LAMMPS (30 Jul 2021) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task 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_EAM_BonnyPasianotTerentyev_2011_FeCr__SM_237089298463_001 # For Simulator : LAMMPS 30 Jul 2021 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 2.8553246 2.8553246 2.8553246 Created orthogonal box = (0.0000000 -34.736523 0.0000000) to (17.368261 34.736523 2.8553246) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.2858873 3.2858873 2.8553246 Created 148 atoms using lattice units in orthogonal box = (0.0000000 -34.736523 0.0000000) to (17.368261 34.736523 2.8553246) create_atoms CPU = 0.001 seconds 148 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.2858873 3.2858873 2.8553246 Created 149 atoms using lattice units in orthogonal box = (0.0000000 -34.736523 0.0000000) to (17.368261 34.736523 2.8553246) create_atoms CPU = 0.001 seconds 149 atoms in group lower Displacing atoms ... System init for delete_atoms ... Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 5 20 1 3 neighbor lists, perpetual/occasional/extra = 2 1 0 (1) command delete_atoms, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair eam/alloy, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard (3) pair eam/fs, perpetual, copy from (2) attributes: half, newton on pair build: copy stencil: none bin: none Deleted 0 atoms, new total = 297 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM: https://doi.org/10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/SM_237089298463_001#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 5 20 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair eam/alloy, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard (2) pair eam/fs, perpetual, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 5.196 | 5.196 | 5.196 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1164.2253 0 -1164.2253 67030.544 29 0 -1218.1721 0 -1218.1721 12807.537 Loop time of 0.362712 on 1 procs for 29 steps with 297 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1164.22528298725 -1218.17104159528 -1218.17208865552 Force two-norm initial, final = 186.74470 0.10853142 Force max component initial, final = 80.010613 0.019626434 Final line search alpha, max atom move = 1.0000000 0.019626434 Iterations, force evaluations = 29 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35461 | 0.35461 | 0.35461 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0045378 | 0.0045378 | 0.0045378 | 0.0 | 1.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003561 | | | 0.98 Nlocal: 297.000 ave 297 max 297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4006.00 ave 4006 max 4006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20293.0 ave 20293 max 20293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20293 Ave neighs/atom = 68.326599 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) Setting up cg style minimization ... Unit style : metal Current step : 29 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.196 | 5.196 | 5.196 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29 0 -1218.1721 0 -1218.1721 12807.537 3445.309 40 0 -1218.3801 0 -1218.3801 -137.74777 3471.7701 Loop time of 0.0947695 on 1 procs for 11 steps with 297 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1218.17208865552 -1218.37998728619 -1218.38009431534 Force two-norm initial, final = 52.234459 0.59459439 Force max component initial, final = 44.282185 0.32271232 Final line search alpha, max atom move = 0.0017948890 0.00057923279 Iterations, force evaluations = 11 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.090167 | 0.090167 | 0.090167 | 0.0 | 95.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011116 | 0.0011116 | 0.0011116 | 0.0 | 1.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003491 | | | 3.68 Nlocal: 297.000 ave 297 max 297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3998.00 ave 3998 max 3998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20332.0 ave 20332 max 20332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20332 Ave neighs/atom = 68.457912 Neighbor list builds = 0 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 5 20 1 4 neighbor lists, perpetual/occasional/extra = 2 2 0 (1) pair eam/alloy, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard (2) pair eam/fs, perpetual, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none (3) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (4) compute pair/local, occasional, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.078 | 5.078 | 5.078 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1218.3801 0 -1218.3801 -137.74777 Loop time of 6.314e-06 on 1 procs for 0 steps with 297 atoms 190.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.314e-06 | | |100.00 Nlocal: 297.000 ave 297 max 297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3998.00 ave 3998 max 3998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20271.0 ave 20271 max 20271 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20271 Ave neighs/atom = 68.252525 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.078 | 5.078 | 5.078 Mbytes Step v_pe_metal c_particle_engsum v_lx_metal v_ly_metal v_lz_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_mindist_metal v_csymsum_metal 0 -1218.3801 -1218.3801 17.320577 70.186178 2.8558607 -137.74777 -137.74777 -121.33476 -150.45624 -141.4523 2.3125906 111.46861 Loop time of 6.836e-06 on 1 procs for 0 steps with 297 atoms 204.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.836e-06 | | |100.00 Nlocal: 297.000 ave 297 max 297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3998.00 ave 3998 max 3998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20271.0 ave 20271 max 20271 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 40542.0 ave 40542 max 40542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40542 Ave neighs/atom = 136.50505 Neighbor list builds = 0 Dangerous builds = 0 297 -1218.38009431534 eV 2.31259064199627 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01