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 = 4.032 4.032 4.032 Created orthogonal box = (0 0 0) to (40.32 40.32 40.32) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (40.32 40.32 40.32) create_atoms CPU = 0.001 seconds Initial system volume: 65548.3195703234 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_519613893196_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 = 8.875 ghost atom cutoff = 8.875 binsize = 4.4375, 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 -13280.906 -13280.906 -13442.777 -13442.777 313.15 313.15 65548.32 65548.32 2637.7183 2637.7183 1000 -13107.108 -13107.108 -13269.437 -13269.437 314.03592 314.03592 66791.829 66791.829 862.75714 862.75714 Loop time of 10.6974 on 1 procs for 1000 steps with 4000 atoms Performance: 8.077 ns/day, 2.972 hours/ns, 93.480 timesteps/s, 373.921 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 | 10.521 | 10.521 | 10.521 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030141 | 0.030141 | 0.030141 | 0.0 | 0.28 Output | 0.00011455 | 0.00011455 | 0.00011455 | 0.0 | 0.00 Modify | 0.13235 | 0.13235 | 0.13235 | 0.0 | 1.24 Other | | 0.0141 | | | 0.13 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 = 312.027070304206, Press = -43.554413993634 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 = 8.875 ghost atom cutoff = 8.875 binsize = 4.4375, 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 -13107.108 -13107.108 -13269.437 -13269.437 314.03592 314.03592 66791.829 66791.829 862.75714 862.75714 2000 -13116.293 -13116.293 -13278.367 -13278.367 313.5435 313.5435 66845.756 66845.756 -419.17685 -419.17685 Loop time of 12.1422 on 1 procs for 1000 steps with 4000 atoms Performance: 7.116 ns/day, 3.373 hours/ns, 82.357 timesteps/s, 329.429 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.951 | 11.951 | 11.951 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032226 | 0.032226 | 0.032226 | 0.0 | 0.27 Output | 6.0894e-05 | 6.0894e-05 | 6.0894e-05 | 0.0 | 0.00 Modify | 0.13993 | 0.13993 | 0.13993 | 0.0 | 1.15 Other | | 0.01926 | | | 0.16 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: 706956 ave 706956 max 706956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 706956 Ave neighs/atom = 176.739 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.897319531599, Press = -5.53366926769402 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 = 8.875 ghost atom cutoff = 8.875 binsize = 4.4375, 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 -13116.293 -13116.293 -13278.367 -13278.367 313.5435 313.5435 66845.756 66845.756 -419.17685 -419.17685 3000 -13114.525 -13114.525 -13271.504 -13271.504 303.68688 303.68688 66985.367 66985.367 -1561.1629 -1561.1629 Loop time of 13.1765 on 1 procs for 1000 steps with 4000 atoms Performance: 6.557 ns/day, 3.660 hours/ns, 75.893 timesteps/s, 303.570 katom-step/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.996 | 12.996 | 12.996 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031954 | 0.031954 | 0.031954 | 0.0 | 0.24 Output | 0.0001842 | 0.0001842 | 0.0001842 | 0.0 | 0.00 Modify | 0.13471 | 0.13471 | 0.13471 | 0.0 | 1.02 Other | | 0.0138 | | | 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: 706656 ave 706656 max 706656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 706656 Ave neighs/atom = 176.664 Neighbor list builds = 0 Dangerous builds = 0 66836.6254164444 LAMMPS calculation completed