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 = 3.614939 3.614939 3.614939 Created orthogonal box = (0 0 0) to (36.14939 36.14939 36.14939) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (36.14939 36.14939 36.14939) create_atoms CPU = 0.000 seconds Initial system volume: 47239.2432625104 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_547744193826_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 = 8.3953371 ghost atom cutoff = 8.3953371 binsize = 4.1976686, bins = 9 9 9 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) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13998.106 -13998.106 -14159.977 -14159.977 313.15 313.15 47239.243 47239.243 3659.9872 3659.9872 1000 -13827.228 -13827.228 -13988.513 -13988.513 312.01576 312.01576 48600.264 48600.264 -818.33941 -818.33941 Loop time of 13.1796 on 1 procs for 1000 steps with 4000 atoms Performance: 6.556 ns/day, 3.661 hours/ns, 75.875 timesteps/s, 303.499 katom-step/s 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.981 | 12.981 | 12.981 | 0.0 | 98.49 Neigh | 0.020953 | 0.020953 | 0.020953 | 0.0 | 0.16 Comm | 0.03313 | 0.03313 | 0.03313 | 0.0 | 0.25 Output | 0.00012981 | 0.00012981 | 0.00012981 | 0.0 | 0.00 Modify | 0.12519 | 0.12519 | 0.12519 | 0.0 | 0.95 Other | | 0.01918 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 803244 ave 803244 max 803244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 803244 Ave neighs/atom = 200.811 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 312.08135263374, Press = 5.48443115630212 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 = 8.3953371 ghost atom cutoff = 8.3953371 binsize = 4.1976686, bins = 9 9 9 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) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13827.228 -13827.228 -13988.513 -13988.513 312.01576 312.01576 48600.264 48600.264 -818.33941 -818.33941 2000 -13822.866 -13822.866 -13985.029 -13985.029 313.71476 313.71476 48646.368 48646.368 -1419.3588 -1419.3588 Loop time of 12.7575 on 1 procs for 1000 steps with 4000 atoms Performance: 6.773 ns/day, 3.544 hours/ns, 78.386 timesteps/s, 313.542 katom-step/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.582 | 12.582 | 12.582 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031009 | 0.031009 | 0.031009 | 0.0 | 0.24 Output | 6.37e-05 | 6.37e-05 | 6.37e-05 | 0.0 | 0.00 Modify | 0.12746 | 0.12746 | 0.12746 | 0.0 | 1.00 Other | | 0.01693 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 805554 ave 805554 max 805554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 805554 Ave neighs/atom = 201.3885 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.128036847597, Press = -6.82269167079168 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 = 8.3953371 ghost atom cutoff = 8.3953371 binsize = 4.1976686, bins = 9 9 9 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) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13822.866 -13822.866 -13985.029 -13985.029 313.71476 313.71476 48646.368 48646.368 -1419.3588 -1419.3588 3000 -13825.699 -13825.699 -13987.428 -13987.428 312.87572 312.87572 48559.948 48559.948 179.87299 179.87299 Loop time of 12.3849 on 1 procs for 1000 steps with 4000 atoms Performance: 6.976 ns/day, 3.440 hours/ns, 80.744 timesteps/s, 322.975 katom-step/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.209 | 12.209 | 12.209 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030496 | 0.030496 | 0.030496 | 0.0 | 0.25 Output | 7.1965e-05 | 7.1965e-05 | 7.1965e-05 | 0.0 | 0.00 Modify | 0.12917 | 0.12917 | 0.12917 | 0.0 | 1.04 Other | | 0.01564 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 804918 ave 804918 max 804918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804918 Ave neighs/atom = 201.2295 Neighbor list builds = 0 Dangerous builds = 0 48584.2241083739 LAMMPS calculation completed 57077073 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 = 8.3953371 ghost atom cutoff = 8.3953371 binsize = 4.1976686, bins = 9 9 9 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 : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13849.501 -13849.501 -13996.423 -13996.423 284.23153 284.23153 48440.866 48440.866 1552.1972 1552.1972 4000 -13844.77 -13844.77 -13997.964 -13997.964 296.36341 296.36341 48420.474 48420.474 1761.3716 1761.3716 Loop time of 12.2421 on 1 procs for 1000 steps with 4000 atoms Performance: 7.058 ns/day, 3.401 hours/ns, 81.685 timesteps/s, 326.741 katom-step/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.077 | 12.077 | 12.077 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028182 | 0.028182 | 0.028182 | 0.0 | 0.23 Output | 6.0113e-05 | 6.0113e-05 | 6.0113e-05 | 0.0 | 0.00 Modify | 0.12424 | 0.12424 | 0.12424 | 0.0 | 1.01 Other | | 0.01294 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 806994 ave 806994 max 806994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 806994 Ave neighs/atom = 201.7485 Neighbor list builds = 0 Dangerous builds = 0 48498.3067327343 LAMMPS calculation completed