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 = 5.1775535 5.1775535 5.1775535 Created orthogonal box = (0 0 0) to (51.775535 51.775535 51.775535) 1 by 1 by 1 MPI processor grid Created 8000 atoms using lattice units in orthogonal box = (0 0 0) to (51.775535 51.775535 51.775535) create_atoms CPU = 0.001 seconds Initial system volume: 138794.986579765 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_800412945727_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 = 5.5554692 ghost atom cutoff = 5.5554692 binsize = 2.7777346, 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 -27091.352 -27091.352 -27435.814 -27435.814 333.15 333.15 138794.99 138794.99 2650.8532 2650.8532 1000 -26708.382 -26708.382 -27055.646 -27055.646 335.86025 335.86025 139233.33 139233.33 602.48037 602.48037 Loop time of 8.97569 on 1 procs for 1000 steps with 8000 atoms Performance: 9.626 ns/day, 2.493 hours/ns, 111.412 timesteps/s, 891.297 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 | 8.6312 | 8.6312 | 8.6312 | 0.0 | 96.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029832 | 0.029832 | 0.029832 | 0.0 | 0.33 Output | 0.00010878 | 0.00010878 | 0.00010878 | 0.0 | 0.00 Modify | 0.29174 | 0.29174 | 0.29174 | 0.0 | 3.25 Other | | 0.02281 | | | 0.25 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 = 330.736246947014, Press = 34.3446848805228 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 = 5.5554692 ghost atom cutoff = 5.5554692 binsize = 2.7777346, 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 -26708.382 -26708.382 -27055.646 -27055.646 335.86025 335.86025 139233.33 139233.33 602.48037 602.48037 2000 -26751.651 -26751.651 -27098.677 -27098.677 335.6306 335.6306 139275.74 139275.74 364.58648 364.58648 Loop time of 8.5543 on 1 procs for 1000 steps with 8000 atoms Performance: 10.100 ns/day, 2.376 hours/ns, 116.900 timesteps/s, 935.202 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 | 8.2308 | 8.2308 | 8.2308 | 0.0 | 96.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027679 | 0.027679 | 0.027679 | 0.0 | 0.32 Output | 6.8849e-05 | 6.8849e-05 | 6.8849e-05 | 0.0 | 0.00 Modify | 0.2744 | 0.2744 | 0.2744 | 0.0 | 3.21 Other | | 0.02137 | | | 0.25 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: 289362 ave 289362 max 289362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 289362 Ave neighs/atom = 36.17025 Neighbor list builds = 0 Dangerous builds = 0 139316.46375565 LAMMPS calculation completed d ed