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 = 4.0800535 4.0800535 4.0800535 Created orthogonal box = (0 0 0) to (40.800535 40.800535 40.800535) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (40.800535 40.800535 40.800535) create_atoms CPU = 0.001 seconds Initial system volume: 67919.9834516554 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_318213562153_001#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 = 8.4662927 ghost atom cutoff = 8.4662927 binsize = 4.2331463, bins = 10 10 10 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -15578.826 -15578.826 -15720.02 -15720.02 273.15 273.15 67919.983 67919.983 2220.389 2220.389 1000 -15428.52 -15428.52 -15569.02 -15569.02 271.80744 271.80744 68909.983 68909.983 -14.952245 -14.952245 Loop time of 22.6107 on 1 procs for 1000 steps with 4000 atoms Performance: 3.821 ns/day, 6.281 hours/ns, 44.227 timesteps/s, 176.908 katom-step/s 62.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.962 | 21.962 | 21.962 | 0.0 | 97.13 Neigh | 0.14605 | 0.14605 | 0.14605 | 0.0 | 0.65 Comm | 0.11302 | 0.11302 | 0.11302 | 0.0 | 0.50 Output | 6.7775e-05 | 6.7775e-05 | 6.7775e-05 | 0.0 | 0.00 Modify | 0.31451 | 0.31451 | 0.31451 | 0.0 | 1.39 Other | | 0.07528 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8162 ave 8162 max 8162 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: 569360 ave 569360 max 569360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569360 Ave neighs/atom = 142.34 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 272.913231056421, Press = 14.9066491814053 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 = 8.4662927 ghost atom cutoff = 8.4662927 binsize = 4.2331463, bins = 10 10 10 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -15428.52 -15428.52 -15569.02 -15569.02 271.80744 271.80744 68909.983 68909.983 -14.952245 -14.952245 2000 -15431.542 -15431.542 -15573.594 -15573.594 274.80916 274.80916 68949.404 68949.404 -1629.3111 -1629.3111 Loop time of 23.042 on 1 procs for 1000 steps with 4000 atoms Performance: 3.750 ns/day, 6.401 hours/ns, 43.399 timesteps/s, 173.596 katom-step/s 61.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.625 | 22.625 | 22.625 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066156 | 0.066156 | 0.066156 | 0.0 | 0.29 Output | 5.9174e-05 | 5.9174e-05 | 5.9174e-05 | 0.0 | 0.00 Modify | 0.27764 | 0.27764 | 0.27764 | 0.0 | 1.20 Other | | 0.07283 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8160 ave 8160 max 8160 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: 569470 ave 569470 max 569470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569470 Ave neighs/atom = 142.3675 Neighbor list builds = 0 Dangerous builds = 0 68874.2020134796 LAMMPS calculation completed d