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_TersoffZBL_ByggmastarGranberg_2020_Fe__SM_958863895234_000 # For Simulator : LAMMPS 19 Sep 2019 # Running on : LAMMPS 2 Aug 2023 # Lattice spacing in x,y,z = 2.859878 2.859878 2.859878 Created orthogonal box = (0 0 0) to (28.59878 28.59878 28.59878) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (28.59878 28.59878 28.59878) create_atoms CPU = 0.000 seconds Reading tersoff/zbl potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXrZBEyn/Fe_Byggmastar.tersoff.zbl with DATE: 2018-09-11 Initial system volume: 23390.6613854917 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_958863895234_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: 2000, page size: 100000 master list distance cutoff = 5.46 ghost atom cutoff = 5.46 binsize = 2.73, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair tersoff/zbl, perpetual attributes: full, newton on 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) = 3.576 | 3.576 | 3.576 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8616.4279 -8616.4279 -8697.343 -8697.343 313.15 313.15 23390.661 23390.661 3694.9143 3694.9143 1000 -8533.0701 -8533.0701 -8614.376 -8614.376 314.66232 314.66232 23585.382 23585.382 2238.081 2238.081 Loop time of 40.4269 on 1 procs for 1000 steps with 2000 atoms Performance: 2.137 ns/day, 11.230 hours/ns, 24.736 timesteps/s, 49.472 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 | 40.332 | 40.332 | 40.332 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013799 | 0.013799 | 0.013799 | 0.0 | 0.03 Output | 0.0002492 | 0.0002492 | 0.0002492 | 0.0 | 0.00 Modify | 0.073305 | 0.073305 | 0.073305 | 0.0 | 0.18 Other | | 0.007916 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 310.250898417176, Press = -18.1168187421743 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8533.0701 -8533.0701 -8614.376 -8614.376 314.66232 314.66232 23585.382 23585.382 2238.081 2238.081 2000 -8534.4314 -8534.4314 -8615.6459 -8615.6459 314.30841 314.30841 23611.887 23611.887 403.59322 403.59322 Loop time of 36.3779 on 1 procs for 1000 steps with 2000 atoms Performance: 2.375 ns/day, 10.105 hours/ns, 27.489 timesteps/s, 54.978 katom-step/s 97.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.293 | 36.293 | 36.293 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011834 | 0.011834 | 0.011834 | 0.0 | 0.03 Output | 4.5416e-05 | 4.5416e-05 | 4.5416e-05 | 0.0 | 0.00 Modify | 0.066173 | 0.066173 | 0.066173 | 0.0 | 0.18 Other | | 0.007003 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116044 ave 116044 max 116044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116044 Ave neighs/atom = 58.022 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.787742318375, Press = -6.06750237604438 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8534.4314 -8534.4314 -8615.6459 -8615.6459 314.30841 314.30841 23611.887 23611.887 403.59322 403.59322 3000 -8536.5563 -8536.5563 -8616.8732 -8616.8732 310.8347 310.8347 23603.574 23603.574 172.16469 172.16469 Loop time of 35.1905 on 1 procs for 1000 steps with 2000 atoms Performance: 2.455 ns/day, 9.775 hours/ns, 28.417 timesteps/s, 56.834 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 | 35.114 | 35.114 | 35.114 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010397 | 0.010397 | 0.010397 | 0.0 | 0.03 Output | 9.2253e-05 | 9.2253e-05 | 9.2253e-05 | 0.0 | 0.00 Modify | 0.061319 | 0.061319 | 0.061319 | 0.0 | 0.17 Other | | 0.004778 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116030 ave 116030 max 116030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116030 Ave neighs/atom = 58.015 Neighbor list builds = 0 Dangerous builds = 0 23613.6344127321 LAMMPS calculation completed