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 = 3.6583648 3.6583648 3.6583648 Created orthogonal box = (0.0000000 -69.025889 0.0000000) to (34.512944 69.025889 3.6583648) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.0412166 5.0412166 3.6583648 Created 712 atoms using lattice units in orthogonal box = (0.0000000 -69.025889 0.0000000) to (34.512944 69.025889 3.6583648) create_atoms CPU = 0.003 seconds 712 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.0412166 5.0412166 3.6583648 Created 714 atoms using lattice units in orthogonal box = (0.0000000 -69.025889 0.0000000) to (34.512944 69.025889 3.6583648) create_atoms CPU = 0.002 seconds 714 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 = 10 38 2 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 = 1426 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 = 10 38 2 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) = 5.485 | 5.485 | 5.485 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4687.7526 0 -4687.7526 140975.7 216 0 -5705.8439 0 -5705.8439 -681.34511 Loop time of 12.5412 on 1 procs for 216 steps with 1426 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 = -4687.75260856579 -5705.83833340651 -5705.84389912985 Force two-norm initial, final = 2017.2921 0.28348483 Force max component initial, final = 684.90436 0.10043395 Final line search alpha, max atom move = 1.0000000 0.10043395 Iterations, force evaluations = 216 403 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.352 | 12.352 | 12.352 | 0.0 | 98.49 Neigh | 0.032038 | 0.032038 | 0.032038 | 0.0 | 0.26 Comm | 0.087568 | 0.087568 | 0.087568 | 0.0 | 0.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.06934 | | | 0.55 Nlocal: 1426.00 ave 1426 max 1426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9884.00 ave 9884 max 9884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99232.0 ave 99232 max 99232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99232 Ave neighs/atom = 69.587658 Neighbor list builds = 3 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 : 216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.249 | 6.249 | 6.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 216 0 -5705.8439 0 -5705.8439 -681.34511 17430.547 272 0 -5729.3622 0 -5729.3622 477.73233 17409.334 Loop time of 2.00364 on 1 procs for 56 steps with 1426 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 = -5705.84389912984 -5729.35825286225 -5729.36221361744 Force two-norm initial, final = 673.62776 10.377763 Force max component initial, final = 526.69309 6.7299417 Final line search alpha, max atom move = 0.00021233897 0.0014290288 Iterations, force evaluations = 56 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8868 | 1.8868 | 1.8868 | 0.0 | 94.17 Neigh | 0.054678 | 0.054678 | 0.054678 | 0.0 | 2.73 Comm | 0.014744 | 0.014744 | 0.014744 | 0.0 | 0.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04743 | | | 2.37 Nlocal: 1426.00 ave 1426 max 1426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9914.00 ave 9914 max 9914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 100891.0 ave 100891 max 100891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 100891 Ave neighs/atom = 70.751052 Neighbor list builds = 5 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 = 10 37 2 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) = 6.130 | 6.130 | 6.130 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5729.3622 0 -5729.3622 477.73233 Loop time of 6.595e-06 on 1 procs for 0 steps with 1426 atoms 197.1% 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 | | 6.595e-06 | | |100.00 Nlocal: 1426.00 ave 1426 max 1426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9929.00 ave 9929 max 9929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 101016.0 ave 101016 max 101016 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 = 101016 Ave neighs/atom = 70.838710 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) = 6.130 | 6.130 | 6.130 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 -5729.3622 -5729.3622 34.114043 132.51884 3.8509809 477.73233 477.73233 271.40026 594.53182 567.2649 2.1992076 566.62636 Loop time of 6.947e-06 on 1 procs for 0 steps with 1426 atoms 287.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 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 | | 6.947e-06 | | |100.00 Nlocal: 1426.00 ave 1426 max 1426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9929.00 ave 9929 max 9929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 101016.0 ave 101016 max 101016 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 202032.0 ave 202032 max 202032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202032 Ave neighs/atom = 141.67742 Neighbor list builds = 0 Dangerous builds = 0 1426 -5729.36221361743 eV 2.19920755169277 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:15