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 = 3.0310889 3.0310889 3.0310889 Created orthogonal box = (0 0 0) to (30.310889 30.310889 30.310889) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (30.310889 30.310889 30.310889) create_atoms CPU = 0.000 seconds Initial system volume: 27848.1293284656 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_612225165948_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 = 7 ghost atom cutoff = 7 binsize = 3.5, 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 -10534.588 -10534.588 -10600 -10600 253.15 253.15 27848.129 27848.129 2508.8706 2508.8706 1000 -10463.45 -10463.45 -10530.625 -10530.625 259.97372 259.97372 27977.221 27977.221 1837.389 1837.389 Loop time of 44.6753 on 1 procs for 1000 steps with 2000 atoms Performance: 1.934 ns/day, 12.410 hours/ns, 22.384 timesteps/s, 44.767 katom-step/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.593 | 44.593 | 44.593 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015557 | 0.015557 | 0.015557 | 0.0 | 0.03 Output | 8.026e-05 | 8.026e-05 | 8.026e-05 | 0.0 | 0.00 Modify | 0.061194 | 0.061194 | 0.061194 | 0.0 | 0.14 Other | | 0.005703 | | | 0.01 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 = 254.175454502275, Press = -33.2171829464739 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 ghost atom cutoff = 7 binsize = 3.5, 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 -10463.45 -10463.45 -10530.625 -10530.625 259.97372 259.97372 27977.221 27977.221 1837.389 1837.389 2000 -10458.615 -10458.615 -10525.752 -10525.752 259.82567 259.82567 28018.313 28018.313 411.40047 411.40047 Loop time of 46.6415 on 1 procs for 1000 steps with 2000 atoms Performance: 1.852 ns/day, 12.956 hours/ns, 21.440 timesteps/s, 42.880 katom-step/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.559 | 46.559 | 46.559 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015025 | 0.015025 | 0.015025 | 0.0 | 0.03 Output | 4.2169e-05 | 4.2169e-05 | 4.2169e-05 | 0.0 | 0.00 Modify | 0.061961 | 0.061961 | 0.061961 | 0.0 | 0.13 Other | | 0.005292 | | | 0.01 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: 222408 ave 222408 max 222408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222408 Ave neighs/atom = 111.204 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.987810968729, Press = -6.26165672078742 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 ghost atom cutoff = 7 binsize = 3.5, 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 -10458.615 -10458.615 -10525.752 -10525.752 259.82567 259.82567 28018.313 28018.313 411.40047 411.40047 3000 -10460.535 -10460.535 -10527.284 -10527.284 258.32621 258.32621 28014.684 28014.684 120.42559 120.42559 Loop time of 46.7423 on 1 procs for 1000 steps with 2000 atoms Performance: 1.848 ns/day, 12.984 hours/ns, 21.394 timesteps/s, 42.788 katom-step/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.66 | 46.66 | 46.66 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015061 | 0.015061 | 0.015061 | 0.0 | 0.03 Output | 2.4466e-05 | 2.4466e-05 | 2.4466e-05 | 0.0 | 0.00 Modify | 0.06201 | 0.06201 | 0.06201 | 0.0 | 0.13 Other | | 0.005233 | | | 0.01 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: 222234 ave 222234 max 222234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222234 Ave neighs/atom = 111.117 Neighbor list builds = 0 Dangerous builds = 0 28008.7929093005 LAMMPS calculation completed