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 = 3.1651976 3.1651976 3.1651976 Created orthogonal box = (0 0 0) to (31.651976 31.651976 31.651976) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (31.651976 31.651976 31.651976) create_atoms CPU = 0.000 seconds Initial system volume: 31710.4558090515 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_268730733493_000#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 = 6.403 ghost atom cutoff = 6.403 binsize = 3.2015, bins = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17713.921 -17713.921 -17800.004 -17800.004 333.15 333.15 31710.456 31710.456 2899.5926 2899.5926 1000 -17624.286 -17624.286 -17712.514 -17712.514 341.45123 341.45123 31861.752 31861.752 -2321.0424 -2321.0424 Loop time of 1.92782 on 1 procs for 1000 steps with 2000 atoms Performance: 44.817 ns/day, 0.536 hours/ns, 518.720 timesteps/s, 1.037 Matom-step/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.826 | 1.826 | 1.826 | 0.0 | 94.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019026 | 0.019026 | 0.019026 | 0.0 | 0.99 Output | 0.00011081 | 0.00011081 | 0.00011081 | 0.0 | 0.01 Modify | 0.075655 | 0.075655 | 0.075655 | 0.0 | 3.92 Other | | 0.006992 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 334.637240351565, Press = 71.6751046037859 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 = 6.403 ghost atom cutoff = 6.403 binsize = 3.2015, bins = 10 10 10 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) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17624.286 -17624.286 -17712.514 -17712.514 341.45123 341.45123 31861.752 31861.752 -2321.0424 -2321.0424 2000 -17624.696 -17624.696 -17711.705 -17711.705 336.73539 336.73539 31835.064 31835.064 147.64849 147.64849 Loop time of 1.80086 on 1 procs for 1000 steps with 2000 atoms Performance: 47.977 ns/day, 0.500 hours/ns, 555.290 timesteps/s, 1.111 Matom-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 | 1.7139 | 1.7139 | 1.7139 | 0.0 | 95.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015297 | 0.015297 | 0.015297 | 0.0 | 0.85 Output | 6.2848e-05 | 6.2848e-05 | 6.2848e-05 | 0.0 | 0.00 Modify | 0.065388 | 0.065388 | 0.065388 | 0.0 | 3.63 Other | | 0.00624 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3953 ave 3953 max 3953 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: 125586 ave 125586 max 125586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125586 Ave neighs/atom = 62.793 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.158124572215, Press = 10.3459311571715 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 = 6.403 ghost atom cutoff = 6.403 binsize = 3.2015, bins = 10 10 10 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) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17624.696 -17624.696 -17711.705 -17711.705 336.73539 336.73539 31835.064 31835.064 147.64849 147.64849 3000 -17611.21 -17611.21 -17697.464 -17697.464 333.81402 333.81402 31798.124 31798.124 4611.0821 4611.0821 Loop time of 2.12202 on 1 procs for 1000 steps with 2000 atoms Performance: 40.716 ns/day, 0.589 hours/ns, 471.250 timesteps/s, 942.500 katom-step/s 93.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0206 | 2.0206 | 2.0206 | 0.0 | 95.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016586 | 0.016586 | 0.016586 | 0.0 | 0.78 Output | 9.6051e-05 | 9.6051e-05 | 9.6051e-05 | 0.0 | 0.00 Modify | 0.07815 | 0.07815 | 0.07815 | 0.0 | 3.68 Other | | 0.006588 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3942 ave 3942 max 3942 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: 125776 ave 125776 max 125776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125776 Ave neighs/atom = 62.888 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.535942248057, Press = 12.3017776334486 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 = 6.403 ghost atom cutoff = 6.403 binsize = 3.2015, bins = 10 10 10 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 : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17611.21 -17611.21 -17697.464 -17697.464 333.81402 333.81402 31798.124 31798.124 4611.0821 4611.0821 4000 -17623.842 -17623.842 -17711.218 -17711.218 338.15285 338.15285 31862.033 31862.033 -2347.3882 -2347.3882 Loop time of 2.15983 on 1 procs for 1000 steps with 2000 atoms Performance: 40.003 ns/day, 0.600 hours/ns, 463.000 timesteps/s, 926.001 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 | 2.0576 | 2.0576 | 2.0576 | 0.0 | 95.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017556 | 0.017556 | 0.017556 | 0.0 | 0.81 Output | 5.5575e-05 | 5.5575e-05 | 5.5575e-05 | 0.0 | 0.00 Modify | 0.077699 | 0.077699 | 0.077699 | 0.0 | 3.60 Other | | 0.006933 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3930 ave 3930 max 3930 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: 125532 ave 125532 max 125532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125532 Ave neighs/atom = 62.766 Neighbor list builds = 0 Dangerous builds = 0 31833.216739944 LAMMPS calculation completed