LAMMPS (2 Aug 2023 - Update 1) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.041597 4.041597 4.041597 Created orthogonal box = (0 0 0) to (40.41597 40.41597 40.41597) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (40.41597 40.41597 40.41597) create_atoms CPU = 0.001 seconds Initial system volume: 66017.4928574219 Angstroms^3 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM Project: doi:10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/MO_736419017411_000#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.525 | 4.525 | 4.525 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13348.299 -13348.299 -13479.155 -13479.155 253.15 253.15 66017.493 66017.493 2117.166 2117.166 1000 -13203.139 -13203.139 -13334.464 -13334.464 254.05693 254.05693 67992.652 67992.652 329.04534 329.04534 Loop time of 109.871 on 1 procs for 1000 steps with 4000 atoms Performance: 0.786 ns/day, 30.520 hours/ns, 9.102 timesteps/s, 36.406 katom-step/s 88.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.68 | 109.68 | 109.68 | 0.0 | 99.83 Neigh | 0.013769 | 0.013769 | 0.013769 | 0.0 | 0.01 Comm | 0.019268 | 0.019268 | 0.019268 | 0.0 | 0.02 Output | 0.00011244 | 0.00011244 | 0.00011244 | 0.0 | 0.00 Modify | 0.13279 | 0.13279 | 0.13279 | 0.0 | 0.12 Other | | 0.02187 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4176 ave 4176 max 4176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215606 ave 215606 max 215606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215606 Ave neighs/atom = 53.9015 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 251.723579987619, Press = 6.50003238003943 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13203.139 -13203.139 -13334.464 -13334.464 254.05693 254.05693 67992.652 67992.652 329.04534 329.04534 2000 -13205.176 -13205.176 -13335.814 -13335.814 252.72868 252.72868 67939.229 67939.229 511.86782 511.86782 Loop time of 97.9531 on 1 procs for 1000 steps with 4000 atoms Performance: 0.882 ns/day, 27.209 hours/ns, 10.209 timesteps/s, 40.836 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.786 | 97.786 | 97.786 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017673 | 0.017673 | 0.017673 | 0.0 | 0.02 Output | 6.6354e-05 | 6.6354e-05 | 6.6354e-05 | 0.0 | 0.00 Modify | 0.13135 | 0.13135 | 0.13135 | 0.0 | 0.13 Other | | 0.01776 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4190 ave 4190 max 4190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215640 ave 215640 max 215640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215640 Ave neighs/atom = 53.91 Neighbor list builds = 0 Dangerous builds = 0 67941.6499908967 LAMMPS calculation completed ed