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 = 3.146559 3.146559 3.146559 Created orthogonal box = (0 0 0) to (31.46559 31.46559 31.46559) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (31.46559 31.46559 31.46559) create_atoms CPU = 0.000 seconds Initial system volume: 31153.5557782513 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_486450342170_002#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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, 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 -13533.917 -13533.917 -13620 -13620 333.15 333.15 31153.556 31153.556 2951.4147 2951.4147 1000 -13443.658 -13443.658 -13534.991 -13534.991 353.46864 353.46864 31343.072 31343.072 -529.06297 -529.06297 Loop time of 17.6518 on 1 procs for 1000 steps with 2000 atoms Performance: 4.895 ns/day, 4.903 hours/ns, 56.651 timesteps/s, 113.303 katom-step/s 96.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.569 | 17.569 | 17.569 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015488 | 0.015488 | 0.015488 | 0.0 | 0.09 Output | 9.4067e-05 | 9.4067e-05 | 9.4067e-05 | 0.0 | 0.00 Modify | 0.06164 | 0.06164 | 0.06164 | 0.0 | 0.35 Other | | 0.005631 | | | 0.03 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 = 332.889356677412, Press = -36.0811272353856 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, 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) = 3.755 | 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 1000 -13443.658 -13443.658 -13534.991 -13534.991 353.46864 353.46864 31343.072 31343.072 -529.06297 -529.06297 2000 -13440.707 -13440.707 -13523.185 -13523.185 319.19701 319.19701 31365.077 31365.077 -1471.966 -1471.966 Loop time of 27.1924 on 1 procs for 1000 steps with 2000 atoms Performance: 3.177 ns/day, 7.553 hours/ns, 36.775 timesteps/s, 73.550 katom-step/s 81.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.065 | 27.065 | 27.065 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016914 | 0.016914 | 0.016914 | 0.0 | 0.06 Output | 6.1385e-05 | 6.1385e-05 | 6.1385e-05 | 0.0 | 0.00 Modify | 0.10404 | 0.10404 | 0.10404 | 0.0 | 0.38 Other | | 0.005967 | | | 0.02 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: 134526 ave 134526 max 134526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134526 Ave neighs/atom = 67.263 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.530824144913, Press = -6.92090785286333 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, 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) = 3.755 | 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 2000 -13440.707 -13440.707 -13523.185 -13523.185 319.19701 319.19701 31365.077 31365.077 -1471.966 -1471.966 3000 -13436.995 -13436.995 -13524.87 -13524.87 340.08579 340.08579 31340.572 31340.572 771.22602 771.22602 Loop time of 25.5486 on 1 procs for 1000 steps with 2000 atoms Performance: 3.382 ns/day, 7.097 hours/ns, 39.141 timesteps/s, 78.282 katom-step/s 86.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.433 | 25.433 | 25.433 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029463 | 0.029463 | 0.029463 | 0.0 | 0.12 Output | 6.1555e-05 | 6.1555e-05 | 6.1555e-05 | 0.0 | 0.00 Modify | 0.080244 | 0.080244 | 0.080244 | 0.0 | 0.31 Other | | 0.005904 | | | 0.02 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: 135304 ave 135304 max 135304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135304 Ave neighs/atom = 67.652 Neighbor list builds = 0 Dangerous builds = 0 31336.6471972392 LAMMPS calculation completed 8795465 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, 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) = 3.755 | 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 3000 -13447.584 -13447.584 -13530.452 -13530.452 320.70525 320.70525 31301.398 31301.398 3117.6297 3117.6297 4000 -13458.025 -13458.025 -13539.116 -13539.116 313.83169 313.83169 31308.672 31308.672 1117.3411 1117.3411 Loop time of 22.8397 on 1 procs for 1000 steps with 2000 atoms Performance: 3.783 ns/day, 6.344 hours/ns, 43.783 timesteps/s, 87.567 katom-step/s 95.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.751 | 22.751 | 22.751 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015872 | 0.015872 | 0.015872 | 0.0 | 0.07 Output | 7.1174e-05 | 7.1174e-05 | 7.1174e-05 | 0.0 | 0.00 Modify | 0.066317 | 0.066317 | 0.066317 | 0.0 | 0.29 Other | | 0.00601 | | | 0.03 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: 135632 ave 135632 max 135632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135632 Ave neighs/atom = 67.816 Neighbor list builds = 0 Dangerous builds = 0 31325.2903655699 LAMMPS calculation completed