LAMMPS (4 May 2022) using 1 OpenMP thread(s) per MPI task units real atom_style atomic # data file with one atom type read_data data.spce Reading data file ... orthogonal box = (0 0 0) to (31.0648 31.0648 31.0648) 1 by 2 by 2 MPI processor grid reading atoms ... 1000 atoms read_data CPU = 0.001 seconds pair_style hybrid/overlay table linear 1200 threebody/table #pair coefficients pair_coeff 1 1 table table_CG_CG.txt VOTCA pair_coeff * * threebody/table spce.3b type fix 1 all nvt temp 300.0 300.0 200.0 velocity all create 300 432567 dist uniform loop geom mom yes timestep 2.0 thermo 100 #dump 2 all custom 100 dump.spce id type x y z fx fy fz run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 14 ghost atom cutoff = 14 binsize = 7, bins = 5 5 5 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair table, perpetual, half/full from (2) attributes: half, newton on pair build: halffull/newton stencil: none bin: none (2) pair threebody/table, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.87 | 3.87 | 3.87 Mbytes Step Temp E_pair E_mol TotEng Press 0 300 -5377.8719 0 -4484.5232 -320.10184 100 296.01121 -5418.505 0 -4537.0342 -223.39972 200 295.27654 -5430.3033 0 -4551.0202 794.29126 300 302.16526 -5445.8048 0 -4546.0083 -11.568299 400 308.59003 -5434.7181 0 -4515.7896 1.7337642 500 295.346 -5436.0896 0 -4556.5996 778.73304 600 293.14648 -5422.6082 0 -4549.6681 -148.67071 700 307.6975 -5465.3018 0 -4549.0312 287.70203 800 314.09436 -5467.6073 0 -4532.2879 522.73489 900 300.85843 -5503.7551 0 -4607.85 491.78041 1000 302.84638 -5468.3331 0 -4566.5083 338.05123 Loop time of 1.60997 on 4 procs for 1000 steps with 1000 atoms Performance: 107.331 ns/day, 0.224 hours/ns, 621.131 timesteps/s 94.2% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.28 | 1.2942 | 1.3018 | 0.8 | 80.38 Neigh | 0.069763 | 0.070222 | 0.070788 | 0.2 | 4.36 Comm | 0.19379 | 0.20979 | 0.23226 | 3.6 | 13.03 Output | 0.0001711 | 0.00046947 | 0.0013621 | 0.0 | 0.03 Modify | 0.021613 | 0.030016 | 0.038718 | 4.8 | 1.86 Other | | 0.005309 | | | 0.33 Nlocal: 250 ave 257 max 240 min Histogram: 1 0 0 0 0 1 0 0 1 1 Nghost: 3488.75 ave 3504 max 3478 min Histogram: 1 1 0 0 0 1 0 0 0 1 Neighs: 47828 ave 49169 max 45782 min Histogram: 1 0 0 0 0 1 0 0 1 1 FullNghs: 95656 ave 98253 max 91425 min Histogram: 1 0 0 0 0 1 0 0 1 1 Total # of neighbors = 382624 Ave neighs/atom = 382.624 Neighbor list builds = 27 Dangerous builds = 0 Total wall time: 0:00:01