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