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 = 2.8846027 2.8846027 2.8846027 Created orthogonal box = (0 0 0) to (28.846027 28.846027 28.846027) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (28.846027 28.846027 28.846027) create_atoms CPU = 0.001 seconds Initial system volume: 24002.5849319757 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_036303866285_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 = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8122.0624 -8122.0624 -8187.4741 -8187.4741 253.15 253.15 24002.585 24002.585 2910.7949 2910.7949 1000 -8051.474 -8051.474 -8117.6767 -8117.6767 256.21152 256.21152 23922.54 23922.54 -1530.1824 -1530.1824 Loop time of 5.2818 on 1 procs for 1000 steps with 2000 atoms Performance: 16.358 ns/day, 1.467 hours/ns, 189.329 timesteps/s, 378.659 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1723 | 5.1723 | 5.1723 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024529 | 0.024529 | 0.024529 | 0.0 | 0.46 Output | 0.0001091 | 0.0001091 | 0.0001091 | 0.0 | 0.00 Modify | 0.07714 | 0.07714 | 0.07714 | 0.0 | 1.46 Other | | 0.007716 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 336000 ave 336000 max 336000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336000 Ave neighs/atom = 168 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.893376286683, Press = 16.058408325733 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 = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8051.474 -8051.474 -8117.6767 -8117.6767 256.21152 256.21152 23922.54 23922.54 -1530.1824 -1530.1824 2000 -8052.2915 -8052.2915 -8119.1524 -8119.1524 258.75846 258.75846 23896.797 23896.797 719.96366 719.96366 Loop time of 4.61747 on 1 procs for 1000 steps with 2000 atoms Performance: 18.712 ns/day, 1.283 hours/ns, 216.569 timesteps/s, 433.137 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5315 | 4.5315 | 4.5315 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018477 | 0.018477 | 0.018477 | 0.0 | 0.40 Output | 4.4333e-05 | 4.4333e-05 | 4.4333e-05 | 0.0 | 0.00 Modify | 0.061494 | 0.061494 | 0.061494 | 0.0 | 1.33 Other | | 0.005953 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 335916 ave 335916 max 335916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335916 Ave neighs/atom = 167.958 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.084374771297, Press = 7.38287781033636 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 = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8052.2915 -8052.2915 -8119.1524 -8119.1524 258.75846 258.75846 23896.797 23896.797 719.96366 719.96366 3000 -8056.4723 -8056.4723 -8121.3969 -8121.3969 251.26497 251.26497 23923.464 23923.464 -1279.3437 -1279.3437 Loop time of 4.58744 on 1 procs for 1000 steps with 2000 atoms Performance: 18.834 ns/day, 1.274 hours/ns, 217.987 timesteps/s, 435.973 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5034 | 4.5034 | 4.5034 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018132 | 0.018132 | 0.018132 | 0.0 | 0.40 Output | 8.1442e-05 | 8.1442e-05 | 8.1442e-05 | 0.0 | 0.00 Modify | 0.059825 | 0.059825 | 0.059825 | 0.0 | 1.30 Other | | 0.005963 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 335968 ave 335968 max 335968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335968 Ave neighs/atom = 167.984 Neighbor list builds = 0 Dangerous builds = 0 23909.5355889716 LAMMPS calculation completed