LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_EAM_BonnyPasianotTerentyev_2011_FeCr__SM_237089298463_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 3.65836 3.65836 3.65836 Created orthogonal box = (0 -43.29 0) to (53.0147 43.29 8.96113) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.05883 5.56539 5.97408 Created 1687 atoms create_atoms CPU = 0.000545979 secs 1687 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.05883 5.56539 5.97408 Created 1687 atoms create_atoms CPU = 0.000448942 secs 1687 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 = 15 24 3 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/newton bin: standard (3) pair eam/fs, perpetual, copy from (2) attributes: half, newton on pair build: copy stencil: none bin: none Deleted 31 atoms, new total = 3343 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) 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 = 15 24 3 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/newton 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) = 7.269 | 7.269 | 7.269 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13226.301 0 -13226.301 6759.7371 916 0 -13549.189 0 -13549.189 -69384.687 Loop time of 25.1905 on 1 procs for 916 steps with 3343 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 = -13226.3009459 -13549.176093 -13549.1893094 Force two-norm initial, final = 78.0433 0.339433 Force max component initial, final = 7.60502 0.0273286 Final line search alpha, max atom move = 0.89638 0.0244968 Iterations, force evaluations = 916 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.824 | 24.824 | 24.824 | 0.0 | 98.55 Neigh | 0.13705 | 0.13705 | 0.13705 | 0.0 | 0.54 Comm | 0.10701 | 0.10701 | 0.10701 | 0.0 | 0.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.122 | | | 0.48 Nlocal: 3343 ave 3343 max 3343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9823 ave 9823 max 9823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 231402 ave 231402 max 231402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 231402 Ave neighs/atom = 69.2199 Neighbor list builds = 23 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.272 | 7.272 | 7.272 Mbytes Step Temp E_pair E_mol TotEng Press Volume 916 0 -13549.189 0 -13549.189 -69384.687 41131.733 970 0 -13613.491 0 -13613.491 -27705.625 40112.628 Loop time of 0.818292 on 1 procs for 54 steps with 3343 atoms 100.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13549.1893094 -13613.4812821 -13613.4907248 Force two-norm initial, final = 2670.05 5.9121 Force max component initial, final = 2669.79 4.73338 Final line search alpha, max atom move = 2.64973e-05 0.000125422 Iterations, force evaluations = 54 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78806 | 0.78806 | 0.78806 | 0.0 | 96.31 Neigh | 0.010901 | 0.010901 | 0.010901 | 0.0 | 1.33 Comm | 0.0034478 | 0.0034478 | 0.0034478 | 0.0 | 0.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01588 | | | 1.94 Nlocal: 3343 ave 3343 max 3343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9799 ave 9799 max 9799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 234454 ave 234454 max 234454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 234454 Ave neighs/atom = 70.1328 Neighbor list builds = 2 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 = 14 24 3 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/newton 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) = 7.152 | 7.152 | 7.152 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13613.491 0 -13613.491 -27705.625 Loop time of 1.90735e-06 on 1 procs for 0 steps with 3343 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 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 | | 1.907e-06 | | |100.00 Nlocal: 3343 ave 3343 max 3343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9736 ave 9736 max 9736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 235359 ave 235359 max 235359 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 235359 Ave neighs/atom = 70.4035 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) = 7.152 | 7.152 | 7.152 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 -13613.491 -13613.491 50.485585 86.580028 9.1768999 -27705.625 -27705.625 -76.837449 -83233.65 193.61273 2.3580669 3085.2966 Loop time of 2.14577e-06 on 1 procs for 0 steps with 3343 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 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 | | 2.146e-06 | | |100.00 Nlocal: 3343 ave 3343 max 3343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9736 ave 9736 max 9736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 235359 ave 235359 max 235359 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 470718 ave 470718 max 470718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 470718 Ave neighs/atom = 140.807 Neighbor list builds = 0 Dangerous builds = 0 3343 -13613.4907248007 eV 2.35806686831932 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:26