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 = 3.5200004 3.5200004 3.5200004 Created orthogonal box = (0 0 0) to (35.200004 35.200004 35.200004) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (35.200004 35.200004 35.200004) create_atoms CPU = 0.001 seconds Initial system volume: 43614.2216922624 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_418978237058_005#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 = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17669.144 -17669.144 -17800 -17800 253.15 253.15 43614.222 43614.222 3204.654 3204.654 1000 -17531.74 -17531.74 -17662.291 -17662.291 252.56025 252.56025 44074.683 44074.683 740.96767 740.96767 Loop time of 10.2743 on 1 procs for 1000 steps with 4000 atoms Performance: 8.409 ns/day, 2.854 hours/ns, 97.330 timesteps/s, 389.321 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 | 10.099 | 10.099 | 10.099 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030274 | 0.030274 | 0.030274 | 0.0 | 0.29 Output | 8.0952e-05 | 8.0952e-05 | 8.0952e-05 | 0.0 | 0.00 Modify | 0.13202 | 0.13202 | 0.13202 | 0.0 | 1.28 Other | | 0.01322 | | | 0.13 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: 704000 ave 704000 max 704000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704000 Ave neighs/atom = 176 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.337850142741, Press = 55.3252437178156 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 = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, 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 : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17531.74 -17531.74 -17662.291 -17662.291 252.56025 252.56025 44074.683 44074.683 740.96767 740.96767 2000 -17535.615 -17535.615 -17667.002 -17667.002 254.17767 254.17767 44044.05 44044.05 1291.033 1291.033 Loop time of 10.6799 on 1 procs for 1000 steps with 4000 atoms Performance: 8.090 ns/day, 2.967 hours/ns, 93.634 timesteps/s, 374.535 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.509 | 10.509 | 10.509 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02907 | 0.02907 | 0.02907 | 0.0 | 0.27 Output | 6.94e-05 | 6.94e-05 | 6.94e-05 | 0.0 | 0.00 Modify | 0.1291 | 0.1291 | 0.1291 | 0.0 | 1.21 Other | | 0.01228 | | | 0.11 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: 697860 ave 697860 max 697860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697860 Ave neighs/atom = 174.465 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.917995693539, Press = 8.20489543915905 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 = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, 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 : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17535.615 -17535.615 -17667.002 -17667.002 254.17767 254.17767 44044.05 44044.05 1291.033 1291.033 3000 -17528.558 -17528.558 -17661.715 -17661.715 257.60114 257.60114 44074.271 44074.271 841.59149 841.59149 Loop time of 10.9115 on 1 procs for 1000 steps with 4000 atoms Performance: 7.918 ns/day, 3.031 hours/ns, 91.646 timesteps/s, 366.585 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 | 10.748 | 10.748 | 10.748 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029009 | 0.029009 | 0.029009 | 0.0 | 0.27 Output | 7.0643e-05 | 7.0643e-05 | 7.0643e-05 | 0.0 | 0.00 Modify | 0.12303 | 0.12303 | 0.12303 | 0.0 | 1.13 Other | | 0.01171 | | | 0.11 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: 698490 ave 698490 max 698490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698490 Ave neighs/atom = 174.6225 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.932233668694, Press = 5.06937618409723 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 = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, 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 : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17528.558 -17528.558 -17661.715 -17661.715 257.60114 257.60114 44074.271 44074.271 841.59149 841.59149 4000 -17534.037 -17534.037 -17662.473 -17662.473 248.46818 248.46818 44096.256 44096.256 -191.84256 -191.84256 Loop time of 10.2254 on 1 procs for 1000 steps with 4000 atoms Performance: 8.450 ns/day, 2.840 hours/ns, 97.796 timesteps/s, 391.182 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 | 10.073 | 10.073 | 10.073 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02712 | 0.02712 | 0.02712 | 0.0 | 0.27 Output | 3.5697e-05 | 3.5697e-05 | 3.5697e-05 | 0.0 | 0.00 Modify | 0.11468 | 0.11468 | 0.11468 | 0.0 | 1.12 Other | | 0.01087 | | | 0.11 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: 698198 ave 698198 max 698198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698198 Ave neighs/atom = 174.5495 Neighbor list builds = 0 Dangerous builds = 0 44086.4676337055 LAMMPS calculation completed