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 = 3.6584034 3.6584034 3.6584034 Created orthogonal box = (0.0000000 -47.421987 0.0000000) to (27.376985 47.421987 6.3365406) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.8664967 5.6450391 6.3365406 Created 676 atoms using lattice units in orthogonal box = (0.0000000 -47.421987 0.0000000) to (27.376985 47.421987 6.3365406) create_atoms CPU = 0.001 seconds 676 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.8664967 5.6450391 6.3365406 Created 676 atoms using lattice units in orthogonal box = (0.0000000 -47.421987 0.0000000) to (27.376985 47.421987 6.3365406) create_atoms CPU = 0.001 seconds 676 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 = 8 26 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 28 atoms, new total = 1324 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 = 8 26 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) = 5.468 | 5.468 | 5.468 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5111.4099 0 -5111.4099 -5018.9929 1045 0 -5207.2715 0 -5207.2715 -75329.418 Loop time of 27.4133 on 1 procs for 1045 steps with 1324 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 = -5111.40987198122 -5207.26635659167 -5207.27152719796 Force two-norm initial, final = 14.503137 0.35823995 Force max component initial, final = 2.3417034 0.063271823 Final line search alpha, max atom move = 0.72074380 0.045602774 Iterations, force evaluations = 1045 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.106 | 27.106 | 27.106 | 0.0 | 98.88 Neigh | 0.086923 | 0.086923 | 0.086923 | 0.0 | 0.32 Comm | 0.116 | 0.116 | 0.116 | 0.0 | 0.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1047 | | | 0.38 Nlocal: 1324.00 ave 1324 max 1324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6408.00 ave 6408 max 6408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88638.0 ave 88638 max 88638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88638 Ave neighs/atom = 66.947130 Neighbor list builds = 19 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 : 1045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.469 | 5.469 | 5.469 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1045 0 -5207.2715 0 -5207.2715 -75329.418 16453.094 1097 0 -5232.8588 0 -5232.8588 -9282.3571 15660.25 Loop time of 0.784573 on 1 procs for 52 steps with 1324 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 = -5207.27152719796 -5232.85709532051 -5232.85878450648 Force two-norm initial, final = 1169.0989 4.5309722 Force max component initial, final = 1042.6017 2.2031875 Final line search alpha, max atom move = 0.00028823582 0.00063503757 Iterations, force evaluations = 52 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76297 | 0.76297 | 0.76297 | 0.0 | 97.25 Neigh | 0.0044376 | 0.0044376 | 0.0044376 | 0.0 | 0.57 Comm | 0.0028264 | 0.0028264 | 0.0028264 | 0.0 | 0.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01434 | | | 1.83 Nlocal: 1324.00 ave 1324 max 1324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6561.00 ave 6561 max 6561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 93503.0 ave 93503 max 93503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 93503 Ave neighs/atom = 70.621601 Neighbor list builds = 1 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 = 8 26 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) = 5.351 | 5.351 | 5.351 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5232.8588 0 -5232.8588 -9282.3571 Loop time of 1.783e-06 on 1 procs for 0 steps with 1324 atoms 168.3% 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 | | 1.783e-06 | | |100.00 Nlocal: 1324.00 ave 1324 max 1324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6574.00 ave 6574 max 6574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 93278.0 ave 93278 max 93278 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 = 93278 Ave neighs/atom = 70.451662 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) = 5.351 | 5.351 | 5.351 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 -5232.8588 -5232.8588 26.16864 94.843973 6.3096865 -9282.3571 -9282.3571 215.45605 -27872.511 -190.01603 2.1842965 3447.6872 Loop time of 1.981e-06 on 1 procs for 0 steps with 1324 atoms 252.4% 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 | | 1.981e-06 | | |100.00 Nlocal: 1324.00 ave 1324 max 1324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6574.00 ave 6574 max 6574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 93278.0 ave 93278 max 93278 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 186556.0 ave 186556 max 186556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 186556 Ave neighs/atom = 140.90332 Neighbor list builds = 0 Dangerous builds = 0 1324 -5232.85878450648 eV 2.18429649487413 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:28