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 = 2.8553125 2.8553125 2.8553125 Created orthogonal box = (0 0 0) to (28.553125 28.553125 28.553125) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (28.553125 28.553125 28.553125) create_atoms CPU = 0.000 seconds Initial system volume: 23278.8194388415 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_143977152728_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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, 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) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -7950.2173 -7950.2173 -8025.9646 -8025.9646 293.15 293.15 23278.819 23278.819 3475.6054 3475.6054 1000 -7875.696 -7875.696 -7950.0134 -7950.0134 287.61576 287.61576 23368.163 23368.163 1051.2284 1051.2284 Loop time of 4.12078 on 1 procs for 1000 steps with 2000 atoms Performance: 20.967 ns/day, 1.145 hours/ns, 242.673 timesteps/s, 485.345 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 | 4.0263 | 4.0263 | 4.0263 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021534 | 0.021534 | 0.021534 | 0.0 | 0.52 Output | 0.00010059 | 0.00010059 | 0.00010059 | 0.0 | 0.00 Modify | 0.066286 | 0.066286 | 0.066286 | 0.0 | 1.61 Other | | 0.006603 | | | 0.16 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: 272000 ave 272000 max 272000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272000 Ave neighs/atom = 136 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.353323778906, Press = -8.4285240391656 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, 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) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -7875.696 -7875.696 -7950.0134 -7950.0134 287.61576 287.61576 23368.163 23368.163 1051.2284 1051.2284 2000 -7876.1871 -7876.1871 -7951.3379 -7951.3379 290.8414 290.8414 23385.235 23385.235 60.451119 60.451119 Loop time of 5.00673 on 1 procs for 1000 steps with 2000 atoms Performance: 17.257 ns/day, 1.391 hours/ns, 199.731 timesteps/s, 399.462 katom-step/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9105 | 4.9105 | 4.9105 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021127 | 0.021127 | 0.021127 | 0.0 | 0.42 Output | 9.6681e-05 | 9.6681e-05 | 9.6681e-05 | 0.0 | 0.00 Modify | 0.068025 | 0.068025 | 0.068025 | 0.0 | 1.36 Other | | 0.006938 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5433 ave 5433 max 5433 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: 278390 ave 278390 max 278390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278390 Ave neighs/atom = 139.195 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.925847285756, Press = -6.01634536802426 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, 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) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -7876.1871 -7876.1871 -7951.3379 -7951.3379 290.8414 290.8414 23385.235 23385.235 60.451119 60.451119 3000 -7869.8338 -7869.8338 -7943.4605 -7943.4605 284.94305 284.94305 23383.227 23383.227 -91.200169 -91.200169 Loop time of 4.91176 on 1 procs for 1000 steps with 2000 atoms Performance: 17.590 ns/day, 1.364 hours/ns, 203.593 timesteps/s, 407.186 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 | 4.817 | 4.817 | 4.817 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021061 | 0.021061 | 0.021061 | 0.0 | 0.43 Output | 6.2798e-05 | 6.2798e-05 | 6.2798e-05 | 0.0 | 0.00 Modify | 0.066881 | 0.066881 | 0.066881 | 0.0 | 1.36 Other | | 0.006741 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456 ave 5456 max 5456 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: 277368 ave 277368 max 277368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277368 Ave neighs/atom = 138.684 Neighbor list builds = 0 Dangerous builds = 0 23390.7013518825 LAMMPS calculation completed