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 = 3.5242205 3.5242205 3.5242205 Created orthogonal box = (0 0 0) to (35.242205 35.242205 35.242205) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (35.242205 35.242205 35.242205) create_atoms CPU = 0.000 seconds Initial system volume: 43771.275426841 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_769632475533_000#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 = 6.3171695 ghost atom cutoff = 6.3171695 binsize = 3.1585848, bins = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17674.119 -17674.119 -17835.99 -17835.99 313.15 313.15 43771.275 43771.275 3949.9291 3949.9291 1000 -17509.619 -17509.619 -17672.832 -17672.832 315.74631 315.74631 44567.671 44567.671 451.51694 451.51694 Loop time of 5.78764 on 1 procs for 1000 steps with 4000 atoms Performance: 14.928 ns/day, 1.608 hours/ns, 172.782 timesteps/s, 691.128 katom-step/s 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.616 | 5.616 | 5.616 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024302 | 0.024302 | 0.024302 | 0.0 | 0.42 Output | 0.00010354 | 0.00010354 | 0.00010354 | 0.0 | 0.00 Modify | 0.13411 | 0.13411 | 0.13411 | 0.0 | 2.32 Other | | 0.01309 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 344000 ave 344000 max 344000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344000 Ave neighs/atom = 86 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 311.947165772647, Press = -34.3973981375572 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 = 6.3171695 ghost atom cutoff = 6.3171695 binsize = 3.1585848, bins = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17509.619 -17509.619 -17672.832 -17672.832 315.74631 315.74631 44567.671 44567.671 451.51694 451.51694 2000 -17512.936 -17512.936 -17672.783 -17672.783 309.23581 309.23581 44609.501 44609.501 -1761.3244 -1761.3244 Loop time of 6.17382 on 1 procs for 1000 steps with 4000 atoms Performance: 13.995 ns/day, 1.715 hours/ns, 161.974 timesteps/s, 647.897 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 | 5.9964 | 5.9964 | 5.9964 | 0.0 | 97.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024557 | 0.024557 | 0.024557 | 0.0 | 0.40 Output | 6.7246e-05 | 6.7246e-05 | 6.7246e-05 | 0.0 | 0.00 Modify | 0.13906 | 0.13906 | 0.13906 | 0.0 | 2.25 Other | | 0.01373 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 343522 ave 343522 max 343522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343522 Ave neighs/atom = 85.8805 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.892372154311, Press = -5.94750998856022 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 = 6.3171695 ghost atom cutoff = 6.3171695 binsize = 3.1585848, bins = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17512.936 -17512.936 -17672.783 -17672.783 309.23581 309.23581 44609.501 44609.501 -1761.3244 -1761.3244 3000 -17509.959 -17509.959 -17671.296 -17671.296 312.11686 312.11686 44630.719 44630.719 -2215.7211 -2215.7211 Loop time of 5.94525 on 1 procs for 1000 steps with 4000 atoms Performance: 14.533 ns/day, 1.651 hours/ns, 168.202 timesteps/s, 672.807 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 | 5.7715 | 5.7715 | 5.7715 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023408 | 0.023408 | 0.023408 | 0.0 | 0.39 Output | 4.1758e-05 | 4.1758e-05 | 4.1758e-05 | 0.0 | 0.00 Modify | 0.1376 | 0.1376 | 0.1376 | 0.0 | 2.31 Other | | 0.01274 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 343546 ave 343546 max 343546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343546 Ave neighs/atom = 85.8865 Neighbor list builds = 0 Dangerous builds = 0 44574.430039484 LAMMPS calculation completed