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 = 4.0248454 4.0248454 4.0248454 Created orthogonal box = (0 0 0) to (40.248454 40.248454 40.248454) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (40.248454 40.248454 40.248454) create_atoms CPU = 0.001 seconds Initial system volume: 65200.0009270542 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_149316865608_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 = 8.365 ghost atom cutoff = 8.365 binsize = 4.1825, bins = 10 10 10 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -10422.048 -10422.048 -10583.918 -10583.918 313.15 313.15 65200.001 65200.001 2651.8004 2651.8004 1000 -10242.573 -10242.573 -10407.083 -10407.083 318.25678 318.25678 66811.487 66811.487 514.7202 514.7202 Loop time of 10.606 on 1 procs for 1000 steps with 4000 atoms Performance: 8.146 ns/day, 2.946 hours/ns, 94.286 timesteps/s, 377.144 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 | 10.396 | 10.396 | 10.396 | 0.0 | 98.02 Neigh | 0.019443 | 0.019443 | 0.019443 | 0.0 | 0.18 Comm | 0.032336 | 0.032336 | 0.032336 | 0.0 | 0.30 Output | 0.00013686 | 0.00013686 | 0.00013686 | 0.0 | 0.00 Modify | 0.14374 | 0.14374 | 0.14374 | 0.0 | 1.36 Other | | 0.01486 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8165 ave 8165 max 8165 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: 567002 ave 567002 max 567002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567002 Ave neighs/atom = 141.7505 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 312.501862111711, Press = 58.6006798013415 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 = 8.365 ghost atom cutoff = 8.365 binsize = 4.1825, bins = 10 10 10 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -10242.573 -10242.573 -10407.083 -10407.083 318.25678 318.25678 66811.487 66811.487 514.7202 514.7202 2000 -10252.55 -10252.55 -10414.164 -10414.164 312.65447 312.65447 66818.994 66818.994 -312.67595 -312.67595 Loop time of 9.92705 on 1 procs for 1000 steps with 4000 atoms Performance: 8.703 ns/day, 2.758 hours/ns, 100.735 timesteps/s, 402.939 katom-step/s 96.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7461 | 9.7461 | 9.7461 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034922 | 0.034922 | 0.034922 | 0.0 | 0.35 Output | 7.969e-05 | 7.969e-05 | 7.969e-05 | 0.0 | 0.00 Modify | 0.1309 | 0.1309 | 0.1309 | 0.0 | 1.32 Other | | 0.015 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8140 ave 8140 max 8140 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: 566646 ave 566646 max 566646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566646 Ave neighs/atom = 141.6615 Neighbor list builds = 0 Dangerous builds = 0 66795.4938936378 LAMMPS calculation completed ed