LAMMPS (24 Mar 2022)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
  using 1 OpenMP thread(s) per MPI task
# Coarse-Grained SPC/E Water

variable T   equal 300.0
variable rc  equal   9.0
variable rcD equal  10.0

units            real
boundary     p p p
atom_style   atomic
dimension    3
newton       on
comm_modify  vel yes

read_data    cg_spce.data
Reading data file ...
  orthogonal box = (0 0 0) to (40.31 40.31 40.31)
  1 by 2 by 2 MPI processor grid
  reading atoms ...
  2180 atoms
  read_data CPU = 0.003 seconds

pair_style       hybrid/overlay table spline 1000 dpd/ext/tstat ${T} ${T} ${rc} 385262
pair_style       hybrid/overlay table spline 1000 dpd/ext/tstat 300 ${T} ${rc} 385262
pair_style       hybrid/overlay table spline 1000 dpd/ext/tstat 300 300 ${rc} 385262
pair_style       hybrid/overlay table spline 1000 dpd/ext/tstat 300 300 9 385262

pair_coeff   1 1 table cg_spce_table.pot VOTCA ${rc}
pair_coeff   1 1 table cg_spce_table.pot VOTCA 9
WARNING: 16 of 351 force values in table VOTCA are inconsistent with -dE/dr.
WARNING:  Should only be flagged at inflection points (src/pair_table.cpp:465)
pair_coeff   1 1 dpd/ext/tstat 20.0 10.0 0.5 0.5 ${rcD}
pair_coeff   1 1 dpd/ext/tstat 20.0 10.0 0.5 0.5 10

timestep    1.0
run_style   verlet

velocity all create ${T} 68768932
velocity all create 300 68768932

thermo_style custom step time temp press
thermo       100

fix 1 all    nve

run          1000
  generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 12
  ghost atom cutoff = 12
  binsize = 6, bins = 7 7 7
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair table, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
  (2) pair dpd/ext/tstat, perpetual, copy from (1)
      attributes: half, newton on
      pair build: copy
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 3.695 | 3.696 | 3.697 Mbytes
   Step          Time           Temp          Press     
         0   0              300            5950.2338    
       100   100            301.15012      9090.2244    
       200   200            301.28795      10589.557    
       300   300            293.61974      5971.7781    
       400   400            310.4217       8198.7972    
       500   500            299.89888      9140.3132    
       600   600            305.56607      7783.4481    
       700   700            295.99415      6276.9444    
       800   800            296.50051      5058.1115    
       900   900            288.68499      8637.0269    
      1000   1000           291.17292      6516.4192    
Loop time of 7.57429 on 4 procs for 1000 steps with 2180 atoms

Performance: 11.407 ns/day, 2.104 hours/ns, 132.026 timesteps/s
99.8% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.2745     | 7.3674     | 7.4316     |   2.1 | 97.27
Neigh   | 0.01863    | 0.018866   | 0.019429   |   0.2 |  0.25
Comm    | 0.1123     | 0.17708    | 0.27025    |  13.8 |  2.34
Output  | 0.00019274 | 0.00021224 | 0.00026504 |   0.0 |  0.00
Modify  | 0.0041691  | 0.0042729  | 0.0043136  |   0.1 |  0.06
Other   |            | 0.006464   |            |       |  0.09

Nlocal:            545 ave         552 max         531 min
Histogram: 1 0 0 0 0 0 0 0 2 1
Nghost:         3620.5 ave        3656 max        3584 min
Histogram: 1 0 1 0 0 0 0 1 0 1
Neighs:          65419 ave       66338 max       64104 min
Histogram: 1 0 0 0 1 0 0 0 1 1

Total # of neighbors = 261676
Ave neighs/atom = 120.03486
Neighbor list builds = 12
Dangerous builds = 0
Total wall time: 0:00:07
