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 = 3.9875585 3.9875585 3.9875585 Created orthogonal box = (0 0 0) to (39.875585 39.875585 39.875585) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (39.875585 39.875585 39.875585) create_atoms CPU = 0.001 seconds Initial system volume: 63404.6652224655 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_411692133366_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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13388.684 -13388.684 -13550.555 -13550.555 313.15 313.15 63404.665 63404.665 2726.8625 2726.8625 1000 -13223.673 -13223.673 -13387.697 -13387.697 317.31596 317.31596 64666.937 64666.937 -1516.6388 -1516.6388 Loop time of 7.29187 on 1 procs for 1000 steps with 4000 atoms Performance: 11.849 ns/day, 2.026 hours/ns, 137.139 timesteps/s, 548.556 katom-step/s 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1077 | 7.1077 | 7.1077 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031382 | 0.031382 | 0.031382 | 0.0 | 0.43 Output | 8.7895e-05 | 8.7895e-05 | 8.7895e-05 | 0.0 | 0.00 Modify | 0.13906 | 0.13906 | 0.13906 | 0.0 | 1.91 Other | | 0.01368 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 560000 ave 560000 max 560000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560000 Ave neighs/atom = 140 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.282265403439, Press = -30.3085243968277 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/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) = 5.473 | 5.473 | 5.473 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13223.673 -13223.673 -13387.697 -13387.697 317.31596 317.31596 64666.937 64666.937 -1516.6388 -1516.6388 2000 -13220.759 -13220.759 -13379.378 -13379.378 306.85767 306.85767 64588.154 64588.154 231.75931 231.75931 Loop time of 10.8553 on 1 procs for 1000 steps with 4000 atoms Performance: 7.959 ns/day, 3.015 hours/ns, 92.121 timesteps/s, 368.484 katom-step/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.617 | 10.617 | 10.617 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03247 | 0.03247 | 0.03247 | 0.0 | 0.30 Output | 0.00020115 | 0.00020115 | 0.00020115 | 0.0 | 0.00 Modify | 0.18778 | 0.18778 | 0.18778 | 0.0 | 1.73 Other | | 0.01788 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6772 ave 6772 max 6772 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: 546022 ave 546022 max 546022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546022 Ave neighs/atom = 136.5055 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.006621251078, Press = 6.08150854742058 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.473 | 5.473 | 5.473 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13220.759 -13220.759 -13379.378 -13379.378 306.85767 306.85767 64588.154 64588.154 231.75931 231.75931 3000 -13219.438 -13219.438 -13383.901 -13383.901 318.16554 318.16554 64540.527 64540.527 609.27536 609.27536 Loop time of 8.62242 on 1 procs for 1000 steps with 4000 atoms Performance: 10.020 ns/day, 2.395 hours/ns, 115.977 timesteps/s, 463.907 katom-step/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4442 | 8.4442 | 8.4442 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025371 | 0.025371 | 0.025371 | 0.0 | 0.29 Output | 6.2788e-05 | 6.2788e-05 | 6.2788e-05 | 0.0 | 0.00 Modify | 0.13768 | 0.13768 | 0.13768 | 0.0 | 1.60 Other | | 0.01512 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6751 ave 6751 max 6751 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: 546284 ave 546284 max 546284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546284 Ave neighs/atom = 136.571 Neighbor list builds = 0 Dangerous builds = 0 64588.5136818483 LAMMPS calculation completed