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 = 4.0320734 4.0320734 4.0320734 Created orthogonal box = (0 0 0) to (40.320734 40.320734 40.320734) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (40.320734 40.320734 40.320734) create_atoms CPU = 0.001 seconds Initial system volume: 65551.8995843062 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_020851069572_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 = 7.687316 ghost atom cutoff = 7.687316 binsize = 3.843658, bins = 11 11 11 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13267.818 -13267.818 -13440.027 -13440.027 333.15 333.15 65551.9 65551.9 2805.9867 2805.9867 1000 -13091.518 -13091.518 -13263.545 -13263.545 332.79703 332.79703 66580.04 66580.04 632.1805 632.1805 Loop time of 8.7684 on 1 procs for 1000 steps with 4000 atoms Performance: 9.854 ns/day, 2.436 hours/ns, 114.046 timesteps/s, 456.184 katom-step/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5971 | 8.5971 | 8.5971 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023278 | 0.023278 | 0.023278 | 0.0 | 0.27 Output | 7.7956e-05 | 7.7956e-05 | 7.7956e-05 | 0.0 | 0.00 Modify | 0.13529 | 0.13529 | 0.13529 | 0.0 | 1.54 Other | | 0.01264 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 536000 ave 536000 max 536000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536000 Ave neighs/atom = 134 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 334.214728484655, Press = -56.3127020386818 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 = 7.687316 ghost atom cutoff = 7.687316 binsize = 3.843658, bins = 11 11 11 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) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13091.518 -13091.518 -13263.545 -13263.545 332.79703 332.79703 66580.04 66580.04 632.1805 632.1805 2000 -13094.708 -13094.708 -13266.184 -13266.184 331.73209 331.73209 66685.496 66685.496 -746.0172 -746.0172 Loop time of 9.1107 on 1 procs for 1000 steps with 4000 atoms Performance: 9.483 ns/day, 2.531 hours/ns, 109.761 timesteps/s, 439.044 katom-step/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9359 | 8.9359 | 8.9359 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023204 | 0.023204 | 0.023204 | 0.0 | 0.25 Output | 6.8568e-05 | 6.8568e-05 | 6.8568e-05 | 0.0 | 0.00 Modify | 0.1391 | 0.1391 | 0.1391 | 0.0 | 1.53 Other | | 0.01238 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 487130 ave 487130 max 487130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 487130 Ave neighs/atom = 121.7825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.831774924546, Press = -5.68187060093412 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 = 7.687316 ghost atom cutoff = 7.687316 binsize = 3.843658, bins = 11 11 11 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) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13094.708 -13094.708 -13266.184 -13266.184 331.73209 331.73209 66685.496 66685.496 -746.0172 -746.0172 3000 -13102.109 -13102.109 -13271.314 -13271.314 327.33783 327.33783 66620.645 66620.645 -493.79085 -493.79085 Loop time of 8.8532 on 1 procs for 1000 steps with 4000 atoms Performance: 9.759 ns/day, 2.459 hours/ns, 112.954 timesteps/s, 451.814 katom-step/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.68 | 8.68 | 8.68 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022849 | 0.022849 | 0.022849 | 0.0 | 0.26 Output | 5.5274e-05 | 5.5274e-05 | 5.5274e-05 | 0.0 | 0.00 Modify | 0.13818 | 0.13818 | 0.13818 | 0.0 | 1.56 Other | | 0.01213 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 487026 ave 487026 max 487026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 487026 Ave neighs/atom = 121.7565 Neighbor list builds = 0 Dangerous builds = 0 66599.1705020604 LAMMPS calculation completed