E+00  2.8203E+00  8.4064E+00 -3.9317E+00  2.1266E+00  2.3467E-01
     1201 -2.2004E+00  5.2389E-01 -2.4683E+00  6.6022E+00 -6.3329E-01 -1.3845E-02
     1501  9.2746E+00 -5.5133E+00 -5.1743E+00 -4.1838E+00  3.1809E+00 -7.0321E+00
     1801 -3.5370E+00 -3.5084E+00  3.2196E+00  1.0229E+00 -5.6894E+00 -4.8418E-01
     2101  6.9547E+00  6.0988E+00 -5.3341E+00 -2.7288E-02 -8.8044E-01 -3.0113E-01
     2401 -7.8716E+00  4.3678E+00 -9.5217E+00 -7.7001E+00 -2.4682E+00 -2.3764E+00
     2701  1.0054E+01  1.1707E+00 -2.1500E+00  8.0937E+00 -3.1727E+00 -2.4437E+00
     3001  3.7493E+00 -2.5623E+00 -2.8278E+00 -7.9989E-01  5.9181E-01 -3.7481E-02
     3301 -2.1836E-01 -2.3085E-02  2.3273E+00  2.3893E+00  6.4132E+00 -1.6781E+00
     3601  2.9225E+00 -1.0855E+00  5.5026E+00  1.4972E-01  2.3861E+00 -2.5515E-01
     3901  5.4060E+00  2.1263E+00  3.8351E+00  3.8290E+00 -3.1517E-01 -2.9460E+00
     4201 -2.6437E+00  9.8490E+00  8.3345E+00 -7.2884E+00 -4.9829E+00  1.1845E+01
     4501 -4.2195E+00 -6.9739E-01 -8.2136E+00  6.9931E-01  3.6503E+00  8.0936E+00
     4801  1.1485E+00  2.6973E+00 -4.3551E+00 -4.9507E+00  7.1960E-01  2.5815E+00
     5101  4.2439E-01  2.7807E+00 -7.6454E+00  3.1007E+00 -3.0588E+00 -4.6275E+00
     5401  1.3443E+00 -3.6765E+00  8.6361E+00 -2.1992E-01  7.8928E+00 -4.5945E+00
     5701 -7.0636E+00 -4.0187E+00  2.7045E+00 -2.6884E+00 -8.1178E-01 -1.0821E+00



 time elapsed since job start:        0.280 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  8.7210E+07  2.9315E+02  8.7188E+07  9.0477E+07 -3.2884E+06  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
       0.00000  4.5053E+08  0.0000E+00 -1.0899E+09 -1.0932E+09  3.2884E+06  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
         2.696  3.3730E+06  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.7653E+03

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


 run terminating...  elapsed cpu time:        2.697 sec, job time:     3600.000 sec, close time:       20.000 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  7.5439E+00 -2.6050E-01  8.2811E+00 -1.1042E-02 -9.7854E+00 -1.5323E+00 -9.7982E+06  4.1968E+07 -1.3805E+06
      301 -1.5847E+00 -6.3235E+00 -9.2693E+00  7.5813E-01 -2.2605E+00  3.8428E+00  1.7145E+07  2.4935E+06  5.2839E+06
      601  3.0175E+00  9.9524E+00  9.5466E+00 -3.1004E+00  2.7696E+00 -4.1473E+00 -9.5502E+06  2.6988E+06  1.0721E+07
      901 -2.8089E+00  2.8203E+00  8.4064E+00 -3.9317E+00  2.1266E+00  2.3467E-01 -4.3773E+05  8.5590E+06 -1.3182E+07
     1201 -2.2004E+00  5.2389E-01 -2.4683E+00  6.6022E+00 -6.3329E-01 -1.3845E-02 -7.6257E+06 -1.5467E+07 -1.1748E+07
     1501  9.2746E+00 -5.5133E+00 -5.1743E+00 -4.1838E+00  3.1809E+00 -7.0321E+00 -1.8542E+07 -1.9321E+05 -1.0589E+07
     1801 -3.5370E+00 -3.5084E+00  3.2196E+00  1.0229E+00 -5.6894E+00 -4.8418E-01 -3.1929E+07 -3.6271E+07  1.1293E+07
     2101  6.9547E+00  6.0988E+00 -5.3341E+00 -2.7288E-02 -8.8044E-01 -3.0113E-01  2.9201E+07  1.6338E+06 -1.4814E+07
     2401 -7.8716E+00  4.3678E+00 -9.5217E+00 -7.7001E+00 -2.4682E+00 -2.3764E+00 -1.7175E+07 -8.1202E+06  1.1332E+06
     2701  1.0054E+01  1.1707E+00 -2.1500E+00  8.0937E+00 -3.1727E+00 -2.4437E+00  1.9626E+07  2.0618E+07 -2.1441E+07
     3001  3.7493E+00 -2.5623E+00 -2.8278E+00 -7.9989E-01  5.9181E-01 -3.7481E-02  4.3463E+06 -2.0220E+07 -9.6195E+06
     3301 -2.1836E-01 -2.3085E-02  2.3273E+00  2.3893E+00  6.4132E+00 -1.6781E+00  8.0949E+06 -1.6481E+07 -8.2992E+06
     3601  2.9225E+00 -1.0855E+00  5.5026E+00  1.4972E-01  2.3861E+00 -2.5515E-01 -4.8234E+06  3.0030E+07  1.0346E+06
     3901  5.4060E+00  2.1263E+00  3.8351E+00  3.8290E+00 -3.1517E-01 -2.9460E+00 -2.3409E+06  1.2086E+07  1.0126E+07
     4201 -2.6437E+00  9.8490E+00  8.3345E+00 -7.2884E+00 -4.9829E+00  1.1845E+01 -1.7697E+07  2.2214E+07  1.5576E+07
     4501 -4.2195E+00 -6.9739E-01 -8.2136E+00  6.9931E-01  3.6503E+00  8.0936E+00  3.0996E+06 -1.4561E+07 -7.2349E+06
     4801  1.1485E+00  2.6973E+00 -4.3551E+00 -4.9507E+00  7.1960E-01  2.5815E+00 -8.8781E+06  1.1037E+07  2.0744E+07
     5101  4.2439E-01  2.7807E+00 -7.6454E+00  3.1007E+00 -3.0588E+00 -4.6275E+00 -2.6818E+07  4.3099E+07 -1.6722E+07
     5401  1.3443E+00 -3.6765E+00  8.6361E+00 -2.1992E-01  7.8928E+00 -4.5945E+00  4.1598E+07 -3.5623E+07 -5.7836E+06
     5701 -7.0636E+00 -4.0187E+00  2.7045E+00 -2.6884E+00 -8.1178E-01 -1.0821E+00 -7.2903E+06 -4.1111E+06  1.7851E+07


 dry run terminated

                pressure tensor  (katms)

           1.7720E+03  2.6081E+01 -3.4473E+00
           2.6081E+01  1.7487E+03  1.1595E+01
          -3.4473E+00  1.1595E+01  1.7751E+03

            trace/3    1.7653E+03



 time elapsed since job start:        2.822 sec



 *************************************************************************************************************************
 **************                                                                                             **************
 **************  Thank you for using the DL_POLY_4 package in your work.  Please, acknowledge our efforts   **************
 **************                                                                                             **************
 **************  by including the following references 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)  **************
 **************                                                                                             **************
 *************************************************************************************************************************

