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 = 3.532111 3.532111 3.532111 Created orthogonal box = (0 0 0) to (35.32111 35.32111 35.32111) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (35.32111 35.32111 35.32111) create_atoms CPU = 0.000 seconds Initial system volume: 44065.9406253475 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_427397414195_002#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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -3226.1992 -3226.1992 -3296.7787 -3296.7787 273.15 273.15 44065.941 44065.941 1710.7831 1710.7831 1000 -3150.7175 -3150.7175 -3220.6465 -3220.6465 270.63246 270.63246 44473.988 44473.988 145.49561 145.49561 Loop time of 31.2781 on 1 procs for 1000 steps with 2000 atoms Performance: 2.762 ns/day, 8.688 hours/ns, 31.971 timesteps/s, 63.942 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.09 | 31.09 | 31.09 | 0.0 | 99.40 Neigh | 0.10469 | 0.10469 | 0.10469 | 0.0 | 0.33 Comm | 0.014294 | 0.014294 | 0.014294 | 0.0 | 0.05 Output | 0.00010809 | 0.00010809 | 0.00010809 | 0.0 | 0.00 Modify | 0.063058 | 0.063058 | 0.063058 | 0.0 | 0.20 Other | | 0.006229 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3336 ave 3336 max 3336 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: 120888 ave 120888 max 120888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120888 Ave neighs/atom = 60.444 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 273.829088699362, Press = 30.4005393477774 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 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) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -3150.7175 -3150.7175 -3220.6465 -3220.6465 270.63246 270.63246 44473.988 44473.988 145.49561 145.49561 2000 -3149.8266 -3149.8266 -3218.2242 -3218.2242 264.70555 264.70555 44194.24 44194.24 886.59964 886.59964 Loop time of 35.6132 on 1 procs for 1000 steps with 2000 atoms Performance: 2.426 ns/day, 9.893 hours/ns, 28.079 timesteps/s, 56.159 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.39 | 35.39 | 35.39 | 0.0 | 99.37 Neigh | 0.12631 | 0.12631 | 0.12631 | 0.0 | 0.35 Comm | 0.016726 | 0.016726 | 0.016726 | 0.0 | 0.05 Output | 6.8529e-05 | 6.8529e-05 | 6.8529e-05 | 0.0 | 0.00 Modify | 0.072871 | 0.072871 | 0.072871 | 0.0 | 0.20 Other | | 0.006938 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3274 ave 3274 max 3274 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: 121272 ave 121272 max 121272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121272 Ave neighs/atom = 60.636 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 273.288414148599, Press = 6.36252763139055 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 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) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -3149.8266 -3149.8266 -3218.2242 -3218.2242 264.70555 264.70555 44194.24 44194.24 886.59964 886.59964 3000 -3148.6587 -3148.6587 -3218.1412 -3218.1412 268.90427 268.90427 44387.054 44387.054 361.35973 361.35973 Loop time of 38.1209 on 1 procs for 1000 steps with 2000 atoms Performance: 2.266 ns/day, 10.589 hours/ns, 26.232 timesteps/s, 52.465 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.863 | 37.863 | 37.863 | 0.0 | 99.32 Neigh | 0.14997 | 0.14997 | 0.14997 | 0.0 | 0.39 Comm | 0.019441 | 0.019441 | 0.019441 | 0.0 | 0.05 Output | 0.00026677 | 0.00026677 | 0.00026677 | 0.0 | 0.00 Modify | 0.079662 | 0.079662 | 0.079662 | 0.0 | 0.21 Other | | 0.008119 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3335 ave 3335 max 3335 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: 120986 ave 120986 max 120986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120986 Ave neighs/atom = 60.493 Neighbor list builds = 21 Dangerous builds = 0 44530.2611118864 LAMMPS calculation completed