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 = 5.611073 5.611073 5.611073 Created orthogonal box = (0 0 0) to (56.11073 56.11073 56.11073) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (56.11073 56.11073 56.11073) create_atoms CPU = 0.001 seconds Initial system volume: 176659.80618122 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_959249795837_003#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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 6 6 6 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) = 18.26 | 18.26 | 18.26 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -85410.524 -85410.524 -85582.733 -85582.733 333.15 333.15 176659.81 176659.81 1041.351 1041.351 1000 -85231.873 -85231.873 -85407.274 -85407.274 339.32418 339.32418 176944.63 176944.63 -728.93731 -728.93731 Loop time of 15.6947 on 1 procs for 1000 steps with 4000 atoms Performance: 5.505 ns/day, 4.360 hours/ns, 63.716 timesteps/s, 254.864 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 | 15.477 | 15.477 | 15.477 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065226 | 0.065226 | 0.065226 | 0.0 | 0.42 Output | 9.6781e-05 | 9.6781e-05 | 9.6781e-05 | 0.0 | 0.00 Modify | 0.13272 | 0.13272 | 0.13272 | 0.0 | 0.85 Other | | 0.01991 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 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: 3.16e+06 ave 3.16e+06 max 3.16e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3160000 Ave neighs/atom = 790 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.422486231648, Press = 11.3495243093295 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 6 6 6 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) = 18.9 | 18.9 | 18.9 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -85231.873 -85231.873 -85407.274 -85407.274 339.32418 339.32418 176944.63 176944.63 -728.93731 -728.93731 2000 -85243.141 -85243.141 -85410.795 -85410.795 324.33725 324.33725 176904.34 176904.34 477.08454 477.08454 Loop time of 18.9261 on 1 procs for 1000 steps with 4000 atoms Performance: 4.565 ns/day, 5.257 hours/ns, 52.837 timesteps/s, 211.349 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 | 18.718 | 18.718 | 18.718 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060957 | 0.060957 | 0.060957 | 0.0 | 0.32 Output | 5.4552e-05 | 5.4552e-05 | 5.4552e-05 | 0.0 | 0.00 Modify | 0.12793 | 0.12793 | 0.12793 | 0.0 | 0.68 Other | | 0.01871 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 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: 3.16218e+06 ave 3.16218e+06 max 3.16218e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3162180 Ave neighs/atom = 790.545 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.128831494347, Press = -7.52719071943549 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 6 6 6 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) = 18.9 | 18.9 | 18.9 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -85243.141 -85243.141 -85410.795 -85410.795 324.33725 324.33725 176904.34 176904.34 477.08454 477.08454 3000 -85234.829 -85234.829 -85410.847 -85410.847 340.51784 340.51784 176868.03 176868.03 1831.9799 1831.9799 Loop time of 20.0472 on 1 procs for 1000 steps with 4000 atoms Performance: 4.310 ns/day, 5.569 hours/ns, 49.882 timesteps/s, 199.529 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 | 19.838 | 19.838 | 19.838 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061915 | 0.061915 | 0.061915 | 0.0 | 0.31 Output | 5.86e-05 | 5.86e-05 | 5.86e-05 | 0.0 | 0.00 Modify | 0.12947 | 0.12947 | 0.12947 | 0.0 | 0.65 Other | | 0.01784 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 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: 3.16205e+06 ave 3.16205e+06 max 3.16205e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3162046 Ave neighs/atom = 790.5115 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.953417020982, Press = 8.53999520652057 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 6 6 6 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) = 18.9 | 18.9 | 18.9 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -85234.829 -85234.829 -85410.847 -85410.847 340.51784 340.51784 176868.03 176868.03 1831.9799 1831.9799 4000 -85236.798 -85236.798 -85410.866 -85410.866 336.74624 336.74624 176961.68 176961.68 -1498.441 -1498.441 Loop time of 18.7527 on 1 procs for 1000 steps with 4000 atoms Performance: 4.607 ns/day, 5.209 hours/ns, 53.326 timesteps/s, 213.302 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 | 18.559 | 18.559 | 18.559 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057404 | 0.057404 | 0.057404 | 0.0 | 0.31 Output | 4.5325e-05 | 4.5325e-05 | 4.5325e-05 | 0.0 | 0.00 Modify | 0.11943 | 0.11943 | 0.11943 | 0.0 | 0.64 Other | | 0.01635 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 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: 3.16229e+06 ave 3.16229e+06 max 3.16229e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3162292 Ave neighs/atom = 790.573 Neighbor list builds = 0 Dangerous builds = 0 176920.264270761 LAMMPS calculation completed