LAMMPS (4 May 2022) using 1 OpenMP thread(s) per MPI task units real atom_style atomic 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 sw/angle/table pair_coeff 1 1 table table_CG_CG.txt VOTCA pair_coeff * * sw/angle/table spce.sw type fix 1 all nvt temp 300.0 300.0 200.0 velocity all create 300 432567 dist uniform mom yes timestep 2.0 thermo 100 #dump 2 all custom 10 spce_sw.dump 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 sw/angle/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 -4572.9581 0 -3679.6093 -402.23914 100 286.5642 -4508.6912 0 -3655.352 -610.63256 200 291.59063 -4465.6368 0 -3597.3297 -218.54913 300 298.40301 -4460.64 0 -3572.0468 302.96636 400 305.99618 -4460.1128 0 -3548.9084 -68.022415 500 301.94233 -4440.337 0 -3541.2043 179.36975 600 308.95709 -4485.8412 0 -3565.8197 -95.917517 700 291.69015 -4489.4465 0 -3620.843 -56.044939 800 294.95653 -4496.904 0 -3618.5738 563.3456 900 295.50533 -4478.1134 0 -3598.149 89.234288 1000 308.63559 -4471.1612 0 -3552.0971 906.33706 Loop time of 5.39753 on 1 procs for 1000 steps with 1000 atoms Performance: 32.015 ns/day, 0.750 hours/ns, 185.270 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 | 5.0954 | 5.0954 | 5.0954 | 0.0 | 94.40 Neigh | 0.26201 | 0.26201 | 0.26201 | 0.0 | 4.85 Comm | 0.020497 | 0.020497 | 0.020497 | 0.0 | 0.38 Output | 0.00021869 | 0.00021869 | 0.00021869 | 0.0 | 0.00 Modify | 0.011849 | 0.011849 | 0.011849 | 0.0 | 0.22 Other | | 0.007577 | | | 0.14 Nlocal: 1000 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5862 ave 5862 max 5862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 191262 ave 191262 max 191262 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 382524 ave 382524 max 382524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 382524 Ave neighs/atom = 382.524 Neighbor list builds = 26 Dangerous builds = 0 Total wall time: 0:00:05