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 = 3.567003 3.567003 3.567003 Created orthogonal box = (0 0 0) to (35.67003 35.67003 35.67003) 1 by 1 by 1 MPI processor grid Created 8000 atoms using lattice units in orthogonal box = (0 0 0) to (35.67003 35.67003 35.67003) create_atoms CPU = 0.001 seconds Initial system volume: 45384.7996524405 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_427873955970_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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 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) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -58464.896 -58464.896 -58767.999 -58767.999 293.15 293.15 45384.8 45384.8 7133.4308 7133.4308 1000 -58150.534 -58150.534 -58452.198 -58452.198 291.75908 291.75908 45647.874 45647.874 1544.5596 1544.5596 Loop time of 173.696 on 1 procs for 1000 steps with 8000 atoms Performance: 0.497 ns/day, 48.249 hours/ns, 5.757 timesteps/s, 46.057 katom-step/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 173.32 | 173.32 | 173.32 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055662 | 0.055662 | 0.055662 | 0.0 | 0.03 Output | 0.00015397 | 0.00015397 | 0.00015397 | 0.0 | 0.00 Modify | 0.28297 | 0.28297 | 0.28297 | 0.0 | 0.16 Other | | 0.03448 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 2.192e+06 ave 2.192e+06 max 2.192e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2192000 Ave neighs/atom = 274 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.32665639193, Press = -72.797019618685 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 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) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -58150.534 -58150.534 -58452.198 -58452.198 291.75908 291.75908 45647.874 45647.874 1544.5596 1544.5596 2000 -58154.394 -58154.394 -58468.617 -58468.617 303.9043 303.9043 45659.65 45659.65 -326.15199 -326.15199 Loop time of 183.258 on 1 procs for 1000 steps with 8000 atoms Performance: 0.471 ns/day, 50.905 hours/ns, 5.457 timesteps/s, 43.654 katom-step/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 182.89 | 182.89 | 182.89 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051977 | 0.051977 | 0.051977 | 0.0 | 0.03 Output | 9.6702e-05 | 9.6702e-05 | 9.6702e-05 | 0.0 | 0.00 Modify | 0.28368 | 0.28368 | 0.28368 | 0.0 | 0.15 Other | | 0.03261 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 2.19197e+06 ave 2.19197e+06 max 2.19197e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191972 Ave neighs/atom = 273.9965 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.565304280768, Press = -12.4138844618327 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 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) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -58154.394 -58154.394 -58468.617 -58468.617 303.9043 303.9043 45659.65 45659.65 -326.15199 -326.15199 3000 -58149.832 -58149.832 -58452.729 -58452.729 292.95162 292.95162 45677.742 45677.742 -1244.3808 -1244.3808 Loop time of 180.609 on 1 procs for 1000 steps with 8000 atoms Performance: 0.478 ns/day, 50.169 hours/ns, 5.537 timesteps/s, 44.294 katom-step/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 180.25 | 180.25 | 180.25 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051144 | 0.051144 | 0.051144 | 0.0 | 0.03 Output | 0.00022765 | 0.00022765 | 0.00022765 | 0.0 | 0.00 Modify | 0.27562 | 0.27562 | 0.27562 | 0.0 | 0.15 Other | | 0.0322 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 2.19197e+06 ave 2.19197e+06 max 2.19197e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191974 Ave neighs/atom = 273.99675 Neighbor list builds = 0 Dangerous builds = 0 45661.3621334641 LAMMPS calculation completed