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/tstat ${T} ${T} ${rc} 385262 pair_style hybrid/overlay table spline 1000 dpd/tstat 300 ${T} ${rc} 385262 pair_style hybrid/overlay table spline 1000 dpd/tstat 300 300 ${rc} 385262 pair_style hybrid/overlay table spline 1000 dpd/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/tstat 10.0 ${rcD} pair_coeff 1 1 dpd/tstat 10.0 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/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 7929.9249 100 100 305.51763 8531.8105 200 200 304.43334 8697.989 300 300 292.42805 6865.4712 400 400 300.66447 7606.6995 500 500 298.43456 8713.2403 600 600 298.10981 6913.5475 700 700 297.39737 9121.8642 800 800 298.23888 7833.1307 900 900 293.91793 8423.8417 1000 1000 299.65933 7974.9976 Loop time of 2.82436 on 4 procs for 1000 steps with 2180 atoms Performance: 30.591 ns/day, 0.785 hours/ns, 354.062 timesteps/s 99.7% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6238 | 2.644 | 2.6909 | 1.7 | 93.61 Neigh | 0.021524 | 0.021958 | 0.022778 | 0.3 | 0.78 Comm | 0.10035 | 0.1479 | 0.16842 | 7.2 | 5.24 Output | 0.00019058 | 0.00021173 | 0.00026852 | 0.0 | 0.01 Modify | 0.0041395 | 0.0041846 | 0.0042798 | 0.1 | 0.15 Other | | 0.006091 | | | 0.22 Nlocal: 545 ave 559 max 536 min Histogram: 1 0 1 1 0 0 0 0 0 1 Nghost: 3613.5 ave 3634 max 3604 min Histogram: 1 2 0 0 0 0 0 0 0 1 Neighs: 65402 ave 68101 max 63621 min Histogram: 1 1 0 0 1 0 0 0 0 1 Total # of neighbors = 261608 Ave neighs/atom = 120.00367 Neighbor list builds = 14 Dangerous builds = 0 Total wall time: 0:00:02