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 = 6.5814195 6.5814195 6.5814195 Created orthogonal box = (0 0 0) to (65.814195 65.814195 65.814195) 1 by 1 by 1 MPI processor grid Created 8000 atoms using lattice units in orthogonal box = (0 0 0) to (65.814195 65.814195 65.814195) create_atoms CPU = 0.001 seconds Initial system volume: 285074.72533011 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_329881861557_002#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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 20 20 20 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) = 4.314 | 4.314 | 4.314 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -24774.402 -24774.402 -25077.505 -25077.505 293.15 293.15 285074.73 285074.73 1135.6601 1135.6601 1000 -24442.838 -24442.838 -24744.905 -24744.905 292.14793 292.14793 286882.04 286882.04 6.5018014 6.5018014 Loop time of 21.244 on 1 procs for 1000 steps with 8000 atoms Performance: 4.067 ns/day, 5.901 hours/ns, 47.072 timesteps/s, 376.578 katom-step/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.862 | 20.862 | 20.862 | 0.0 | 98.20 Neigh | 0.045073 | 0.045073 | 0.045073 | 0.0 | 0.21 Comm | 0.034851 | 0.034851 | 0.034851 | 0.0 | 0.16 Output | 8.9668e-05 | 8.9668e-05 | 8.9668e-05 | 0.0 | 0.00 Modify | 0.26695 | 0.26695 | 0.26695 | 0.0 | 1.26 Other | | 0.03492 | | | 0.16 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6453 ave 6453 max 6453 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: 264908 ave 264908 max 264908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264908 Ave neighs/atom = 33.1135 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 292.309343339823, Press = 5.27252244168501 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 20 20 20 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) = 4.314 | 4.314 | 4.314 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -24442.838 -24442.838 -24744.905 -24744.905 292.14793 292.14793 286882.04 286882.04 6.5018014 6.5018014 2000 -24458.472 -24458.472 -24760.488 -24760.488 292.09819 292.09819 287011.77 287011.77 -357.17958 -357.17958 Loop time of 21.3237 on 1 procs for 1000 steps with 8000 atoms Performance: 4.052 ns/day, 5.923 hours/ns, 46.896 timesteps/s, 375.169 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.98 | 20.98 | 20.98 | 0.0 | 98.39 Neigh | 0.041277 | 0.041277 | 0.041277 | 0.0 | 0.19 Comm | 0.028581 | 0.028581 | 0.028581 | 0.0 | 0.13 Output | 0.0001102 | 0.0001102 | 0.0001102 | 0.0 | 0.00 Modify | 0.25308 | 0.25308 | 0.25308 | 0.0 | 1.19 Other | | 0.02088 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6486 ave 6486 max 6486 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: 265110 ave 265110 max 265110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 265110 Ave neighs/atom = 33.13875 Neighbor list builds = 4 Dangerous builds = 0 286663.734771371 LAMMPS calculation completed