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 = 3.3162638 3.3162638 3.3162638 Created orthogonal box = (0 0 0) to (33.162638 33.162638 33.162638) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (33.162638 33.162638 33.162638) create_atoms CPU = 0.000 seconds Initial system volume: 36470.9611404458 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_359768485367_000#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 = 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -23637.729 -23637.729 -23703.141 -23703.141 253.15 253.15 36470.961 36470.961 1915.6853 1915.6853 1000 -23559.465 -23559.465 -23624.305 -23624.305 250.93671 250.93671 36509.132 36509.132 1804.204 1804.204 Loop time of 156.053 on 1 procs for 1000 steps with 2000 atoms Performance: 0.554 ns/day, 43.348 hours/ns, 6.408 timesteps/s, 12.816 katom-step/s 87.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 155.91 | 155.91 | 155.91 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033184 | 0.033184 | 0.033184 | 0.0 | 0.02 Output | 0.00010259 | 0.00010259 | 0.00010259 | 0.0 | 0.00 Modify | 0.097913 | 0.097913 | 0.097913 | 0.0 | 0.06 Other | | 0.009488 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 249.960112254331, Press = 10.1439480912918 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 = 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -23559.465 -23559.465 -23624.305 -23624.305 250.93671 250.93671 36509.132 36509.132 1804.204 1804.204 2000 -23566.825 -23566.825 -23632.571 -23632.571 254.44266 254.44266 36491.675 36491.675 2301.6056 2301.6056 Loop time of 158.445 on 1 procs for 1000 steps with 2000 atoms Performance: 0.545 ns/day, 44.012 hours/ns, 6.311 timesteps/s, 12.623 katom-step/s 86.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 158.32 | 158.32 | 158.32 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04075 | 0.04075 | 0.04075 | 0.0 | 0.03 Output | 7.3308e-05 | 7.3308e-05 | 7.3308e-05 | 0.0 | 0.00 Modify | 0.081045 | 0.081045 | 0.081045 | 0.0 | 0.05 Other | | 0.007368 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4103 ave 4103 max 4103 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: 127288 ave 127288 max 127288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127288 Ave neighs/atom = 63.644 Neighbor list builds = 0 Dangerous builds = 0 36528.4398470825 LAMMPS calculation completed