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 # Using KIM Simulator Model : Sim_LAMMPS_AIREBO_Morse_OConnorAndzelmRobbins_2015_CH__SM_460187474631_000 # For Simulator : LAMMPS 17 Nov 2016 # Running on : LAMMPS 2 Aug 2023 # Lattice spacing in x,y,z = 3.5595496 3.5595496 3.5595496 Created orthogonal box = (0 0 0) to (35.595496 35.595496 35.595496) 1 by 1 by 1 MPI processor grid Created 8000 atoms using lattice units in orthogonal box = (0 0 0) to (35.595496 35.595496 35.595496) create_atoms CPU = 0.001 seconds Reading airebo/morse potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXfpFBZx/CH.airebo-m with DATE: 2016-03-15 Initial system volume: 45100.8938770049 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/SM_460187474631_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 Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 12.2 ghost atom cutoff = 12.2 binsize = 6.1, bins = 6 6 6 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair airebo/morse, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/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) = 59.29 | 59.29 | 59.29 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -58966.122 -58966.122 -59310.583 -59310.583 333.15 333.15 45100.894 45100.894 8157.5036 8157.5036 1000 -58600.005 -58600.005 -58959.556 -58959.556 347.74424 347.74424 45383.001 45383.001 3985.9669 3985.9669 Loop time of 336.771 on 1 procs for 1000 steps with 8000 atoms Performance: 0.257 ns/day, 93.548 hours/ns, 2.969 timesteps/s, 23.755 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 | 336.34 | 336.34 | 336.34 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11317 | 0.11317 | 0.11317 | 0.0 | 0.03 Output | 0.00010593 | 0.00010593 | 0.00010593 | 0.0 | 0.00 Modify | 0.27985 | 0.27985 | 0.27985 | 0.0 | 0.08 Other | | 0.04114 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 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: 1.0896e+07 ave 1.0896e+07 max 1.0896e+07 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10896000 Ave neighs/atom = 1362 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.609654860984, Press = 188.498805995065 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 59.29 | 59.29 | 59.29 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -58600.005 -58600.005 -58959.556 -58959.556 347.74424 347.74424 45383.001 45383.001 3985.9669 3985.9669 2000 -58601.546 -58601.546 -58952.934 -58952.934 339.85024 339.85024 45430.998 45430.998 -349.43969 -349.43969 Loop time of 343.433 on 1 procs for 1000 steps with 8000 atoms Performance: 0.252 ns/day, 95.398 hours/ns, 2.912 timesteps/s, 23.294 katom-step/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 343.01 | 343.01 | 343.01 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10704 | 0.10704 | 0.10704 | 0.0 | 0.03 Output | 9.2373e-05 | 9.2373e-05 | 9.2373e-05 | 0.0 | 0.00 Modify | 0.27411 | 0.27411 | 0.27411 | 0.0 | 0.08 Other | | 0.03896 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 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: 1.08095e+07 ave 1.08095e+07 max 1.08095e+07 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10809460 Ave neighs/atom = 1351.1825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.116206257963, Press = 16.0498658897415 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 59.29 | 59.29 | 59.29 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -58601.546 -58601.546 -58952.934 -58952.934 339.85024 339.85024 45430.998 45430.998 -349.43969 -349.43969 3000 -58597.022 -58597.022 -58940.912 -58940.912 332.59829 332.59829 45396.489 45396.489 3562.3479 3562.3479 Loop time of 350.525 on 1 procs for 1000 steps with 8000 atoms Performance: 0.246 ns/day, 97.368 hours/ns, 2.853 timesteps/s, 22.823 katom-step/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 350.11 | 350.11 | 350.11 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10716 | 0.10716 | 0.10716 | 0.0 | 0.03 Output | 9.065e-05 | 9.065e-05 | 9.065e-05 | 0.0 | 0.00 Modify | 0.27262 | 0.27262 | 0.27262 | 0.0 | 0.08 Other | | 0.0386 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 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: 1.07996e+07 ave 1.07996e+07 max 1.07996e+07 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10799554 Ave neighs/atom = 1349.9443 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.221434811788, Press = 9.68112615587591 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 59.29 | 59.29 | 59.29 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -58597.022 -58597.022 -58940.912 -58940.912 332.59829 332.59829 45396.489 45396.489 3562.3479 3562.3479 4000 -58610.342 -58610.342 -58953.059 -58953.059 331.46269 331.46269 45423.171 45423.171 272.02544 272.02544 Loop time of 353.407 on 1 procs for 1000 steps with 8000 atoms Performance: 0.244 ns/day, 98.169 hours/ns, 2.830 timesteps/s, 22.637 katom-step/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 352.99 | 352.99 | 352.99 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10711 | 0.10711 | 0.10711 | 0.0 | 0.03 Output | 9.4858e-05 | 9.4858e-05 | 9.4858e-05 | 0.0 | 0.00 Modify | 0.27172 | 0.27172 | 0.27172 | 0.0 | 0.08 Other | | 0.03862 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 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: 1.0806e+07 ave 1.0806e+07 max 1.0806e+07 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10806012 Ave neighs/atom = 1350.7515 Neighbor list builds = 0 Dangerous builds = 0 45428.2745850643 LAMMPS calculation completed