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 = 4.0452598 4.0452598 4.0452598 Created orthogonal box = (0 0 0) to (40.452598 40.452598 40.452598) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (40.452598 40.452598 40.452598) create_atoms CPU = 0.001 seconds Initial system volume: 66197.1435825372 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_106969701023_005#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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, 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 -13501.433 -13501.433 -13642.628 -13642.628 273.15 273.15 66197.144 66197.144 2278.2343 2278.2343 1000 -13355.858 -13355.858 -13501.632 -13501.632 282.0097 282.0097 67369.536 67369.536 1453.9638 1453.9638 Loop time of 10.4059 on 1 procs for 1000 steps with 4000 atoms Performance: 8.303 ns/day, 2.891 hours/ns, 96.100 timesteps/s, 384.398 katom-step/s 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.217 | 10.217 | 10.217 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032208 | 0.032208 | 0.032208 | 0.0 | 0.31 Output | 8.6743e-05 | 8.6743e-05 | 8.6743e-05 | 0.0 | 0.00 Modify | 0.13914 | 0.13914 | 0.13914 | 0.0 | 1.34 Other | | 0.01714 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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 = 140 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.663892236194, Press = 87.8842924470961 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, 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 -13355.858 -13355.858 -13501.632 -13501.632 282.0097 282.0097 67369.536 67369.536 1453.9638 1453.9638 2000 -13364.732 -13364.732 -13505.759 -13505.759 272.82698 272.82698 67417.911 67417.911 459.68234 459.68234 Loop time of 11.7029 on 1 procs for 1000 steps with 4000 atoms Performance: 7.383 ns/day, 3.251 hours/ns, 85.449 timesteps/s, 341.795 katom-step/s 98.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.484 | 11.484 | 11.484 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040892 | 0.040892 | 0.040892 | 0.0 | 0.35 Output | 0.00020972 | 0.00020972 | 0.00020972 | 0.0 | 0.00 Modify | 0.15786 | 0.15786 | 0.15786 | 0.0 | 1.35 Other | | 0.02004 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 583026 ave 583026 max 583026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 583026 Ave neighs/atom = 145.7565 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.476252529237, Press = 6.26845020275692 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, 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 : 2000 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 2000 -13364.732 -13364.732 -13505.759 -13505.759 272.82698 272.82698 67417.911 67417.911 459.68234 459.68234 3000 -13363.699 -13363.699 -13504.921 -13504.921 273.20393 273.20393 67472.912 67472.912 -111.18832 -111.18832 Loop time of 11.7221 on 1 procs for 1000 steps with 4000 atoms Performance: 7.371 ns/day, 3.256 hours/ns, 85.309 timesteps/s, 341.236 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 | 11.549 | 11.549 | 11.549 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030805 | 0.030805 | 0.030805 | 0.0 | 0.26 Output | 0.00016353 | 0.00016353 | 0.00016353 | 0.0 | 0.00 Modify | 0.12925 | 0.12925 | 0.12925 | 0.0 | 1.10 Other | | 0.01292 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 582744 ave 582744 max 582744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 582744 Ave neighs/atom = 145.686 Neighbor list builds = 0 Dangerous builds = 0 67489.2135489425 LAMMPS calculation completed