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: 43614.2367581851 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_803527979660_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 43614.237 43614.237 3204.6645 3204.6645 1000 -17547.125 -17547.125 -17677.591 -17677.591 252.39364 252.39364 44001.188 44001.188 982.66651 982.66651 Loop time of 9.58832 on 1 procs for 1000 steps with 4000 atoms Performance: 9.011 ns/day, 2.663 hours/ns, 104.294 timesteps/s, 417.174 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 | 9.417 | 9.417 | 9.417 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029809 | 0.029809 | 0.029809 | 0.0 | 0.31 Output | 9.4838e-05 | 9.4838e-05 | 9.4838e-05 | 0.0 | 0.00 Modify | 0.12848 | 0.12848 | 0.12848 | 0.0 | 1.34 Other | | 0.01296 | | | 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 = 252.586009643214, Press = 49.6225653896222 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 44001.188 44001.188 982.66651 982.66651 2000 -17551.254 -17551.254 -17681.118 -17681.118 251.22998 251.22998 43981.142 43981.142 1544.4948 1544.4948 Loop time of 12.0387 on 1 procs for 1000 steps with 4000 atoms Performance: 7.177 ns/day, 3.344 hours/ns, 83.065 timesteps/s, 332.261 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 | 11.851 | 11.851 | 11.851 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032671 | 0.032671 | 0.032671 | 0.0 | 0.27 Output | 0.00012074 | 0.00012074 | 0.00012074 | 0.0 | 0.00 Modify | 0.1403 | 0.1403 | 0.1403 | 0.0 | 1.17 Other | | 0.01488 | | | 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 = 253.400766803135, Press = 6.66479245281539 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 -17681.118 251.22998 251.22998 43981.142 43981.142 1544.4948 1544.4948 3000 -17539.551 -17539.551 -17672.902 -17672.902 257.97499 257.97499 43993.506 43993.506 1793.5193 1793.5193 Loop time of 11.0853 on 1 procs for 1000 steps with 4000 atoms Performance: 7.794 ns/day, 3.079 hours/ns, 90.210 timesteps/s, 360.839 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 | 10.923 | 10.923 | 10.923 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029406 | 0.029406 | 0.029406 | 0.0 | 0.27 Output | 7.3127e-05 | 7.3127e-05 | 7.3127e-05 | 0.0 | 0.00 Modify | 0.12171 | 0.12171 | 0.12171 | 0.0 | 1.10 Other | | 0.01158 | | | 0.10 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 44026.2263543175 LAMMPS calculation completed