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 = 3.9173716 3.9173716 3.9173716 Created orthogonal box = (0 0 0) to (39.173716 39.173716 39.173716) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (39.173716 39.173716 39.173716) create_atoms CPU = 0.001 seconds Initial system volume: 60115.200756225 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_912978207512_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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -22907.791 -22907.791 -23080 -23080 333.15 333.15 60115.201 60115.201 3059.7538 3059.7538 1000 -22748.193 -22748.193 -22920.411 -22920.411 333.16766 333.16766 60625.232 60625.232 2113.6205 2113.6205 Loop time of 33.188 on 1 procs for 1000 steps with 4000 atoms Performance: 2.603 ns/day, 9.219 hours/ns, 30.131 timesteps/s, 120.525 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 | 33.027 | 33.027 | 33.027 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022721 | 0.022721 | 0.022721 | 0.0 | 0.07 Output | 7.967e-05 | 7.967e-05 | 7.967e-05 | 0.0 | 0.00 Modify | 0.1261 | 0.1261 | 0.1261 | 0.0 | 0.38 Other | | 0.01196 | | | 0.04 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 = 335.187523584084, Press = 109.625311689787 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -22748.193 -22748.193 -22920.411 -22920.411 333.16766 333.16766 60625.232 60625.232 2113.6205 2113.6205 2000 -22744.785 -22744.785 -22918.308 -22918.308 335.69366 335.69366 60635.062 60635.062 2055.0466 2055.0466 Loop time of 38.1123 on 1 procs for 1000 steps with 4000 atoms Performance: 2.267 ns/day, 10.587 hours/ns, 26.238 timesteps/s, 104.953 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 | 37.941 | 37.941 | 37.941 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023727 | 0.023727 | 0.023727 | 0.0 | 0.06 Output | 0.00023242 | 0.00023242 | 0.00023242 | 0.0 | 0.00 Modify | 0.13398 | 0.13398 | 0.13398 | 0.0 | 0.35 Other | | 0.01295 | | | 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: 311910 ave 311910 max 311910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311910 Ave neighs/atom = 77.9775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.321044229629, Press = 9.80209616758012 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, 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 : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -22744.785 -22744.785 -22918.308 -22918.308 335.69366 335.69366 60635.062 60635.062 2055.0466 2055.0466 3000 -22727.329 -22727.329 -22898.327 -22898.327 330.80682 330.80682 60658.094 60658.094 3371.4923 3371.4923 Loop time of 36.37 on 1 procs for 1000 steps with 4000 atoms Performance: 2.376 ns/day, 10.103 hours/ns, 27.495 timesteps/s, 109.981 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 | 36.207 | 36.207 | 36.207 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022615 | 0.022615 | 0.022615 | 0.0 | 0.06 Output | 9.1412e-05 | 9.1412e-05 | 9.1412e-05 | 0.0 | 0.00 Modify | 0.12815 | 0.12815 | 0.12815 | 0.0 | 0.35 Other | | 0.01207 | | | 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: 311926 ave 311926 max 311926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311926 Ave neighs/atom = 77.9815 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.049750492026, Press = 6.69208822611316 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, 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 : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -22727.329 -22727.329 -22898.327 -22898.327 330.80682 330.80682 60658.094 60658.094 3371.4923 3371.4923 4000 -22730.869 -22730.869 -22904.877 -22904.877 336.63161 336.63161 60685.779 60685.779 1460.4576 1460.4576 Loop time of 31.7626 on 1 procs for 1000 steps with 4000 atoms Performance: 2.720 ns/day, 8.823 hours/ns, 31.484 timesteps/s, 125.934 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 | 31.624 | 31.624 | 31.624 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018928 | 0.018928 | 0.018928 | 0.0 | 0.06 Output | 6.4632e-05 | 6.4632e-05 | 6.4632e-05 | 0.0 | 0.00 Modify | 0.10995 | 0.10995 | 0.10995 | 0.0 | 0.35 Other | | 0.009664 | | | 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: 311766 ave 311766 max 311766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311766 Ave neighs/atom = 77.9415 Neighbor list builds = 0 Dangerous builds = 0 60705.0690021909 LAMMPS calculation completed