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 = 3.5672932 3.5672932 3.5672932 Created orthogonal box = (0 0 0) to (35.672932 35.672932 35.672932) 1 by 1 by 1 MPI processor grid Created 8000 atoms using lattice units in orthogonal box = (0 0 0) to (35.672932 35.672932 35.672932) create_atoms CPU = 0.001 seconds Initial system volume: 45395.8767928428 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_028979335952_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 -58619.9 -58619.9 -58943.682 -58943.682 313.15 313.15 45395.877 45395.877 7618.3125 7618.3125 1000 -58288.901 -58288.901 -58625.272 -58625.272 325.32521 325.32521 45614.183 45614.183 1063.1379 1063.1379 Loop time of 339.353 on 1 procs for 1000 steps with 8000 atoms Performance: 0.255 ns/day, 94.265 hours/ns, 2.947 timesteps/s, 23.574 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 | 339.02 | 339.02 | 339.02 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05394 | 0.05394 | 0.05394 | 0.0 | 0.02 Output | 0.00017764 | 0.00017764 | 0.00017764 | 0.0 | 0.00 Modify | 0.24309 | 0.24309 | 0.24309 | 0.0 | 0.07 Other | | 0.0309 | | | 0.01 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 = 313.826344161323, Press = -116.203356505273 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 -58288.901 -58288.901 -58625.272 -58625.272 325.32521 325.32521 45614.183 45614.183 1063.1379 1063.1379 2000 -58293.355 -58293.355 -58625.371 -58625.371 321.11319 321.11319 45613.537 45613.537 1033.4853 1033.4853 Loop time of 420.414 on 1 procs for 1000 steps with 8000 atoms Performance: 0.206 ns/day, 116.782 hours/ns, 2.379 timesteps/s, 19.029 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 | 420.07 | 420.07 | 420.07 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052173 | 0.052173 | 0.052173 | 0.0 | 0.01 Output | 9.9878e-05 | 9.9878e-05 | 9.9878e-05 | 0.0 | 0.00 Modify | 0.25753 | 0.25753 | 0.25753 | 0.0 | 0.06 Other | | 0.03042 | | | 0.01 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: 2.19194e+06 ave 2.19194e+06 max 2.19194e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191944 Ave neighs/atom = 273.993 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.064103513906, Press = -6.74593029590956 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 -58293.355 -58293.355 -58625.371 -58625.371 321.11319 321.11319 45613.537 45613.537 1033.4853 1033.4853 3000 -58291.767 -58291.767 -58612.394 -58612.394 310.09898 310.09898 45584.47 45584.47 4140.6229 4140.6229 Loop time of 418.35 on 1 procs for 1000 steps with 8000 atoms Performance: 0.207 ns/day, 116.208 hours/ns, 2.390 timesteps/s, 19.123 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 | 418.02 | 418.02 | 418.02 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050513 | 0.050513 | 0.050513 | 0.0 | 0.01 Output | 8.6742e-05 | 8.6742e-05 | 8.6742e-05 | 0.0 | 0.00 Modify | 0.25217 | 0.25217 | 0.25217 | 0.0 | 0.06 Other | | 0.02744 | | | 0.01 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: 2.19195e+06 ave 2.19195e+06 max 2.19195e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191950 Ave neighs/atom = 273.99375 Neighbor list builds = 0 Dangerous builds = 0 45626.2523155622 LAMMPS calculation completed