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 = 3.9218015 3.9218015 3.9218015 Created orthogonal box = (0 0 0) to (39.218015 39.218015 39.218015) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (39.218015 39.218015 39.218015) create_atoms CPU = 0.001 seconds Initial system volume: 60319.3728502665 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_115316750986_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 = 7.6187641 ghost atom cutoff = 7.6187641 binsize = 3.809382, bins = 11 11 11 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -23249.066 -23249.066 -23400.598 -23400.598 293.15 293.15 60319.373 60319.373 2683.1299 2683.1299 1000 -23095.157 -23095.157 -23243.237 -23243.237 286.47087 286.47087 61103.216 61103.216 457.52999 457.52999 Loop time of 15.0043 on 1 procs for 1000 steps with 4000 atoms Performance: 5.758 ns/day, 4.168 hours/ns, 66.648 timesteps/s, 266.591 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 | 14.823 | 14.823 | 14.823 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025657 | 0.025657 | 0.025657 | 0.0 | 0.17 Output | 0.00013016 | 0.00013016 | 0.00013016 | 0.0 | 0.00 Modify | 0.13879 | 0.13879 | 0.13879 | 0.0 | 0.92 Other | | 0.01679 | | | 0.11 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: 536000 ave 536000 max 536000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536000 Ave neighs/atom = 134 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.502319771405, Press = 22.6540054836517 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 = 7.6187641 ghost atom cutoff = 7.6187641 binsize = 3.809382, bins = 11 11 11 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -23095.157 -23095.157 -23243.237 -23243.237 286.47087 286.47087 61103.216 61103.216 457.52999 457.52999 2000 -23087.983 -23087.983 -23239.575 -23239.575 293.26379 293.26379 61155.141 61155.141 -869.9814 -869.9814 Loop time of 20.9669 on 1 procs for 1000 steps with 4000 atoms Performance: 4.121 ns/day, 5.824 hours/ns, 47.694 timesteps/s, 190.776 katom-step/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.765 | 20.765 | 20.765 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027771 | 0.027771 | 0.027771 | 0.0 | 0.13 Output | 8.1713e-05 | 8.1713e-05 | 8.1713e-05 | 0.0 | 0.00 Modify | 0.15537 | 0.15537 | 0.15537 | 0.0 | 0.74 Other | | 0.01836 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5847 ave 5847 max 5847 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: 533568 ave 533568 max 533568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533568 Ave neighs/atom = 133.392 Neighbor list builds = 0 Dangerous builds = 0 61114.3200052888 LAMMPS calculation completed