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/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) = 5.38 | 5.38 | 5.38 Mbytes Step Time Temp Press 0 0 300 7459.7935 100 100 309.27219 6997.2438 200 200 311.23318 9940.3922 300 300 300.14145 7970.3486 400 400 293.17924 8390.7272 500 500 285.9647 7304.1147 600 600 291.15512 6605.1675 700 700 294.54557 7708.3815 800 800 288.72442 8641.2675 900 900 294.83288 7145.1684 1000 1000 291.12446 8525.4556 Loop time of 10.1894 on 1 procs for 1000 steps with 2180 atoms Performance: 8.479 ns/day, 2.830 hours/ns, 98.141 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 | 10.02 | 10.02 | 10.02 | 0.0 | 98.34 Neigh | 0.087623 | 0.087623 | 0.087623 | 0.0 | 0.86 Comm | 0.055526 | 0.055526 | 0.055526 | 0.0 | 0.54 Output | 0.00026505 | 0.00026505 | 0.00026505 | 0.0 | 0.00 Modify | 0.013958 | 0.013958 | 0.013958 | 0.0 | 0.14 Other | | 0.01163 | | | 0.11 Nlocal: 2180 ave 2180 max 2180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6741 ave 6741 max 6741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 261567 ave 261567 max 261567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 261567 Ave neighs/atom = 119.98486 Neighbor list builds = 14 Dangerous builds = 0 Total wall time: 0:00:10