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 1 by 1 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) = 5.487 | 5.487 | 5.487 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 1.7337645 500 295.346 -5436.0896 0 -4556.5996 778.73307 600 293.14671 -5422.6082 0 -4549.6673 -148.64256 700 307.63238 -5465.187 0 -4549.1103 285.18556 800 313.16537 -5466.4124 0 -4533.8594 489.99301 900 303.42954 -5506.3208 0 -4602.7595 360.05608 1000 299.50926 -5446.8981 0 -4555.0107 993.95615 Loop time of 5.15787 on 1 procs for 1000 steps with 1000 atoms Performance: 33.502 ns/day, 0.716 hours/ns, 193.879 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8428 | 4.8428 | 4.8428 | 0.0 | 93.89 Neigh | 0.27527 | 0.27527 | 0.27527 | 0.0 | 5.34 Comm | 0.020461 | 0.020461 | 0.020461 | 0.0 | 0.40 Output | 0.00020949 | 0.00020949 | 0.00020949 | 0.0 | 0.00 Modify | 0.01198 | 0.01198 | 0.01198 | 0.0 | 0.23 Other | | 0.007163 | | | 0.14 Nlocal: 1000 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5900 ave 5900 max 5900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 191126 ave 191126 max 191126 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 382252 ave 382252 max 382252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 382252 Ave neighs/atom = 382.252 Neighbor list builds = 27 Dangerous builds = 0 Total wall time: 0:00:05