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