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 = 3.1648495 3.1648495 3.1648495 Created orthogonal box = (0 0 0) to (31.648495 31.648495 31.648495) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (31.648495 31.648495 31.648495) create_atoms CPU = 0.000 seconds Initial system volume: 31699.9933647757 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_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 = 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) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17433.905 -17433.905 -17519.988 -17519.988 333.15 333.15 31699.993 31699.993 2900.5228 2900.5228 1000 -17340.154 -17340.154 -17426.141 -17426.141 332.77492 332.77492 31865.749 31865.749 -2860.5572 -2860.5572 Loop time of 10.5891 on 1 procs for 1000 steps with 2000 atoms Performance: 8.159 ns/day, 2.941 hours/ns, 94.437 timesteps/s, 188.874 katom-step/s 83.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.454 | 10.454 | 10.454 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031153 | 0.031153 | 0.031153 | 0.0 | 0.29 Output | 0.0001004 | 0.0001004 | 0.0001004 | 0.0 | 0.00 Modify | 0.094185 | 0.094185 | 0.094185 | 0.0 | 0.89 Other | | 0.009355 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 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: 516000 ave 516000 max 516000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516000 Ave neighs/atom = 258 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.732487930641, Press = 19.7747851510159 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) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17340.154 -17340.154 -17426.141 -17426.141 332.77492 332.77492 31865.749 31865.749 -2860.5572 -2860.5572 2000 -17344.055 -17344.055 -17429.312 -17429.312 329.9554 329.9554 31800.404 31800.404 2629.7587 2629.7587 Loop time of 16.5887 on 1 procs for 1000 steps with 2000 atoms Performance: 5.208 ns/day, 4.608 hours/ns, 60.282 timesteps/s, 120.564 katom-step/s 54.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.449 | 16.449 | 16.449 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051362 | 0.051362 | 0.051362 | 0.0 | 0.31 Output | 5.6486e-05 | 5.6486e-05 | 5.6486e-05 | 0.0 | 0.00 Modify | 0.081014 | 0.081014 | 0.081014 | 0.0 | 0.49 Other | | 0.007473 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 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: 516144 ave 516144 max 516144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516144 Ave neighs/atom = 258.072 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.404904855259, Press = 12.9709723238849 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) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17344.055 -17344.055 -17429.312 -17429.312 329.9554 329.9554 31800.404 31800.404 2629.7587 2629.7587 3000 -17348.033 -17348.033 -17434.387 -17434.387 334.19865 334.19865 31833.645 31833.645 -939.0644 -939.0644 Loop time of 9.12602 on 1 procs for 1000 steps with 2000 atoms Performance: 9.467 ns/day, 2.535 hours/ns, 109.577 timesteps/s, 219.154 katom-step/s 98.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0348 | 9.0348 | 9.0348 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023804 | 0.023804 | 0.023804 | 0.0 | 0.26 Output | 5.5914e-05 | 5.5914e-05 | 5.5914e-05 | 0.0 | 0.00 Modify | 0.060718 | 0.060718 | 0.060718 | 0.0 | 0.67 Other | | 0.006624 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 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: 516202 ave 516202 max 516202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516202 Ave neighs/atom = 258.101 Neighbor list builds = 0 Dangerous builds = 0 31825.2754998754 LAMMPS calculation completed