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 = 5.4309498 5.4309498 5.4309498 Created orthogonal box = (0 0 0) to (54.309498 54.309498 54.309498) 1 by 1 by 1 MPI processor grid Created 8000 atoms using lattice units in orthogonal box = (0 0 0) to (54.309498 54.309498 54.309498) create_atoms CPU = 0.001 seconds Initial system volume: 160187.035286095 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_381114941873_003#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 = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 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) = 4.307 | 4.307 | 4.307 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -36695.537 -36695.537 -37039.998 -37039.998 333.15 333.15 160187.04 160187.04 2296.8378 2296.8378 1000 -36322.807 -36322.807 -36674.598 -36674.598 340.2388 340.2388 161006.45 161006.45 428.08152 428.08152 Loop time of 9.49814 on 1 procs for 1000 steps with 8000 atoms Performance: 9.097 ns/day, 2.638 hours/ns, 105.284 timesteps/s, 842.270 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 | 9.1745 | 9.1745 | 9.1745 | 0.0 | 96.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028844 | 0.028844 | 0.028844 | 0.0 | 0.30 Output | 9.3906e-05 | 9.3906e-05 | 9.3906e-05 | 0.0 | 0.00 Modify | 0.27197 | 0.27197 | 0.27197 | 0.0 | 2.86 Other | | 0.02275 | | | 0.24 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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 = 34 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.767311108221, Press = 11.1029218462252 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 = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -36322.807 -36322.807 -36674.598 -36674.598 340.2388 340.2388 161006.45 161006.45 428.08152 428.08152 2000 -36347.372 -36347.372 -36688.003 -36688.003 329.44609 329.44609 161067.76 161067.76 -168.90578 -168.90578 Loop time of 9.52982 on 1 procs for 1000 steps with 8000 atoms Performance: 9.066 ns/day, 2.647 hours/ns, 104.934 timesteps/s, 839.471 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 | 9.2005 | 9.2005 | 9.2005 | 0.0 | 96.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028758 | 0.028758 | 0.028758 | 0.0 | 0.30 Output | 6.5263e-05 | 6.5263e-05 | 6.5263e-05 | 0.0 | 0.00 Modify | 0.27764 | 0.27764 | 0.27764 | 0.0 | 2.91 Other | | 0.02287 | | | 0.24 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 273008 ave 273008 max 273008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273008 Ave neighs/atom = 34.126 Neighbor list builds = 0 Dangerous builds = 0 161039.904810988 LAMMPS calculation completed d