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_EichBeinkeSchmitz_2015_FeCr__SM_731771351835_000 # For Simulator : LAMMPS 30 Jul 2021 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 2.8553125 2.8553125 2.8553125 Created orthogonal box = (0.0000000 -29.121443 0.0000000) to (25.217437 29.121443 4.9455463) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.5262066 4.4797828 4.9455463 Created 317 atoms using lattice units in orthogonal box = (0.0000000 -29.121443 0.0000000) to (25.217437 29.121443 4.9455463) create_atoms CPU = 0.001 seconds 317 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.5262066 4.4797828 4.9455463 Created 317 atoms using lattice units in orthogonal box = (0.0000000 -29.121443 0.0000000) to (25.217437 29.121443 4.9455463) create_atoms CPU = 0.001 seconds 317 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 = 7 16 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 11 atoms, new total = 623 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_731771351835_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 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 = 7 16 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) = 5.277 | 5.277 | 5.277 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2431.9579 0 -2431.9579 33446.104 35 0 -2481.8577 0 -2481.8577 3298.4703 Loop time of 0.425562 on 1 procs for 35 steps with 623 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2431.95788688513 -2481.85527734661 -2481.85770333922 Force two-norm initial, final = 85.587339 0.19959135 Force max component initial, final = 20.974047 0.067320567 Final line search alpha, max atom move = 1.0000000 0.067320567 Iterations, force evaluations = 35 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42157 | 0.42157 | 0.42157 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021958 | 0.0021958 | 0.0021958 | 0.0 | 0.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001798 | | | 0.42 Nlocal: 623.000 ave 623 max 623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4325.00 ave 4325 max 4325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42413.0 ave 42413 max 42413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42413 Ave neighs/atom = 68.078652 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 : 35 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.277 | 5.277 | 5.277 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35 0 -2481.8577 0 -2481.8577 3298.4703 7263.7034 37 0 -2481.8627 0 -2481.8627 2955.5852 7265.0491 Loop time of 0.0330551 on 1 procs for 2 steps with 623 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 = -2481.85770333922 -2481.86247876838 -2481.86272791491 Force two-norm initial, final = 10.234395 0.20526119 Force max component initial, final = 9.0787102 0.072543315 Final line search alpha, max atom move = 0.00034314537 2.4892902e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032276 | 0.032276 | 0.032276 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00016063 | 0.00016063 | 0.00016063 | 0.0 | 0.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006181 | | | 1.87 Nlocal: 623.000 ave 623 max 623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4295.00 ave 4295 max 4295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42709.0 ave 42709 max 42709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42709 Ave neighs/atom = 68.553772 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 = 7 16 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) = 5.158 | 5.158 | 5.158 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2481.8627 0 -2481.8627 2955.5852 Loop time of 2.152e-06 on 1 procs for 0 steps with 623 atoms 139.4% 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 | | 2.152e-06 | | |100.00 Nlocal: 623.000 ave 623 max 623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4295.00 ave 4295 max 4295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42709.0 ave 42709 max 42709 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 = 42709 Ave neighs/atom = 68.553772 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) = 5.158 | 5.158 | 5.158 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 -2481.8627 -2481.8627 25.202143 58.242887 4.9494643 2955.5852 2955.5852 2.51398 8865.9288 -1.6873287 2.2218629 505.6154 Loop time of 2.024e-06 on 1 procs for 0 steps with 623 atoms 197.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 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 | | 2.024e-06 | | |100.00 Nlocal: 623.000 ave 623 max 623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4295.00 ave 4295 max 4295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42709.0 ave 42709 max 42709 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 85418.0 ave 85418 max 85418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85418 Ave neighs/atom = 137.10754 Neighbor list builds = 0 Dangerous builds = 0 623 -2481.86272791491 eV 2.22186289057461 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00