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 = 4.0446508 4.0446508 4.0446508 Created orthogonal box = (0 0 0) to (40.446508 40.446508 40.446508) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (40.446508 40.446508 40.446508) create_atoms CPU = 0.001 seconds Initial system volume: 66167.250676169 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_131642768288_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 = 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 -13309.144 -13309.144 -13440 -13440 253.15 253.15 66167.251 66167.251 2112.3697 2112.3697 1000 -13166.727 -13166.727 -13299.063 -13299.063 256.01322 256.01322 67162.816 67162.816 862.75536 862.75536 Loop time of 54.95 on 1 procs for 1000 steps with 4000 atoms Performance: 1.572 ns/day, 15.264 hours/ns, 18.198 timesteps/s, 72.793 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 | 54.78 | 54.78 | 54.78 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024419 | 0.024419 | 0.024419 | 0.0 | 0.04 Output | 0.00016844 | 0.00016844 | 0.00016844 | 0.0 | 0.00 Modify | 0.13037 | 0.13037 | 0.13037 | 0.0 | 0.24 Other | | 0.01473 | | | 0.03 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: 312000 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.798617094296, Press = 51.77901892264 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 = 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 -13166.727 -13166.727 -13299.063 -13299.063 256.01322 256.01322 67162.816 67162.816 862.75536 862.75536 2000 -13173.385 -13173.385 -13303.586 -13303.586 251.88249 251.88249 67223.674 67223.674 -253.41041 -253.41041 Loop time of 60.7347 on 1 procs for 1000 steps with 4000 atoms Performance: 1.423 ns/day, 16.871 hours/ns, 16.465 timesteps/s, 65.860 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 | 60.569 | 60.569 | 60.569 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023438 | 0.023438 | 0.023438 | 0.0 | 0.04 Output | 0.00013309 | 0.00013309 | 0.00013309 | 0.0 | 0.00 Modify | 0.13039 | 0.13039 | 0.13039 | 0.0 | 0.21 Other | | 0.01191 | | | 0.02 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: 312756 ave 312756 max 312756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312756 Ave neighs/atom = 78.189 Neighbor list builds = 0 Dangerous builds = 0 67197.7996339009 LAMMPS calculation completed completed