 ******************************************************************
 *************  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: 2019-09-12  @  13:06:56.091  (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:        0.183 sec

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


 SIMULATION CONTROL PARAMETERS

 density variation allowance (%)     2.0000E+01

 Electrostatics : Coulombic Potential

 simulation temperature (K)          2.8515E+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               3


 molecular species type                  1

 name of species:             so4                                     

 number of molecules                     1

 number of atoms/sites                   5

 atomic characteristics:

               site    name             mass         charge      repeat      freeze

                  1    S             32.065000       2.000000         1         0
                  2    O_a           15.999400      -1.000000         1         0
                  3    O_b           15.999400      -1.000000         1         0
                  4    O_c           15.999400      -1.000000         1         0
                  5    O_d           15.999400      -1.000000         1         0


 molecular species type                  2

 name of species:             cop                                     

 number of molecules                     1

 number of atoms/sites                   1

 atomic characteristics:

               site    name             mass         charge      repeat      freeze

                  1    CU            63.465000       2.000000         1         0


 molecular species type                  3

 name of species:             SPCE                                    

 number of molecules                  2000

 number of atoms/sites                   3

 atomic characteristics:

               site    name             mass         charge      repeat      freeze

                  1    O_f           15.999400      -0.847600         1         0
                  2    H_a            1.008000       0.423800         1         0
                  3    H_b            1.008000       0.423800         1         0


 number of rigid bodies                  1

 rigid body details:

                  unit      size            indices

                     1         3         1         2         3


 total number of molecules            2002

 total number of sites                   9


 number of specified vdw potentials               30

       pair     atom 1  atom 2     key                              parameters

          1     S       CU         lj               0.083905            2.929358            0.000000            0.000000            0.000000            0.000000            0.000000
          2     S       O_f        lj               0.824560            3.358000            0.000000            0.000000            0.000000            0.000000            0.000000
          3     S       H_a        lj               0.000000            0.000000            0.000000            0.000000            0.000000            0.000000            0.000000
          4     S       H_b        lj               0.000000            0.000000            0.000000            0.000000            0.000000            0.000000            0.000000
          5     O_a     CU         lj               0.075047            2.729358            0.000000            0.000000            0.000000            0.000000            0.000000
          6     O_a     O_f        lj               0.737509            3.158000            0.000000            0.000000            0.000000            0.000000            0.000000
          7     O_a     H_a        lj               0.000000            0.000000            0.000000            0.000000            0.000000            0.000000            0.000000
          8     O_a     H_b        lj               0.000000            0.000000            0.000000            0.000000            0.000000            0.000000            0.000000
          9     O_b     CU         lj               0.075047            2.729358            0.000000            0.000000            0.000000            0.000000            0.000000
         10     O_b     O_f        lj               0.737509            3.158000            0.000000            0.000000            0.000000            0.000000            0.000000
         11     O_b     H_a        lj               0.000000            0.000000            0.000000            0.000000            0.000000            0.000000            0.000000
         12     O_b     H_b        lj               0.000000            0.000000            0.000000            0.000000            0.000000            0.000000            0.000000
         13     O_c     CU         lj               0.075047            2.729358            0.000000            0.000000            0.000000            0.000000            0.000000
         14     O_c     O_f        lj               0.737509            3.158000            0.000000            0.000000            0.000000            0.000000            0.000000
         15     O_c     H_a        lj               0.000000            0.000000            0.000000            0.000000            0.000000            0.000000            0.000000
         16     O_c     H_b        lj               0.000000            0.000000            0.000000            0.000000            0.000000            0.000000            0.000000
         17     O_d     CU         lj               0.075047            2.729358            0.000000            0.000000            0.000000            0.000000            0.000000
         18     O_d     O_f        lj               0.737509            3.158000            0.000000            0.000000            0.000000            0.000000            0.000000
         19     O_d     H_a        lj               0.000000            0.000000            0.000000            0.000000            0.000000            0.000000            0.000000
         20     O_d     H_b        lj               0.000000            0.000000            0.000000            0.000000            0.000000            0.000000            0.000000
         21     CU      CU         lj               0.006730            2.308717            0.000000            0.000000            0.000000            0.000000            0.000000
         22     CU      O_f        lj               0.066142            2.737358            0.000000            0.000000            0.000000            0.000000            0.000000
         23     CU      H_a        lj               0.000000            0.000000            0.000000            0.000000            0.000000            0.000000            0.000000
         24     CU      H_b        lj               0.000000            0.000000            0.000000            0.000000            0.000000            0.000000            0.000000
         25     O_f     O_f        lj               0.650000            3.166000            0.000000            0.000000            0.000000            0.000000            0.000000
         26     O_f     H_a        lj               0.000000            0.000000            0.000000            0.000000            0.000000            0.000000            0.000000
         27     O_f     H_b        lj               0.000000            0.000000            0.000000            0.000000            0.000000            0.000000            0.000000
         28     H_a     H_a        lj               0.000000            0.000000            0.000000            0.000000            0.000000            0.000000            0.000000
         29     H_a     H_b        lj               0.000000            0.000000            0.000000            0.000000            0.000000            0.000000            0.000000
         30     H_b     H_b        lj               0.000000            0.000000            0.000000            0.000000            0.000000            0.000000            0.000000

 warning issued    120

 *** warning - unspecified atom-atom interactions set to zero !!! ***


 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:        0.252 sec


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

 *** initialisation and haloing DONE ***

 time elapsed since job start:        0.253 sec

 warning issued    307

 *** warning - rigid body unit 1 on molecular species type 3 set to have type 0 is problematic !!! ***

 DL_POLY_4 terminated due to error   650

 error - failed to find principal axis system
