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 1 by 1 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) = 5.38 | 5.38 | 5.38 Mbytes
   Step          Time           Temp          Press     
         0   0              300            7353.4129    
       100   100            303.74025      4964.013     
       200   200            298.35396      8007.7802    
       300   300            298.28547      6291.5807    
       400   400            298.01797      6252.1041    
       500   500            299.88984      3489.931     
       600   600            302.5718       9092.203     
       700   700            305.38722      5909.02      
       800   800            294.81401      10282.286    
       900   900            292.40724      8338.6878    
      1000   1000           293.64788      6951.569     
Loop time of 28.1058 on 1 procs for 1000 steps with 2180 atoms

Performance: 3.074 ns/day, 7.807 hours/ns, 35.580 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.948     | 27.948     | 27.948     |   0.0 | 99.44
Neigh   | 0.071647   | 0.071647   | 0.071647   |   0.0 |  0.25
Comm    | 0.058215   | 0.058215   | 0.058215   |   0.0 |  0.21
Output  | 0.00026724 | 0.00026724 | 0.00026724 |   0.0 |  0.00
Modify  | 0.014429   | 0.014429   | 0.014429   |   0.0 |  0.05
Other   |            | 0.01283    |            |       |  0.05

Nlocal:           2180 ave        2180 max        2180 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6643 ave        6643 max        6643 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         261826 ave      261826 max      261826 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 261826
Ave neighs/atom = 120.10367
Neighbor list builds = 12
Dangerous builds = 0
Total wall time: 0:00:28
