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 = 3.1648495 3.1648495 3.1648495 Created orthogonal box = (0 0 0) to (31.648495 31.648495 31.648495) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (31.648495 31.648495 31.648495) create_atoms CPU = 0.000 seconds Initial system volume: 31699.9931408946 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_914556822329_001#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 = 8.1287046 ghost atom cutoff = 8.1287046 binsize = 4.0643523, 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) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17439.073 -17439.073 -17519.988 -17519.988 313.15 313.15 31699.993 31699.993 2726.4081 2726.4081 1000 -17350.847 -17350.847 -17431.854 -17431.854 313.50352 313.50352 31857.429 31857.429 -2847.126 -2847.126 Loop time of 4.97461 on 1 procs for 1000 steps with 2000 atoms Performance: 17.368 ns/day, 1.382 hours/ns, 201.021 timesteps/s, 402.042 katom-step/s 66.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8552 | 4.8552 | 4.8552 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022782 | 0.022782 | 0.022782 | 0.0 | 0.46 Output | 0.00010027 | 0.00010027 | 0.00010027 | 0.0 | 0.00 Modify | 0.076159 | 0.076159 | 0.076159 | 0.0 | 1.53 Other | | 0.02039 | | | 0.41 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: 272000 ave 272000 max 272000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272000 Ave neighs/atom = 136 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 311.627139241962, Press = -164.015619539881 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 = 8.1287046 ghost atom cutoff = 8.1287046 binsize = 4.0643523, 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) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17350.847 -17350.847 -17431.854 -17431.854 313.50352 313.50352 31857.429 31857.429 -2847.126 -2847.126 2000 -17352.427 -17352.427 -17434.772 -17434.772 318.68353 318.68353 31803.946 31803.946 1620.7602 1620.7602 Loop time of 7.39722 on 1 procs for 1000 steps with 2000 atoms Performance: 11.680 ns/day, 2.055 hours/ns, 135.186 timesteps/s, 270.372 katom-step/s 55.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2293 | 7.2293 | 7.2293 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018545 | 0.018545 | 0.018545 | 0.0 | 0.25 Output | 4.9353e-05 | 4.9353e-05 | 4.9353e-05 | 0.0 | 0.00 Modify | 0.14259 | 0.14259 | 0.14259 | 0.0 | 1.93 Other | | 0.006774 | | | 0.09 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: 275602 ave 275602 max 275602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275602 Ave neighs/atom = 137.801 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.532577624309, Press = -5.6749210916132 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 = 8.1287046 ghost atom cutoff = 8.1287046 binsize = 4.0643523, 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) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17352.427 -17352.427 -17434.772 -17434.772 318.68353 318.68353 31803.946 31803.946 1620.7602 1620.7602 3000 -17360.63 -17360.63 -17441.588 -17441.588 313.31524 313.31524 31814.776 31814.776 -62.935692 -62.935692 Loop time of 6.04495 on 1 procs for 1000 steps with 2000 atoms Performance: 14.293 ns/day, 1.679 hours/ns, 165.427 timesteps/s, 330.855 katom-step/s 68.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9092 | 5.9092 | 5.9092 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035319 | 0.035319 | 0.035319 | 0.0 | 0.58 Output | 5.1627e-05 | 5.1627e-05 | 5.1627e-05 | 0.0 | 0.00 Modify | 0.093914 | 0.093914 | 0.093914 | 0.0 | 1.55 Other | | 0.006467 | | | 0.11 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: 276418 ave 276418 max 276418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276418 Ave neighs/atom = 138.209 Neighbor list builds = 0 Dangerous builds = 0 31817.5474635636 LAMMPS calculation completed