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 = 3.1474145 3.1474145 3.1474145 Created orthogonal box = (0 0 0) to (31.474145 31.474145 31.474145) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (31.474145 31.474145 31.474145) create_atoms CPU = 0.000 seconds Initial system volume: 31178.9746672538 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_679329885632_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 = 8.1960961 ghost atom cutoff = 8.1960961 binsize = 4.098048, bins = 8 8 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13772.659 -13772.659 -13858.742 -13858.742 333.15 333.15 31178.975 31178.975 2949.0036 2949.0036 1000 -13683.889 -13683.889 -13770.763 -13770.763 336.20805 336.20805 31321.679 31321.679 -2569.2693 -2569.2693 Loop time of 4.69884 on 1 procs for 1000 steps with 2000 atoms Performance: 18.388 ns/day, 1.305 hours/ns, 212.818 timesteps/s, 425.637 katom-step/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6117 | 4.6117 | 4.6117 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019414 | 0.019414 | 0.019414 | 0.0 | 0.41 Output | 7.7015e-05 | 7.7015e-05 | 7.7015e-05 | 0.0 | 0.00 Modify | 0.06128 | 0.06128 | 0.06128 | 0.0 | 1.30 Other | | 0.006381 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 336000 ave 336000 max 336000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336000 Ave neighs/atom = 168 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 334.507413698318, Press = -156.268661605985 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 = 8.1960961 ghost atom cutoff = 8.1960961 binsize = 4.098048, bins = 8 8 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13683.889 -13683.889 -13770.763 -13770.763 336.20805 336.20805 31321.679 31321.679 -2569.2693 -2569.2693 2000 -13681.627 -13681.627 -13769.743 -13769.743 341.01687 341.01687 31293.509 31293.509 960.69643 960.69643 Loop time of 5.25234 on 1 procs for 1000 steps with 2000 atoms Performance: 16.450 ns/day, 1.459 hours/ns, 190.391 timesteps/s, 380.783 katom-step/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1618 | 5.1618 | 5.1618 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019344 | 0.019344 | 0.019344 | 0.0 | 0.37 Output | 6.6976e-05 | 6.6976e-05 | 6.6976e-05 | 0.0 | 0.00 Modify | 0.064681 | 0.064681 | 0.064681 | 0.0 | 1.23 Other | | 0.006457 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 306020 ave 306020 max 306020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306020 Ave neighs/atom = 153.01 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.683112509117, Press = -6.99458303484593 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 = 8.1960961 ghost atom cutoff = 8.1960961 binsize = 4.098048, bins = 8 8 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13681.627 -13681.627 -13769.743 -13769.743 341.01687 341.01687 31293.509 31293.509 960.69643 960.69643 3000 -13677.622 -13677.622 -13764.707 -13764.707 337.02763 337.02763 31260.29 31260.29 5417.2168 5417.2168 Loop time of 5.30979 on 1 procs for 1000 steps with 2000 atoms Performance: 16.272 ns/day, 1.475 hours/ns, 188.331 timesteps/s, 376.663 katom-step/s 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.22 | 5.22 | 5.22 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019347 | 0.019347 | 0.019347 | 0.0 | 0.36 Output | 5.1487e-05 | 5.1487e-05 | 5.1487e-05 | 0.0 | 0.00 Modify | 0.063913 | 0.063913 | 0.063913 | 0.0 | 1.20 Other | | 0.006438 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 306642 ave 306642 max 306642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306642 Ave neighs/atom = 153.321 Neighbor list builds = 0 Dangerous builds = 0 31299.9662256464 LAMMPS calculation completed 64420982 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 = 8.1960961 ghost atom cutoff = 8.1960961 binsize = 4.098048, bins = 8 8 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13722.379 -13722.379 -13790.382 -13790.382 263.1795 263.1795 31232.683 31232.683 4155.1596 4155.1596 4000 -13731.288 -13731.288 -13797.376 -13797.376 255.76731 255.76731 31283.934 31283.934 -2299.502 -2299.502 Loop time of 5.37706 on 1 procs for 1000 steps with 2000 atoms Performance: 16.068 ns/day, 1.494 hours/ns, 185.975 timesteps/s, 371.951 katom-step/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2864 | 5.2864 | 5.2864 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019862 | 0.019862 | 0.019862 | 0.0 | 0.37 Output | 4.5625e-05 | 4.5625e-05 | 4.5625e-05 | 0.0 | 0.00 Modify | 0.064348 | 0.064348 | 0.064348 | 0.0 | 1.20 Other | | 0.006421 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 308870 ave 308870 max 308870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 308870 Ave neighs/atom = 154.435 Neighbor list builds = 0 Dangerous builds = 0 31267.684117181 LAMMPS calculation completed