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 = 4.0452705 4.0452705 4.0452705 Created orthogonal box = (0 0 0) to (40.452705 40.452705 40.452705) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (40.452705 40.452705 40.452705) create_atoms CPU = 0.001 seconds Initial system volume: 66197.6684591887 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_658278549784_005#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 = 9.5 ghost atom cutoff = 9.5 binsize = 4.75, 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13501.434 -13501.434 -13642.628 -13642.628 273.15 273.15 66197.668 66197.668 2278.2018 2278.2018 1000 -13355.859 -13355.859 -13501.632 -13501.632 282.00781 282.00781 67369.642 67369.642 1452.5936 1452.5936 Loop time of 17.7272 on 1 procs for 1000 steps with 4000 atoms Performance: 4.874 ns/day, 4.924 hours/ns, 56.410 timesteps/s, 225.641 katom-step/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.541 | 17.541 | 17.541 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032344 | 0.032344 | 0.032344 | 0.0 | 0.18 Output | 0.00010288 | 0.00010288 | 0.00010288 | 0.0 | 0.00 Modify | 0.13847 | 0.13847 | 0.13847 | 0.0 | 0.78 Other | | 0.0151 | | | 0.09 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: 896000 ave 896000 max 896000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 896000 Ave neighs/atom = 224 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.663683051383, Press = 87.8208288935038 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 = 9.5 ghost atom cutoff = 9.5 binsize = 4.75, 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 -13355.859 -13355.859 -13501.632 -13501.632 282.00781 282.00781 67369.642 67369.642 1452.5936 1452.5936 2000 -13364.737 -13364.737 -13505.761 -13505.761 272.81976 272.81976 67417.936 67417.936 459.2272 459.2272 Loop time of 16.8976 on 1 procs for 1000 steps with 4000 atoms Performance: 5.113 ns/day, 4.694 hours/ns, 59.180 timesteps/s, 236.719 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 | 16.726 | 16.726 | 16.726 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029658 | 0.029658 | 0.029658 | 0.0 | 0.18 Output | 6.3279e-05 | 6.3279e-05 | 6.3279e-05 | 0.0 | 0.00 Modify | 0.12917 | 0.12917 | 0.12917 | 0.0 | 0.76 Other | | 0.01228 | | | 0.07 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: 835602 ave 835602 max 835602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 835602 Ave neighs/atom = 208.9005 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.47695272157, Press = 6.26312132696153 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 = 9.5 ghost atom cutoff = 9.5 binsize = 4.75, 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 -13364.737 -13364.737 -13505.761 -13505.761 272.81976 272.81976 67417.936 67417.936 459.2272 459.2272 3000 -13364.585 -13364.585 -13503.661 -13503.661 269.05253 269.05253 67482.421 67482.421 -150.13519 -150.13519 Loop time of 16.9155 on 1 procs for 1000 steps with 4000 atoms Performance: 5.108 ns/day, 4.699 hours/ns, 59.117 timesteps/s, 236.469 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 | 16.751 | 16.751 | 16.751 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029497 | 0.029497 | 0.029497 | 0.0 | 0.17 Output | 5.324e-05 | 5.324e-05 | 5.324e-05 | 0.0 | 0.00 Modify | 0.12367 | 0.12367 | 0.12367 | 0.0 | 0.73 Other | | 0.01164 | | | 0.07 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: 834672 ave 834672 max 834672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 834672 Ave neighs/atom = 208.668 Neighbor list builds = 0 Dangerous builds = 0 67489.2324329123 LAMMPS calculation completed