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 = 4.1950958 4.1950958 4.1950958 Created orthogonal box = (0 0 0) to (41.950958 41.950958 41.950958) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (41.950958 41.950958 41.950958) create_atoms CPU = 0.001 seconds Initial system volume: 73828.7742291291 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_329881861557_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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 13 13 13 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) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -2139.8514 -2139.8514 -2225.9344 -2225.9344 333.15 333.15 73828.774 73828.774 1245.4039 1245.4039 1000 -2048.3901 -2048.3901 -2131.7299 -2131.7299 322.53349 322.53349 78132.747 78132.747 -528.68336 -528.68336 Loop time of 18.8546 on 1 procs for 1000 steps with 2000 atoms Performance: 4.582 ns/day, 5.237 hours/ns, 53.037 timesteps/s, 106.075 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 | 18.719 | 18.719 | 18.719 | 0.0 | 99.28 Neigh | 0.051275 | 0.051275 | 0.051275 | 0.0 | 0.27 Comm | 0.01284 | 0.01284 | 0.01284 | 0.0 | 0.07 Output | 9.1812e-05 | 9.1812e-05 | 9.1812e-05 | 0.0 | 0.00 Modify | 0.065125 | 0.065125 | 0.065125 | 0.0 | 0.35 Other | | 0.006651 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2780 ave 2780 max 2780 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: 63934 ave 63934 max 63934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63934 Ave neighs/atom = 31.967 Neighbor list builds = 15 Dangerous builds = 0 flag: Temp = 332.966512474748, Press = -12.6441014370488 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 13 13 13 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) = 3.324 | 3.324 | 3.324 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -2048.3901 -2048.3901 -2131.7299 -2131.7299 322.53349 322.53349 78132.747 78132.747 -528.68336 -528.68336 2000 -2046.7002 -2046.7002 -2132.0092 -2132.0092 330.15472 330.15472 78042.373 78042.373 -361.79323 -361.79323 Loop time of 18.2437 on 1 procs for 1000 steps with 2000 atoms Performance: 4.736 ns/day, 5.068 hours/ns, 54.813 timesteps/s, 109.627 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 | 18.125 | 18.125 | 18.125 | 0.0 | 99.35 Neigh | 0.041901 | 0.041901 | 0.041901 | 0.0 | 0.23 Comm | 0.010896 | 0.010896 | 0.010896 | 0.0 | 0.06 Output | 7.411e-05 | 7.411e-05 | 7.411e-05 | 0.0 | 0.00 Modify | 0.061078 | 0.061078 | 0.061078 | 0.0 | 0.33 Other | | 0.004941 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2821 ave 2821 max 2821 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: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 31.425 Neighbor list builds = 14 Dangerous builds = 0 77821.2294483472 LAMMPS calculation completed