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 = 3.1430736 3.1430736 3.1430736 Created orthogonal box = (0 0 0) to (31.430736 31.430736 31.430736) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (31.430736 31.430736 31.430736) create_atoms CPU = 0.000 seconds Initial system volume: 31050.1469652883 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_680820064987_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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17720.365 -17720.365 -17801.28 -17801.28 313.15 313.15 31050.147 31050.147 2783.4357 2783.4357 1000 -17648.444 -17648.444 -17732.154 -17732.154 323.96943 323.96943 31322.158 31322.158 -237.76288 -237.76288 Loop time of 4.83232 on 1 procs for 1000 steps with 2000 atoms Performance: 17.880 ns/day, 1.342 hours/ns, 206.940 timesteps/s, 413.880 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 | 4.7307 | 4.7307 | 4.7307 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018435 | 0.018435 | 0.018435 | 0.0 | 0.38 Output | 5.6036e-05 | 5.6036e-05 | 5.6036e-05 | 0.0 | 0.00 Modify | 0.075822 | 0.075822 | 0.075822 | 0.0 | 1.57 Other | | 0.007264 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 314.05487435867, Press = 10.3717098865624 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17648.444 -17648.444 -17732.154 -17732.154 323.96943 323.96943 31322.158 31322.158 -237.76288 -237.76288 2000 -17652.659 -17652.659 -17732.563 -17732.563 309.23566 309.23566 31311.466 31311.466 1737.7881 1737.7881 Loop time of 4.72114 on 1 procs for 1000 steps with 2000 atoms Performance: 18.301 ns/day, 1.311 hours/ns, 211.813 timesteps/s, 423.627 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 | 4.6308 | 4.6308 | 4.6308 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016141 | 0.016141 | 0.016141 | 0.0 | 0.34 Output | 6.8799e-05 | 6.8799e-05 | 6.8799e-05 | 0.0 | 0.00 Modify | 0.068038 | 0.068038 | 0.068038 | 0.0 | 1.44 Other | | 0.006102 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224004 ave 224004 max 224004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224004 Ave neighs/atom = 112.002 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.959480587064, Press = 6.57993900018135 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17652.659 -17652.659 -17732.563 -17732.563 309.23566 309.23566 31311.466 31311.466 1737.7881 1737.7881 3000 -17648.646 -17648.646 -17731.018 -17731.018 318.78643 318.78643 31301.274 31301.274 3190.2598 3190.2598 Loop time of 4.9019 on 1 procs for 1000 steps with 2000 atoms Performance: 17.626 ns/day, 1.362 hours/ns, 204.003 timesteps/s, 408.005 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 | 4.8083 | 4.8083 | 4.8083 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016595 | 0.016595 | 0.016595 | 0.0 | 0.34 Output | 6.2727e-05 | 6.2727e-05 | 6.2727e-05 | 0.0 | 0.00 Modify | 0.07081 | 0.07081 | 0.07081 | 0.0 | 1.44 Other | | 0.006092 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224012 ave 224012 max 224012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224012 Ave neighs/atom = 112.006 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.881517997852, Press = 5.0515181979366 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 neighborhbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17672.976 -17672.976 -17742.683 -17742.683 269.77528 269.77528 31300.379 31300.379 -2737.9136 -2737.9136 4000 -17667.172 -17667.172 -17738.574 -17738.574 276.33473 276.33473 31311.234 31311.234 -2175.0163 -2175.0163 Loop time of 4.22083 on 1 procs for 1000 steps with 2000 atoms Performance: 20.470 ns/day, 1.172 hours/ns, 236.920 timesteps/s, 473.841 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 | 4.1411 | 4.1411 | 4.1411 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013881 | 0.013881 | 0.013881 | 0.0 | 0.33 Output | 3.1019e-05 | 3.1019e-05 | 3.1019e-05 | 0.0 | 0.00 Modify | 0.060783 | 0.060783 | 0.060783 | 0.0 | 1.44 Other | | 0.005072 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.940058345669, Press = -8.22178530627599 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 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 : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17667.172 -17667.172 -17738.574 -17738.574 276.33473 276.33473 31311.234 31311.234 -2175.0163 -2175.0163 5000 -17670.862 -17670.862 -17742.034 -17742.034 275.44374 275.44374 31295.816 31295.816 -725.97709 -725.97709 Loop time of 4.22914 on 1 procs for 1000 steps with 2000 atoms Performance: 20.430 ns/day, 1.175 hours/ns, 236.455 timesteps/s, 472.909 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 | 4.1488 | 4.1488 | 4.1488 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013854 | 0.013854 | 0.013854 | 0.0 | 0.33 Output | 5.7358e-05 | 5.7358e-05 | 5.7358e-05 | 0.0 | 0.00 Modify | 0.061257 | 0.061257 | 0.061257 | 0.0 | 1.45 Other | | 0.005174 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224006 ave 224006 max 224006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224006 Ave neighs/atom = 112.003 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.913136591423, Press = -5.54301191210562 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 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 : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17670.862 -17670.862 -17742.034 -17742.034 275.44374 275.44374 31295.816 31295.816 -725.97709 -725.97709 6000 -17670.979 -17670.979 -17741.14 -17741.14 271.5299 271.5299 31290.163 31290.163 -786.75108 -786.75108 Loop time of 4.20883 on 1 procs for 1000 steps with 2000 atoms Performance: 20.528 ns/day, 1.169 hours/ns, 237.596 timesteps/s, 475.191 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 | 4.1293 | 4.1293 | 4.1293 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013903 | 0.013903 | 0.013903 | 0.0 | 0.33 Output | 2.7843e-05 | 2.7843e-05 | 2.7843e-05 | 0.0 | 0.00 Modify | 0.060474 | 0.060474 | 0.060474 | 0.0 | 1.44 Other | | 0.005099 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 31285.9178320776 LAMMPS calculation completed