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 = 2.8553126 2.8553126 2.8553126 Created orthogonal box = (0 0 0) to (28.553126 28.553126 28.553126) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (28.553126 28.553126 28.553126) create_atoms CPU = 0.000 seconds Initial system volume: 23278.8208966776 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_577453891941_006#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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 7 7 7 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) = 4.957 | 4.957 | 4.957 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -7960.5529 -7960.5529 -8025.9646 -8025.9646 253.15 253.15 23278.821 23278.821 3001.2304 3001.2304 1000 -7895.5672 -7895.5672 -7957.9731 -7957.9731 241.5171 241.5171 23336.821 23336.821 2142.641 2142.641 Loop time of 10.4689 on 1 procs for 1000 steps with 2000 atoms Performance: 8.253 ns/day, 2.908 hours/ns, 95.521 timesteps/s, 191.042 katom-step/s 85.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.324 | 10.324 | 10.324 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030778 | 0.030778 | 0.030778 | 0.0 | 0.29 Output | 0.00011891 | 0.00011891 | 0.00011891 | 0.0 | 0.00 Modify | 0.101 | 0.101 | 0.101 | 0.0 | 0.96 Other | | 0.01259 | | | 0.12 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: 456000 ave 456000 max 456000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 456000 Ave neighs/atom = 228 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.332235447943, Press = 179.044134937644 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 7 7 7 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) = 4.959 | 4.959 | 4.959 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -7895.5672 -7895.5672 -7957.9731 -7957.9731 241.5171 241.5171 23336.821 23336.821 2142.641 2142.641 2000 -7896.5576 -7896.5576 -7961.837 -7961.837 252.63782 252.63782 23364.601 23364.601 59.145375 59.145375 Loop time of 8.94048 on 1 procs for 1000 steps with 2000 atoms Performance: 9.664 ns/day, 2.483 hours/ns, 111.851 timesteps/s, 223.702 katom-step/s 98.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8165 | 8.8165 | 8.8165 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027782 | 0.027782 | 0.027782 | 0.0 | 0.31 Output | 6.7045e-05 | 6.7045e-05 | 6.7045e-05 | 0.0 | 0.00 Modify | 0.086742 | 0.086742 | 0.086742 | 0.0 | 0.97 Other | | 0.009415 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5660 ave 5660 max 5660 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: 438652 ave 438652 max 438652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438652 Ave neighs/atom = 219.326 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.695854892815, Press = 8.24162273666812 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 7 7 7 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) = 4.958 | 4.958 | 4.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -7896.5576 -7896.5576 -7961.837 -7961.837 252.63782 252.63782 23364.601 23364.601 59.145375 59.145375 3000 -7888.3771 -7888.3771 -7952.1703 -7952.1703 246.8864 246.8864 23369.593 23369.593 -205.75759 -205.75759 Loop time of 8.89734 on 1 procs for 1000 steps with 2000 atoms Performance: 9.711 ns/day, 2.471 hours/ns, 112.393 timesteps/s, 224.786 katom-step/s 98.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7722 | 8.7722 | 8.7722 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027502 | 0.027502 | 0.027502 | 0.0 | 0.31 Output | 8.5431e-05 | 8.5431e-05 | 8.5431e-05 | 0.0 | 0.00 Modify | 0.087582 | 0.087582 | 0.087582 | 0.0 | 0.98 Other | | 0.009977 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5635 ave 5635 max 5635 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: 436830 ave 436830 max 436830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436830 Ave neighs/atom = 218.415 Neighbor list builds = 0 Dangerous builds = 0 23369.8224171819 LAMMPS calculation completed ted