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 = 3.3025381 3.3025381 3.3025381 Created orthogonal box = (0 0 0) to (33.025381 33.025381 33.025381) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (33.025381 33.025381 33.025381) create_atoms CPU = 0.000 seconds Initial system volume: 36019.9829298238 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_870117231765_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 = 9.8256185 ghost atom cutoff = 9.8256185 binsize = 4.9128093, bins = 7 7 7 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) = 4.957 | 4.957 | 4.957 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -16104.256 -16104.256 -16180.003 -16180.003 293.15 293.15 36019.983 36019.983 2246.1384 2246.1384 1000 -16020.993 -16020.993 -16096.688 -16096.688 292.94773 292.94773 36119.404 36119.404 -29.214224 -29.214224 Loop time of 9.21935 on 1 procs for 1000 steps with 2000 atoms Performance: 9.372 ns/day, 2.561 hours/ns, 108.467 timesteps/s, 216.935 katom-step/s 98.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1297 | 9.1297 | 9.1297 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019963 | 0.019963 | 0.019963 | 0.0 | 0.22 Output | 5.6546e-05 | 5.6546e-05 | 5.6546e-05 | 0.0 | 0.00 Modify | 0.062966 | 0.062966 | 0.062966 | 0.0 | 0.68 Other | | 0.00671 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 456000 ave 456000 max 456000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 456000 Ave neighs/atom = 228 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.196781479727, Press = -32.6686033872011 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 = 9.8256185 ghost atom cutoff = 9.8256185 binsize = 4.9128093, bins = 7 7 7 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) = 4.959 | 4.959 | 4.959 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -16020.993 -16020.993 -16096.688 -16096.688 292.94773 292.94773 36119.404 36119.404 -29.214224 -29.214224 2000 -16029.756 -16029.756 -16106.895 -16106.895 298.53453 298.53453 36153.081 36153.081 -920.46624 -920.46624 Loop time of 9.87471 on 1 procs for 1000 steps with 2000 atoms Performance: 8.750 ns/day, 2.743 hours/ns, 101.269 timesteps/s, 202.538 katom-step/s 97.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7813 | 9.7813 | 9.7813 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021117 | 0.021117 | 0.021117 | 0.0 | 0.21 Output | 6.7928e-05 | 6.7928e-05 | 6.7928e-05 | 0.0 | 0.00 Modify | 0.06568 | 0.06568 | 0.06568 | 0.0 | 0.67 Other | | 0.006545 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5664 ave 5664 max 5664 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: 435122 ave 435122 max 435122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435122 Ave neighs/atom = 217.561 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.596844300352, Press = -6.1007645946351 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 = 9.8256185 ghost atom cutoff = 9.8256185 binsize = 4.9128093, bins = 7 7 7 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 : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -16029.756 -16029.756 -16106.895 -16106.895 298.53453 298.53453 36153.081 36153.081 -920.46624 -920.46624 3000 -16031.667 -16031.667 -16108.745 -16108.745 298.29946 298.29946 36136.044 36136.044 16.814298 16.814298 Loop time of 9.81969 on 1 procs for 1000 steps with 2000 atoms Performance: 8.799 ns/day, 2.728 hours/ns, 101.836 timesteps/s, 203.672 katom-step/s 97.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7276 | 9.7276 | 9.7276 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02071 | 0.02071 | 0.02071 | 0.0 | 0.21 Output | 4.3823e-05 | 4.3823e-05 | 4.3823e-05 | 0.0 | 0.00 Modify | 0.064961 | 0.064961 | 0.064961 | 0.0 | 0.66 Other | | 0.006395 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5637 ave 5637 max 5637 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: 434160 ave 434160 max 434160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434160 Ave neighs/atom = 217.08 Neighbor list builds = 0 Dangerous builds = 0 36128.5305777752 LAMMPS calculation completed