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 = 3.0829274 3.0829274 3.0829274 Created orthogonal box = (0 0 0) to (30.829274 30.829274 30.829274) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (30.829274 30.829274 30.829274) create_atoms CPU = 0.001 seconds Initial system volume: 29301.5019875139 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_152208847456_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 = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost pair build: full/bin/ghost stencil: full/ghost/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) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -12901.278 -12901.278 -12977.026 -12977.026 293.15 293.15 29301.502 29301.502 2761.233 2761.233 1000 -12892.65 -12892.65 -12966.485 -12966.485 285.74991 285.74991 29463.711 29463.711 171.96238 171.96238 Loop time of 183.164 on 1 procs for 1000 steps with 2000 atoms Performance: 0.472 ns/day, 50.879 hours/ns, 5.460 timesteps/s, 10.919 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 | 183.07 | 183.07 | 183.07 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01792 | 0.01792 | 0.01792 | 0.0 | 0.01 Output | 7.5531e-05 | 7.5531e-05 | 7.5531e-05 | 0.0 | 0.00 Modify | 0.070672 | 0.070672 | 0.070672 | 0.0 | 0.04 Other | | 0.009371 | | | 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 = 293.401703828555, Press = -51.0433725926959 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 = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost pair build: full/bin/ghost stencil: full/ghost/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) = 4.9 | 4.9 | 4.9 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -12892.65 -12892.65 -12966.485 -12966.485 285.74991 285.74991 29463.711 29463.711 171.96238 171.96238 2000 -12886.798 -12886.798 -12964.64 -12964.64 301.25413 301.25413 29475.683 29475.683 -98.335208 -98.335208 Loop time of 193.4 on 1 procs for 1000 steps with 2000 atoms Performance: 0.447 ns/day, 53.722 hours/ns, 5.171 timesteps/s, 10.341 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 | 193.31 | 193.31 | 193.31 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01682 | 0.01682 | 0.01682 | 0.0 | 0.01 Output | 5.6977e-05 | 5.6977e-05 | 5.6977e-05 | 0.0 | 0.00 Modify | 0.069931 | 0.069931 | 0.069931 | 0.0 | 0.04 Other | | 0.007346 | | | 0.00 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: 153178 ave 153178 max 153178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 153178 Ave neighs/atom = 76.589 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.252398052306, Press = -8.03688431634403 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 = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost pair build: full/bin/ghost stencil: full/ghost/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) = 4.9 | 4.9 | 4.9 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -12886.798 -12886.798 -12964.64 -12964.64 301.25413 301.25413 29475.683 29475.683 -98.335208 -98.335208 3000 -12886.612 -12886.612 -12961.332 -12961.332 289.17366 289.17366 29460.494 29460.494 -804.55929 -804.55929 Loop time of 210.102 on 1 procs for 1000 steps with 2000 atoms Performance: 0.411 ns/day, 58.362 hours/ns, 4.760 timesteps/s, 9.519 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 | 209.97 | 209.97 | 209.97 | 0.0 | 99.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026888 | 0.026888 | 0.026888 | 0.0 | 0.01 Output | 7.1835e-05 | 7.1835e-05 | 7.1835e-05 | 0.0 | 0.00 Modify | 0.092662 | 0.092662 | 0.092662 | 0.0 | 0.04 Other | | 0.01549 | | | 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: 152698 ave 152698 max 152698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 152698 Ave neighs/atom = 76.349 Neighbor list builds = 0 Dangerous builds = 0 29458.0545304121 LAMMPS calculation completed