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 = 3.5199999 3.5199999 3.5199999 Created orthogonal box = (0 0 0) to (35.199999 35.199999 35.199999) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (35.199999 35.199999 35.199999) create_atoms CPU = 0.001 seconds Initial system volume: 43614.2028598637 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_258836200237_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 = 11 11 11 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17638.129 -17638.129 -17800 -17800 313.15 313.15 43614.203 43614.203 3964.3112 3964.3112 1000 -17468.219 -17468.219 -17630.927 -17630.927 314.76919 314.76919 44202.01 44202.01 1003.5755 1003.5755 Loop time of 5.56417 on 1 procs for 1000 steps with 4000 atoms Performance: 15.528 ns/day, 1.546 hours/ns, 179.721 timesteps/s, 718.885 katom-step/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3911 | 5.3911 | 5.3911 | 0.0 | 96.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023244 | 0.023244 | 0.023244 | 0.0 | 0.42 Output | 7.1554e-05 | 7.1554e-05 | 7.1554e-05 | 0.0 | 0.00 Modify | 0.13678 | 0.13678 | 0.13678 | 0.0 | 2.46 Other | | 0.01298 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 536000 ave 536000 max 536000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536000 Ave neighs/atom = 134 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.825286511659, Press = -31.0199390480612 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 = 11 11 11 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17468.219 -17468.219 -17630.927 -17630.927 314.76919 314.76919 44202.01 44202.01 1003.5755 1003.5755 2000 -17472.779 -17472.779 -17635.185 -17635.185 314.18538 314.18538 44226.374 44226.374 -434.33612 -434.33612 Loop time of 9.0849 on 1 procs for 1000 steps with 4000 atoms Performance: 9.510 ns/day, 2.524 hours/ns, 110.073 timesteps/s, 440.291 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 | 8.9054 | 8.9054 | 8.9054 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024007 | 0.024007 | 0.024007 | 0.0 | 0.26 Output | 6.5463e-05 | 6.5463e-05 | 6.5463e-05 | 0.0 | 0.00 Modify | 0.14194 | 0.14194 | 0.14194 | 0.0 | 1.56 Other | | 0.01345 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 531310 ave 531310 max 531310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531310 Ave neighs/atom = 132.8275 Neighbor list builds = 0 Dangerous builds = 0 44218.7721467654 LAMMPS calculation completed