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 = 3.5213917 3.5213917 3.5213917 Created orthogonal box = (0 0 0) to (35.213917 35.213917 35.213917) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (35.213917 35.213917 35.213917) create_atoms CPU = 0.001 seconds Initial system volume: 43665.9614516893 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_461927113651_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 = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, 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 43665.961 43665.961 3200.9062 3200.9062 1000 -17532.212 -17532.212 -17662.119 -17662.119 251.31403 251.31403 44018.396 44018.396 266.49496 266.49496 Loop time of 61.3356 on 1 procs for 1000 steps with 4000 atoms Performance: 1.409 ns/day, 17.038 hours/ns, 16.304 timesteps/s, 65.215 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 | 61.162 | 61.162 | 61.162 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024949 | 0.024949 | 0.024949 | 0.0 | 0.04 Output | 8.9889e-05 | 8.9889e-05 | 8.9889e-05 | 0.0 | 0.00 Modify | 0.13311 | 0.13311 | 0.13311 | 0.0 | 0.22 Other | | 0.01516 | | | 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: 344000 ave 344000 max 344000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344000 Ave neighs/atom = 86 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.456344863797, Press = -37.015233433253 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 = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, 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 -17532.212 -17532.212 -17662.119 -17662.119 251.31403 251.31403 44018.396 44018.396 266.49496 266.49496 2000 -17543.872 -17543.872 -17674.664 -17674.664 253.02591 253.02591 44024.547 44024.547 -980.98883 -980.98883 Loop time of 64.0134 on 1 procs for 1000 steps with 4000 atoms Performance: 1.350 ns/day, 17.782 hours/ns, 15.622 timesteps/s, 62.487 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 | 63.848 | 63.848 | 63.848 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02278 | 0.02278 | 0.02278 | 0.0 | 0.04 Output | 7.5612e-05 | 7.5612e-05 | 7.5612e-05 | 0.0 | 0.00 Modify | 0.12985 | 0.12985 | 0.12985 | 0.0 | 0.20 Other | | 0.0128 | | | 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: 342746 ave 342746 max 342746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342746 Ave neighs/atom = 85.6865 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.357855853119, Press = -5.41077224638948 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 = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, 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 -17543.872 -17543.872 -17674.664 -17674.664 253.02591 253.02591 44024.547 44024.547 -980.98883 -980.98883 3000 -17540.707 -17540.707 -17670.094 -17670.094 250.30793 250.30793 44044.981 44044.981 -1497.0278 -1497.0278 Loop time of 63.8126 on 1 procs for 1000 steps with 4000 atoms Performance: 1.354 ns/day, 17.726 hours/ns, 15.671 timesteps/s, 62.683 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 | 63.655 | 63.655 | 63.655 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022105 | 0.022105 | 0.022105 | 0.0 | 0.03 Output | 6.92e-05 | 6.92e-05 | 6.92e-05 | 0.0 | 0.00 Modify | 0.1241 | 0.1241 | 0.1241 | 0.0 | 0.19 Other | | 0.01141 | | | 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: 342806 ave 342806 max 342806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342806 Ave neighs/atom = 85.7015 Neighbor list builds = 0 Dangerous builds = 0 44014.5077923419 LAMMPS calculation completed