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 = 2.8665 2.8665 2.8665 Created orthogonal box = (0 0 0) to (28.665 28.665 28.665) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (28.665 28.665 28.665) create_atoms CPU = 0.000 seconds Initial system volume: 23553.5200040217 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_142799717516_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 = 5.72645 ghost atom cutoff = 5.72645 binsize = 2.863225, 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8556.2528 -8556.2528 -8632.0001 -8632.0001 293.15 293.15 23553.52 23553.52 3435.0381 3435.0381 1000 -8481.9217 -8481.9217 -8556.8817 -8556.8817 290.10276 290.10276 23769.61 23769.61 -470.67084 -470.67084 Loop time of 1.54284 on 1 procs for 1000 steps with 2000 atoms Performance: 56.001 ns/day, 0.429 hours/ns, 648.155 timesteps/s, 1.296 Matom-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 | 1.4417 | 1.4417 | 1.4417 | 0.0 | 93.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014109 | 0.014109 | 0.014109 | 0.0 | 0.91 Output | 0.00010768 | 0.00010768 | 0.00010768 | 0.0 | 0.01 Modify | 0.080587 | 0.080587 | 0.080587 | 0.0 | 5.22 Other | | 0.006306 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 291.75595721868, Press = -148.365155288742 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 = 5.72645 ghost atom cutoff = 5.72645 binsize = 2.863225, 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) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8481.9217 -8481.9217 -8556.8817 -8556.8817 290.10276 290.10276 23769.61 23769.61 -470.67084 -470.67084 2000 -8476.0413 -8476.0413 -8553.7563 -8553.7563 300.76491 300.76491 23779.579 23779.579 -521.49804 -521.49804 Loop time of 1.78601 on 1 procs for 1000 steps with 2000 atoms Performance: 48.376 ns/day, 0.496 hours/ns, 559.906 timesteps/s, 1.120 Matom-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 | 1.7026 | 1.7026 | 1.7026 | 0.0 | 95.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012727 | 0.012727 | 0.012727 | 0.0 | 0.71 Output | 7.0843e-05 | 7.0843e-05 | 7.0843e-05 | 0.0 | 0.00 Modify | 0.065222 | 0.065222 | 0.065222 | 0.0 | 3.65 Other | | 0.005362 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3346 ave 3346 max 3346 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: 120770 ave 120770 max 120770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120770 Ave neighs/atom = 60.385 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.976056360476, Press = -9.96227406151069 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 = 5.72645 ghost atom cutoff = 5.72645 binsize = 2.863225, 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) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8476.0413 -8476.0413 -8553.7563 -8553.7563 300.76491 300.76491 23779.579 23779.579 -521.49804 -521.49804 3000 -8483.8495 -8483.8495 -8560.3303 -8560.3303 295.98873 295.98873 23755.823 23755.823 229.08052 229.08052 Loop time of 1.62414 on 1 procs for 1000 steps with 2000 atoms Performance: 53.197 ns/day, 0.451 hours/ns, 615.710 timesteps/s, 1.231 Matom-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 | 1.5479 | 1.5479 | 1.5479 | 0.0 | 95.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011504 | 0.011504 | 0.011504 | 0.0 | 0.71 Output | 3.4334e-05 | 3.4334e-05 | 3.4334e-05 | 0.0 | 0.00 Modify | 0.059881 | 0.059881 | 0.059881 | 0.0 | 3.69 Other | | 0.004815 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3343 ave 3343 max 3343 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: 120832 ave 120832 max 120832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120832 Ave neighs/atom = 60.416 Neighbor list builds = 0 Dangerous builds = 0 23765.5020854383 LAMMPS calculation completed