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 -41.573977 0.0000000) to (20.786989 41.573977 2.8553125) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.5298660 3.5298660 2.8553125 Created 212 atoms using lattice units in orthogonal box = (0.0000000 -41.573977 0.0000000) to (20.786989 41.573977 2.8553125) create_atoms CPU = 0.001 seconds 212 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.5298660 3.5298660 2.8553125 Created 213 atoms using lattice units in orthogonal box = (0.0000000 -41.573977 0.0000000) to (20.786989 41.573977 2.8553125) create_atoms CPU = 0.000 seconds 213 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 = 6 23 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 = 425 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 = 6 23 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) = 5.233 | 5.233 | 5.233 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1579.1281 0 -1579.1281 84764.717 39 0 -1696.938 0 -1696.938 13098.339 Loop time of 0.325059 on 1 procs for 39 steps with 425 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1579.12810763189 -1696.93646524848 -1696.93800700699 Force two-norm initial, final = 428.13728 0.12550106 Force max component initial, final = 206.28045 0.035592328 Final line search alpha, max atom move = 1.0000000 0.035592328 Iterations, force evaluations = 39 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32028 | 0.32028 | 0.32028 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.002878 | 0.002878 | 0.002878 | 0.0 | 0.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001901 | | | 0.58 Nlocal: 425.000 ave 425 max 425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5093.00 ave 5093 max 5093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29016.0 ave 29016 max 29016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29016 Ave neighs/atom = 68.272941 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 : 39 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.233 | 5.233 | 5.233 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39 0 -1696.938 0 -1696.938 13098.339 4935.1094 49 0 -1697.2188 0 -1697.2188 179.48526 4972.0413 Loop time of 0.0583443 on 1 procs for 10 steps with 425 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1696.93800700699 -1697.21837694709 -1697.2187719757 Force two-norm initial, final = 76.431562 1.0365911 Force max component initial, final = 65.444154 0.72930212 Final line search alpha, max atom move = 0.00077566342 0.00056569298 Iterations, force evaluations = 10 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055762 | 0.055762 | 0.055762 | 0.0 | 95.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0004646 | 0.0004646 | 0.0004646 | 0.0 | 0.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002118 | | | 3.63 Nlocal: 425.000 ave 425 max 425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5091.00 ave 5091 max 5091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29046.0 ave 29046 max 29046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29046 Ave neighs/atom = 68.343529 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 = 6 23 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) = 5.114 | 5.114 | 5.114 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1697.2188 0 -1697.2188 179.48526 Loop time of 2.383e-06 on 1 procs for 0 steps with 425 atoms 167.9% 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 | | 2.383e-06 | | |100.00 Nlocal: 425.000 ave 425 max 425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5084.00 ave 5084 max 5084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28932.0 ave 28932 max 28932 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 = 28932 Ave neighs/atom = 68.075294 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) = 5.114 | 5.114 | 5.114 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 -1697.2188 -1697.2188 20.769396 83.919945 2.8526314 179.48526 179.48526 234.80936 172.42815 131.21828 2.2841014 192.84862 Loop time of 2.317e-06 on 1 procs for 0 steps with 425 atoms 172.6% 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 | | 2.317e-06 | | |100.00 Nlocal: 425.000 ave 425 max 425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5084.00 ave 5084 max 5084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28932.0 ave 28932 max 28932 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 57864.0 ave 57864 max 57864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57864 Ave neighs/atom = 136.15059 Neighbor list builds = 0 Dangerous builds = 0 425 -1697.2187719757 eV 2.28410138975897 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00