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 -65.854920 0.0000000) to (46.563874 65.854920 5.1737638) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.3234890 6.0973391 5.1737638 Created 1299 atoms using lattice units in orthogonal box = (0.0000000 -65.854920 0.0000000) to (46.563874 65.854920 5.1737638) create_atoms CPU = 0.003 seconds 1299 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.3234890 6.0973391 5.1737638 Created 1299 atoms using lattice units in orthogonal box = (0.0000000 -65.854920 0.0000000) to (46.563874 65.854920 5.1737638) create_atoms CPU = 0.003 seconds 1299 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 = 13 37 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 31 atoms, new total = 2567 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 = 13 37 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) = 6.513 | 6.513 | 6.513 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9925.4774 0 -9925.4774 -520.02275 1057 0 -10124.295 0 -10124.295 -73269.934 Loop time of 53.1178 on 1 procs for 1057 steps with 2567 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 = -9925.47736174691 -10124.2862219286 -10124.2945234642 Force two-norm initial, final = 30.934528 0.28003963 Force max component initial, final = 7.7925400 0.027367228 Final line search alpha, max atom move = 1.0000000 0.027367228 Iterations, force evaluations = 1057 2043 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.496 | 52.496 | 52.496 | 0.0 | 98.83 Neigh | 0.18295 | 0.18295 | 0.18295 | 0.0 | 0.34 Comm | 0.23742 | 0.23742 | 0.23742 | 0.0 | 0.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2017 | | | 0.38 Nlocal: 2567.00 ave 2567 max 2567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11684.0 ave 11684 max 11684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 172902.0 ave 172902 max 172902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 172902 Ave neighs/atom = 67.355668 Neighbor list builds = 21 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 : 1057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.514 | 6.514 | 6.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1057 0 -10124.295 0 -10124.295 -73269.934 31730.281 1094 0 -10164.265 0 -10164.265 -11193.976 30298.171 Loop time of 1.04619 on 1 procs for 37 steps with 2567 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 = -10124.2945234642 -10164.2642686692 -10164.2646475055 Force two-norm initial, final = 2067.5348 5.1596326 Force max component initial, final = 1698.8278 3.2159484 Final line search alpha, max atom move = 0.00027356851 0.00087978221 Iterations, force evaluations = 37 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0242 | 1.0242 | 1.0242 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0034104 | 0.0034104 | 0.0034104 | 0.0 | 0.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01854 | | | 1.77 Nlocal: 2567.00 ave 2567 max 2567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11723.0 ave 11723 max 11723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 173076.0 ave 173076 max 173076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173076 Ave neighs/atom = 67.423451 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 = 13 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) = 6.394 | 6.394 | 6.394 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10164.265 0 -10164.265 -11193.976 Loop time of 1.886e-06 on 1 procs for 0 steps with 2567 atoms 212.1% 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 | | 1.886e-06 | | |100.00 Nlocal: 2567.00 ave 2567 max 2567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12219.0 ave 12219 max 12219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 177687.0 ave 177687 max 177687 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 = 177687 Ave neighs/atom = 69.219712 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) = 6.394 | 6.394 | 6.394 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 -10164.265 -10164.265 46.099469 131.70984 4.9900199 -11193.976 -11193.976 79.04453 -33824.994 164.02071 2.3046073 6109.3092 Loop time of 2.195e-06 on 1 procs for 0 steps with 2567 atoms 227.8% 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 | | 2.195e-06 | | |100.00 Nlocal: 2567.00 ave 2567 max 2567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12219.0 ave 12219 max 12219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 177687.0 ave 177687 max 177687 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 355374.0 ave 355374 max 355374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 355374 Ave neighs/atom = 138.43942 Neighbor list builds = 0 Dangerous builds = 0 2567 -10164.2646475055 eV 2.30460732815414 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:54