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 = 2.8502431 2.8502431 2.8502431 Created orthogonal box = (0 0 0) to (28.502431 28.502431 28.502431) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (28.502431 28.502431 28.502431) create_atoms CPU = 0.000 seconds Initial system volume: 23155.0486762528 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_304347095149_001#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 = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, 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 -8510.0982 -8510.0982 -8580.6777 -8580.6777 273.15 273.15 23155.049 23155.049 3255.7541 3255.7541 1000 -8442.9247 -8442.9247 -8512.8181 -8512.8181 270.49464 270.49464 23374.019 23374.019 -1909.8323 -1909.8323 Loop time of 32.0761 on 1 procs for 1000 steps with 2000 atoms Performance: 2.694 ns/day, 8.910 hours/ns, 31.176 timesteps/s, 62.352 katom-step/s 98.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.995 | 31.995 | 31.995 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014471 | 0.014471 | 0.014471 | 0.0 | 0.05 Output | 9.4588e-05 | 9.4588e-05 | 9.4588e-05 | 0.0 | 0.00 Modify | 0.06037 | 0.06037 | 0.06037 | 0.0 | 0.19 Other | | 0.005947 | | | 0.02 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 = 272.950431188128, Press = -88.6844993755664 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 = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, 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 -8442.9247 -8442.9247 -8512.8181 -8512.8181 270.49464 270.49464 23374.019 23374.019 -1909.8323 -1909.8323 2000 -8438.7466 -8438.7466 -8507.9531 -8507.9531 267.83624 267.83624 23362.406 23362.406 -338.40758 -338.40758 Loop time of 37.5453 on 1 procs for 1000 steps with 2000 atoms Performance: 2.301 ns/day, 10.429 hours/ns, 26.634 timesteps/s, 53.269 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 | 37.464 | 37.464 | 37.464 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014221 | 0.014221 | 0.014221 | 0.0 | 0.04 Output | 6.4601e-05 | 6.4601e-05 | 6.4601e-05 | 0.0 | 0.00 Modify | 0.061607 | 0.061607 | 0.061607 | 0.0 | 0.16 Other | | 0.005506 | | | 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: 131588 ave 131588 max 131588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131588 Ave neighs/atom = 65.794 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.33084296862, Press = -10.9683397989888 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 = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, 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 : 2000 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 2000 -8438.7466 -8438.7466 -8507.9531 -8507.9531 267.83624 267.83624 23362.406 23362.406 -338.40758 -338.40758 3000 -8435.8793 -8435.8793 -8508.9525 -8508.9525 282.80097 282.80097 23332.786 23332.786 1830.6155 1830.6155 Loop time of 38.349 on 1 procs for 1000 steps with 2000 atoms Performance: 2.253 ns/day, 10.652 hours/ns, 26.076 timesteps/s, 52.153 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 | 38.269 | 38.269 | 38.269 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014053 | 0.014053 | 0.014053 | 0.0 | 0.04 Output | 8.1624e-05 | 8.1624e-05 | 8.1624e-05 | 0.0 | 0.00 Modify | 0.060215 | 0.060215 | 0.060215 | 0.0 | 0.16 Other | | 0.005515 | | | 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: 131854 ave 131854 max 131854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131854 Ave neighs/atom = 65.927 Neighbor list builds = 0 Dangerous builds = 0 23360.2478884379 LAMMPS calculation completed