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 = 3.5200008 3.5200008 3.5200008 Created orthogonal box = (0 0 0) to (35.200008 35.200008 35.200008) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (35.200008 35.200008 35.200008) create_atoms CPU = 0.001 seconds Initial system volume: 43614.2364258484 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_657255834688_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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17669.144 -17669.144 -17800 -17800 253.15 253.15 43614.236 43614.236 3204.6783 3204.6783 1000 -17547.125 -17547.125 -17677.591 -17677.591 252.39364 252.39364 44001.187 44001.187 982.68115 982.68115 Loop time of 9.9697 on 1 procs for 1000 steps with 4000 atoms Performance: 8.666 ns/day, 2.769 hours/ns, 100.304 timesteps/s, 401.216 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 | 9.7926 | 9.7926 | 9.7926 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031551 | 0.031551 | 0.031551 | 0.0 | 0.32 Output | 0.00018419 | 0.00018419 | 0.00018419 | 0.0 | 0.00 Modify | 0.13169 | 0.13169 | 0.13169 | 0.0 | 1.32 Other | | 0.01367 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 704000 ave 704000 max 704000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704000 Ave neighs/atom = 176 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.586009671342, Press = 49.6226647709045 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17547.125 -17547.125 -17677.591 -17677.591 252.39364 252.39364 44001.187 44001.187 982.68115 982.68115 2000 -17551.254 -17551.254 -17681.118 -17681.118 251.22997 251.22997 43981.144 43981.144 1544.3969 1544.3969 Loop time of 10.6764 on 1 procs for 1000 steps with 4000 atoms Performance: 8.093 ns/day, 2.966 hours/ns, 93.664 timesteps/s, 374.657 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 | 10.507 | 10.507 | 10.507 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028761 | 0.028761 | 0.028761 | 0.0 | 0.27 Output | 6.0614e-05 | 6.0614e-05 | 6.0614e-05 | 0.0 | 0.00 Modify | 0.12803 | 0.12803 | 0.12803 | 0.0 | 1.20 Other | | 0.01272 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 715212 ave 715212 max 715212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715212 Ave neighs/atom = 178.803 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.400767027226, Press = 6.66452757225552 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17551.254 -17551.254 -17681.118 -17681.118 251.22997 251.22997 43981.144 43981.144 1544.3969 1544.3969 3000 -17539.552 -17539.552 -17672.902 -17672.902 257.97408 257.97408 43993.509 43993.509 1793.367 1793.367 Loop time of 10.683 on 1 procs for 1000 steps with 4000 atoms Performance: 8.088 ns/day, 2.967 hours/ns, 93.607 timesteps/s, 374.428 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 | 10.525 | 10.525 | 10.525 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028558 | 0.028558 | 0.028558 | 0.0 | 0.27 Output | 5.9763e-05 | 5.9763e-05 | 5.9763e-05 | 0.0 | 0.00 Modify | 0.11801 | 0.11801 | 0.11801 | 0.0 | 1.10 Other | | 0.01125 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 715410 ave 715410 max 715410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715410 Ave neighs/atom = 178.8525 Neighbor list builds = 0 Dangerous builds = 0 44026.2263716202 LAMMPS calculation completed