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 = 3.5213918 3.5213918 3.5213918 Created orthogonal box = (0 0 0) to (35.213918 35.213918 35.213918) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (35.213918 35.213918 35.213918) create_atoms CPU = 0.001 seconds Initial system volume: 43665.9620060214 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_700541006254_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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17669.144 -17669.144 -17800 -17800 253.15 253.15 43665.962 43665.962 3200.8815 3200.8815 1000 -17532.223 -17532.223 -17662.133 -17662.133 251.32067 251.32067 44018.385 44018.385 267.08744 267.08744 Loop time of 47.2238 on 1 procs for 1000 steps with 4000 atoms Performance: 1.830 ns/day, 13.118 hours/ns, 21.176 timesteps/s, 84.703 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 | 47.061 | 47.061 | 47.061 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023648 | 0.023648 | 0.023648 | 0.0 | 0.05 Output | 0.00014103 | 0.00014103 | 0.00014103 | 0.0 | 0.00 Modify | 0.12598 | 0.12598 | 0.12598 | 0.0 | 0.27 Other | | 0.01344 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 312000 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.45484448651, Press = -37.022190204653 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17532.223 -17532.223 -17662.133 -17662.133 251.32067 251.32067 44018.385 44018.385 267.08744 267.08744 2000 -17543.793 -17543.793 -17674.631 -17674.631 253.11588 253.11588 44025.33 44025.33 -1009.3743 -1009.3743 Loop time of 52.1625 on 1 procs for 1000 steps with 4000 atoms Performance: 1.656 ns/day, 14.490 hours/ns, 19.171 timesteps/s, 76.683 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 | 52.007 | 52.007 | 52.007 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021061 | 0.021061 | 0.021061 | 0.0 | 0.04 Output | 8.6153e-05 | 8.6153e-05 | 8.6153e-05 | 0.0 | 0.00 Modify | 0.12224 | 0.12224 | 0.12224 | 0.0 | 0.23 Other | | 0.01187 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 314088 ave 314088 max 314088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314088 Ave neighs/atom = 78.522 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.386703805773, Press = -5.4834557057536 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17543.793 -17543.793 -17674.631 -17674.631 253.11588 253.11588 44025.33 44025.33 -1009.3743 -1009.3743 3000 -17540.736 -17540.736 -17670.313 -17670.313 250.67529 250.67529 44035.59 44035.59 -1123.7283 -1123.7283 Loop time of 52.2339 on 1 procs for 1000 steps with 4000 atoms Performance: 1.654 ns/day, 14.509 hours/ns, 19.145 timesteps/s, 76.579 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 | 52.085 | 52.085 | 52.085 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02066 | 0.02066 | 0.02066 | 0.0 | 0.04 Output | 8.2726e-05 | 8.2726e-05 | 8.2726e-05 | 0.0 | 0.00 Modify | 0.11767 | 0.11767 | 0.11767 | 0.0 | 0.23 Other | | 0.01012 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 313904 ave 313904 max 313904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313904 Ave neighs/atom = 78.476 Neighbor list builds = 0 Dangerous builds = 0 44014.5954922569 LAMMPS calculation completed