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 = 2.8169555 2.8169555 2.8169555 Created orthogonal box = (0 0 0) to (28.169555 28.169555 28.169555) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (28.169555 28.169555 28.169555) create_atoms CPU = 0.000 seconds Initial system volume: 22353.2136586035 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_922363340570_001#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 ghost atom cutoff = 8 binsize = 4, 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 -7887.8987 -7887.8987 -7953.3104 -7953.3104 253.15 253.15 22353.214 22353.214 3125.5869 3125.5869 1000 -7868.6066 -7868.6066 -7933.44 -7933.44 250.91202 250.91202 23185.439 23185.439 -1134.4279 -1134.4279 Loop time of 22.6349 on 1 procs for 1000 steps with 2000 atoms Performance: 3.817 ns/day, 6.287 hours/ns, 44.180 timesteps/s, 88.359 katom-step/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.116 | 22.116 | 22.116 | 0.0 | 97.71 Neigh | 0.0098955 | 0.0098955 | 0.0098955 | 0.0 | 0.04 Comm | 0.10363 | 0.10363 | 0.10363 | 0.0 | 0.46 Output | 0.00011892 | 0.00011892 | 0.00011892 | 0.0 | 0.00 Modify | 0.33925 | 0.33925 | 0.33925 | 0.0 | 1.50 Other | | 0.06639 | | | 0.29 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: 344148 ave 344148 max 344148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344148 Ave neighs/atom = 172.074 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 252.452607920988, Press = -49.9134372727803 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 ghost atom cutoff = 8 binsize = 4, 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 -7868.6066 -7868.6066 -7933.44 -7933.44 250.91202 250.91202 23185.439 23185.439 -1134.4279 -1134.4279 2000 -7869.1419 -7869.1419 -7934.3866 -7934.3866 252.50372 252.50372 23176.448 23176.448 -2384.8536 -2384.8536 Loop time of 8.35673 on 1 procs for 1000 steps with 2000 atoms Performance: 10.339 ns/day, 2.321 hours/ns, 119.664 timesteps/s, 239.328 katom-step/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1627 | 8.1627 | 8.1627 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039796 | 0.039796 | 0.039796 | 0.0 | 0.48 Output | 0.00011597 | 0.00011597 | 0.00011597 | 0.0 | 0.00 Modify | 0.14304 | 0.14304 | 0.14304 | 0.0 | 1.71 Other | | 0.01113 | | | 0.13 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: 344204 ave 344204 max 344204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344204 Ave neighs/atom = 172.102 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.696295169765, Press = -6.6735681220672 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 ghost atom cutoff = 8 binsize = 4, 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 -7869.1419 -7869.1419 -7934.3866 -7934.3866 252.50372 252.50372 23176.448 23176.448 -2384.8536 -2384.8536 3000 -7904.4465 -7904.4465 -7970.0875 -7970.0875 254.03756 254.03756 23112.743 23112.743 -132.17272 -132.17272 Loop time of 7.88448 on 1 procs for 1000 steps with 2000 atoms Performance: 10.958 ns/day, 2.190 hours/ns, 126.831 timesteps/s, 253.663 katom-step/s 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7195 | 7.7195 | 7.7195 | 0.0 | 97.91 Neigh | 0.027763 | 0.027763 | 0.027763 | 0.0 | 0.35 Comm | 0.030793 | 0.030793 | 0.030793 | 0.0 | 0.39 Output | 5.6786e-05 | 5.6786e-05 | 5.6786e-05 | 0.0 | 0.00 Modify | 0.09309 | 0.09309 | 0.09309 | 0.0 | 1.18 Other | | 0.01327 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5531 ave 5531 max 5531 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: 353482 ave 353482 max 353482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353482 Ave neighs/atom = 176.741 Neighbor list builds = 2 Dangerous builds = 0 23141.986534531 LAMMPS calculation completed