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 = 5.3340107 5.3340107 5.3340107 Created orthogonal box = (0 0 0) to (53.340107 53.340107 53.340107) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (53.340107 53.340107 53.340107) create_atoms CPU = 0.000 seconds Initial system volume: 151761.509005975 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_749732139672_004#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 = 19.0102 ghost atom cutoff = 19.0102 binsize = 9.5051, bins = 6 6 6 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) = 5.896 | 5.896 | 5.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -1584.319 -1584.319 -1670.4019 -1670.4019 333.15 333.15 151761.51 151761.51 605.86305 605.86305 1000 -1466.7341 -1466.7341 -1552.8458 -1552.8458 333.26111 333.26111 163784.74 163784.74 12.360741 12.360741 Loop time of 12.5312 on 1 procs for 1000 steps with 2000 atoms Performance: 6.895 ns/day, 3.481 hours/ns, 79.801 timesteps/s, 159.602 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 | 12.156 | 12.156 | 12.156 | 0.0 | 97.00 Neigh | 0.26425 | 0.26425 | 0.26425 | 0.0 | 2.11 Comm | 0.032844 | 0.032844 | 0.032844 | 0.0 | 0.26 Output | 9.3996e-05 | 9.3996e-05 | 9.3996e-05 | 0.0 | 0.00 Modify | 0.069123 | 0.069123 | 0.069123 | 0.0 | 0.55 Other | | 0.009253 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7714 ave 7714 max 7714 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: 693096 ave 693096 max 693096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693096 Ave neighs/atom = 346.548 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 334.555871892563, Press = -10.3225744004336 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 = 19.0102 ghost atom cutoff = 19.0102 binsize = 9.5051, bins = 6 6 6 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) = 6.274 | 6.274 | 6.274 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -1466.7341 -1466.7341 -1552.8458 -1552.8458 333.26111 333.26111 163784.74 163784.74 12.360741 12.360741 2000 -1477.9157 -1477.9157 -1566.5216 -1566.5216 342.91425 342.91425 162981.83 162981.83 -9.8492066 -9.8492066 Loop time of 12.6373 on 1 procs for 1000 steps with 2000 atoms Performance: 6.837 ns/day, 3.510 hours/ns, 79.131 timesteps/s, 158.261 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 | 12.288 | 12.288 | 12.288 | 0.0 | 97.23 Neigh | 0.2335 | 0.2335 | 0.2335 | 0.0 | 1.85 Comm | 0.033192 | 0.033192 | 0.033192 | 0.0 | 0.26 Output | 6.378e-05 | 6.378e-05 | 6.378e-05 | 0.0 | 0.00 Modify | 0.073394 | 0.073394 | 0.073394 | 0.0 | 0.58 Other | | 0.009518 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7692 ave 7692 max 7692 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: 693540 ave 693540 max 693540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693540 Ave neighs/atom = 346.77 Neighbor list builds = 11 Dangerous builds = 0 163351.293116619 LAMMPS calculation completed