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 = 3.9173715 3.9173715 3.9173715 Created orthogonal box = (0 0 0) to (39.173715 39.173715 39.173715) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (39.173715 39.173715 39.173715) create_atoms CPU = 0.001 seconds Initial system volume: 60115.198698193 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_793141037706_002#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 -22918.129 -22918.129 -23080 -23080 313.15 313.15 60115.199 60115.199 2876.087 2876.087 1000 -22767.702 -22767.702 -22929.713 -22929.713 313.42197 313.42197 60633.742 60633.742 276.77244 276.77244 Loop time of 68.0985 on 1 procs for 1000 steps with 4000 atoms Performance: 1.269 ns/day, 18.916 hours/ns, 14.685 timesteps/s, 58.738 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 | 67.899 | 67.899 | 67.899 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038506 | 0.038506 | 0.038506 | 0.0 | 0.06 Output | 0.0002711 | 0.0002711 | 0.0002711 | 0.0 | 0.00 Modify | 0.13645 | 0.13645 | 0.13645 | 0.0 | 0.20 Other | | 0.02383 | | | 0.03 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 = 314.963282845876, Press = -61.0472831948929 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 : 1000 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 1000 -22767.702 -22767.702 -22929.713 -22929.713 313.42197 313.42197 60633.742 60633.742 276.77244 276.77244 2000 -22763.805 -22763.805 -22927.753 -22927.753 317.16704 317.16704 60663.517 60663.517 -732.52153 -732.52153 Loop time of 66.3434 on 1 procs for 1000 steps with 4000 atoms Performance: 1.302 ns/day, 18.429 hours/ns, 15.073 timesteps/s, 60.292 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 | 66.184 | 66.184 | 66.184 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028206 | 0.028206 | 0.028206 | 0.0 | 0.04 Output | 0.00024358 | 0.00024358 | 0.00024358 | 0.0 | 0.00 Modify | 0.11871 | 0.11871 | 0.11871 | 0.0 | 0.18 Other | | 0.01226 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8131 ave 8131 max 8131 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: 558340 ave 558340 max 558340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558340 Ave neighs/atom = 139.585 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.147558952646, Press = -7.15421716555243 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 : 2000 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 2000 -22763.805 -22763.805 -22927.753 -22927.753 317.16704 317.16704 60663.517 60663.517 -732.52153 -732.52153 3000 -22747.021 -22747.021 -22908.382 -22908.382 312.16409 312.16409 60699.306 60699.306 -54.534935 -54.534935 Loop time of 62.3353 on 1 procs for 1000 steps with 4000 atoms Performance: 1.386 ns/day, 17.315 hours/ns, 16.042 timesteps/s, 64.169 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 | 62.173 | 62.173 | 62.173 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029587 | 0.029587 | 0.029587 | 0.0 | 0.05 Output | 5.1036e-05 | 5.1036e-05 | 5.1036e-05 | 0.0 | 0.00 Modify | 0.11936 | 0.11936 | 0.11936 | 0.0 | 0.19 Other | | 0.01331 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8141 ave 8141 max 8141 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: 558446 ave 558446 max 558446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558446 Ave neighs/atom = 139.6115 Neighbor list builds = 0 Dangerous builds = 0 60670.9430656437 LAMMPS calculation completed 629906675 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 : 3000 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 3000 -22726.64 -22726.64 -22898.122 -22898.122 331.74389 331.74389 60662.589 60662.589 3198.3841 3198.3841 4000 -22730.319 -22730.319 -22904.778 -22904.778 337.50263 337.50263 60690.086 60690.086 1286.8686 1286.8686 Loop time of 64.4406 on 1 procs for 1000 steps with 4000 atoms Performance: 1.341 ns/day, 17.900 hours/ns, 15.518 timesteps/s, 62.073 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 | 64.286 | 64.286 | 64.286 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02767 | 0.02767 | 0.02767 | 0.0 | 0.04 Output | 6.3218e-05 | 6.3218e-05 | 6.3218e-05 | 0.0 | 0.00 Modify | 0.1151 | 0.1151 | 0.1151 | 0.0 | 0.18 Other | | 0.01191 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8096 ave 8096 max 8096 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: 557628 ave 557628 max 557628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557628 Ave neighs/atom = 139.407 Neighbor list builds = 0 Dangerous builds = 0 60704.8318752342 LAMMPS calculation completed