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 = 3.5656265 3.5656265 3.5656265 Created orthogonal box = (0 0 0) to (35.656265 35.656265 35.656265) 1 by 1 by 1 MPI processor grid Created 8000 atoms using lattice units in orthogonal box = (0 0 0) to (35.656265 35.656265 35.656265) create_atoms CPU = 0.001 seconds Initial system volume: 45332.2795258328 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_171585019474_004#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 = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 15 15 15 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) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -58619.653 -58619.653 -58964.114 -58964.114 333.15 333.15 45332.28 45332.28 8116.2584 8116.2584 1000 -58268.631 -58268.631 -58609.852 -58609.852 330.01684 330.01684 45590.857 45590.857 538.2418 538.2418 Loop time of 37.2452 on 1 procs for 1000 steps with 8000 atoms Performance: 2.320 ns/day, 10.346 hours/ns, 26.849 timesteps/s, 214.793 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 | 36.943 | 36.943 | 36.943 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034802 | 0.034802 | 0.034802 | 0.0 | 0.09 Output | 0.00010316 | 0.00010316 | 0.00010316 | 0.0 | 0.00 Modify | 0.24372 | 0.24372 | 0.24372 | 0.0 | 0.65 Other | | 0.02393 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 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: 688000 ave 688000 max 688000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688000 Ave neighs/atom = 86 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.175650066603, Press = 8.58462001403888 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 = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 15 15 15 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) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -58268.631 -58268.631 -58609.852 -58609.852 330.01684 330.01684 45590.857 45590.857 538.2418 538.2418 2000 -58266.682 -58266.682 -58608.129 -58608.129 330.23548 330.23548 45597.893 45597.893 -146.90904 -146.90904 Loop time of 39.5447 on 1 procs for 1000 steps with 8000 atoms Performance: 2.185 ns/day, 10.985 hours/ns, 25.288 timesteps/s, 202.303 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 | 39.237 | 39.237 | 39.237 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03449 | 0.03449 | 0.03449 | 0.0 | 0.09 Output | 7.5351e-05 | 7.5351e-05 | 7.5351e-05 | 0.0 | 0.00 Modify | 0.25189 | 0.25189 | 0.25189 | 0.0 | 0.64 Other | | 0.02113 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 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: 696266 ave 696266 max 696266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696266 Ave neighs/atom = 87.03325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.295197340742, Press = -6.71210926116783 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 = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 15 15 15 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) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -58266.682 -58266.682 -58608.129 -58608.129 330.23548 330.23548 45597.893 45597.893 -146.90904 -146.90904 3000 -58265.035 -58265.035 -58608.656 -58608.656 332.33823 332.33823 45628.994 45628.994 -2913.0543 -2913.0543 Loop time of 38.1298 on 1 procs for 1000 steps with 8000 atoms Performance: 2.266 ns/day, 10.592 hours/ns, 26.226 timesteps/s, 209.810 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 | 37.832 | 37.832 | 37.832 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03312 | 0.03312 | 0.03312 | 0.0 | 0.09 Output | 7.3047e-05 | 7.3047e-05 | 7.3047e-05 | 0.0 | 0.00 Modify | 0.24361 | 0.24361 | 0.24361 | 0.0 | 0.64 Other | | 0.02079 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 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: 696086 ave 696086 max 696086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696086 Ave neighs/atom = 87.01075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.238898475119, Press = -5.75586184787539 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 = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 15 15 15 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 : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -58265.035 -58265.035 -58608.656 -58608.656 332.33823 332.33823 45628.994 45628.994 -2913.0543 -2913.0543 4000 -58262.597 -58262.597 -58607.296 -58607.296 333.3806 333.3806 45609.567 45609.567 -883.2271 -883.2271 Loop time of 38.1448 on 1 procs for 1000 steps with 8000 atoms Performance: 2.265 ns/day, 10.596 hours/ns, 26.216 timesteps/s, 209.727 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 | 37.832 | 37.832 | 37.832 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038072 | 0.038072 | 0.038072 | 0.0 | 0.10 Output | 0.00028509 | 0.00028509 | 0.00028509 | 0.0 | 0.00 Modify | 0.24529 | 0.24529 | 0.24529 | 0.0 | 0.64 Other | | 0.02871 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 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: 695868 ave 695868 max 695868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695868 Ave neighs/atom = 86.9835 Neighbor list builds = 0 Dangerous builds = 0 45594.7859490421 LAMMPS calculation completed