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 = 3.1582519 3.1582519 3.1582519 Created orthogonal box = (0 0 0) to (31.582519 31.582519 31.582519) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (31.582519 31.582519 31.582519) create_atoms CPU = 0.000 seconds Initial system volume: 31502.1587150471 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_228581001644_004#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 = 8.48804 ghost atom cutoff = 8.48804 binsize = 4.24402, bins = 8 8 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -12689.584 -12689.584 -12760.163 -12760.163 273.15 273.15 31502.159 31502.159 2393.1525 2393.1525 1000 -12614.031 -12614.031 -12685.768 -12685.768 277.6301 277.6301 31670.076 31670.076 -158.40503 -158.40503 Loop time of 3.46753 on 1 procs for 1000 steps with 2000 atoms Performance: 24.917 ns/day, 0.963 hours/ns, 288.390 timesteps/s, 576.780 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 | 3.3716 | 3.3716 | 3.3716 | 0.0 | 97.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021265 | 0.021265 | 0.021265 | 0.0 | 0.61 Output | 6.0634e-05 | 6.0634e-05 | 6.0634e-05 | 0.0 | 0.00 Modify | 0.066975 | 0.066975 | 0.066975 | 0.0 | 1.93 Other | | 0.007642 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 336000 ave 336000 max 336000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336000 Ave neighs/atom = 168 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.728422288324, Press = -40.7719528401776 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 = 8.48804 ghost atom cutoff = 8.48804 binsize = 4.24402, bins = 8 8 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -12614.031 -12614.031 -12685.768 -12685.768 277.6301 277.6301 31670.076 31670.076 -158.40503 -158.40503 2000 -12616.048 -12616.048 -12685.742 -12685.742 269.72519 269.72519 31698.59 31698.59 -2684.4194 -2684.4194 Loop time of 3.52912 on 1 procs for 1000 steps with 2000 atoms Performance: 24.482 ns/day, 0.980 hours/ns, 283.357 timesteps/s, 566.714 katom-step/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4351 | 3.4351 | 3.4351 | 0.0 | 97.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020224 | 0.020224 | 0.020224 | 0.0 | 0.57 Output | 6.9079e-05 | 6.9079e-05 | 6.9079e-05 | 0.0 | 0.00 Modify | 0.066515 | 0.066515 | 0.066515 | 0.0 | 1.88 Other | | 0.007227 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 333108 ave 333108 max 333108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333108 Ave neighs/atom = 166.554 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.771246418006, Press = -8.08772837181734 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 = 8.48804 ghost atom cutoff = 8.48804 binsize = 4.24402, bins = 8 8 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -12616.048 -12616.048 -12685.742 -12685.742 269.72519 269.72519 31698.59 31698.59 -2684.4194 -2684.4194 3000 -12618.286 -12618.286 -12690.012 -12690.012 277.58919 277.58919 31644.234 31644.234 1176.7361 1176.7361 Loop time of 4.08254 on 1 procs for 1000 steps with 2000 atoms Performance: 21.163 ns/day, 1.134 hours/ns, 244.945 timesteps/s, 489.891 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 | 3.9721 | 3.9721 | 3.9721 | 0.0 | 97.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02401 | 0.02401 | 0.02401 | 0.0 | 0.59 Output | 5.4091e-05 | 5.4091e-05 | 5.4091e-05 | 0.0 | 0.00 Modify | 0.077508 | 0.077508 | 0.077508 | 0.0 | 1.90 Other | | 0.008902 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 333324 ave 333324 max 333324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333324 Ave neighs/atom = 166.662 Neighbor list builds = 0 Dangerous builds = 0 31661.6896802766 LAMMPS calculation completed