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 = 5.4223008 5.4223008 5.4223008 Created orthogonal box = (0 0 0) to (54.223008 54.223008 54.223008) 1 by 1 by 1 MPI processor grid Created 8000 atoms using lattice units in orthogonal box = (0 0 0) to (54.223008 54.223008 54.223008) create_atoms CPU = 0.001 seconds Initial system volume: 159422.937867836 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_557492625287_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 = 16 16 16 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) = 7.894 | 7.894 | 7.894 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -36685.621 -36685.621 -37030.082 -37030.082 333.15 333.15 159422.94 159422.94 2307.8438 2307.8438 1000 -36335.205 -36335.205 -36696.811 -36696.811 349.73208 349.73208 160775.56 160775.56 -444.7536 -444.7536 Loop time of 134.148 on 1 procs for 1000 steps with 8000 atoms Performance: 0.644 ns/day, 37.263 hours/ns, 7.454 timesteps/s, 59.635 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 | 133.83 | 133.83 | 133.83 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037517 | 0.037517 | 0.037517 | 0.0 | 0.03 Output | 0.00019213 | 0.00019213 | 0.00019213 | 0.0 | 0.00 Modify | 0.24815 | 0.24815 | 0.24815 | 0.0 | 0.18 Other | | 0.02814 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 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: 560000 ave 560000 max 560000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560000 Ave neighs/atom = 70 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 334.695410041272, Press = -38.1853751386719 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 = 16 16 16 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) = 8.136 | 8.136 | 8.136 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -36335.205 -36335.205 -36696.811 -36696.811 349.73208 349.73208 160775.56 160775.56 -444.7536 -444.7536 2000 -36344.756 -36344.756 -36689.972 -36689.972 333.88054 333.88054 160693.52 160693.52 314.68792 314.68792 Loop time of 151.711 on 1 procs for 1000 steps with 8000 atoms Performance: 0.570 ns/day, 42.142 hours/ns, 6.591 timesteps/s, 52.732 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 | 151.42 | 151.42 | 151.42 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02927 | 0.02927 | 0.02927 | 0.0 | 0.02 Output | 0.00033833 | 0.00033833 | 0.00033833 | 0.0 | 0.00 Modify | 0.23836 | 0.23836 | 0.23836 | 0.0 | 0.16 Other | | 0.01954 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7607 ave 7607 max 7607 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: 551008 ave 551008 max 551008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551008 Ave neighs/atom = 68.876 Neighbor list builds = 0 Dangerous builds = 0 160726.662572004 LAMMPS calculation completed