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 -62.941553 0.0000000) to (31.470776 62.941553 3.6584034) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.1033691 5.1033691 3.6584034 Created 592 atoms using lattice units in orthogonal box = (0.0000000 -62.941553 0.0000000) to (31.470776 62.941553 3.6584034) create_atoms CPU = 0.001 seconds 592 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.1033691 5.1033691 3.6584034 Created 594 atoms using lattice units in orthogonal box = (0.0000000 -62.941553 0.0000000) to (31.470776 62.941553 3.6584034) create_atoms CPU = 0.001 seconds 594 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 = 9 35 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 0 atoms, new total = 1186 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 = 9 35 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) = 5.428 | 5.428 | 5.428 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4433.8165 0 -4433.8165 46875.821 320 0 -4617.2118 0 -4617.2118 -3841.2198 Loop time of 7.96665 on 1 procs for 320 steps with 1186 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 = -4433.81651932207 -4617.20738945754 -4617.21182254238 Force two-norm initial, final = 353.06338 0.21319684 Force max component initial, final = 115.45775 0.032126819 Final line search alpha, max atom move = 1.0000000 0.032126819 Iterations, force evaluations = 320 624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8625 | 7.8625 | 7.8625 | 0.0 | 98.69 Neigh | 0.021244 | 0.021244 | 0.021244 | 0.0 | 0.27 Comm | 0.047056 | 0.047056 | 0.047056 | 0.0 | 0.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03586 | | | 0.45 Nlocal: 1186.00 ave 1186 max 1186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7585.00 ave 7585 max 7585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 82848.0 ave 82848 max 82848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 82848 Ave neighs/atom = 69.854975 Neighbor list builds = 5 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 : 320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.429 | 5.429 | 5.429 Mbytes Step Temp E_pair E_mol TotEng Press Volume 320 0 -4617.2118 0 -4617.2118 -3841.2198 14493.274 390 0 -4641.2135 0 -4641.2135 -343.47174 14435.441 Loop time of 1.02895 on 1 procs for 70 steps with 1186 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 = -4617.21182254238 -4641.20940113735 -4641.2134703598 Force two-norm initial, final = 602.97915 10.036501 Force max component initial, final = 423.84076 8.7768573 Final line search alpha, max atom move = 0.00050105430 0.0043976821 Iterations, force evaluations = 70 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97721 | 0.97721 | 0.97721 | 0.0 | 94.97 Neigh | 0.02368 | 0.02368 | 0.02368 | 0.0 | 2.30 Comm | 0.0054118 | 0.0054118 | 0.0054118 | 0.0 | 0.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02265 | | | 2.20 Nlocal: 1186.00 ave 1186 max 1186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7598.00 ave 7598 max 7598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 84574.0 ave 84574 max 84574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 84574 Ave neighs/atom = 71.310287 Neighbor list builds = 6 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 = 9 33 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) = 5.302 | 5.302 | 5.302 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4641.2135 0 -4641.2135 -343.47174 Loop time of 2.337e-06 on 1 procs for 0 steps with 1186 atoms 171.2% 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 | | 2.337e-06 | | |100.00 Nlocal: 1186.00 ave 1186 max 1186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7598.00 ave 7598 max 7598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 84636.0 ave 84636 max 84636 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 = 84636 Ave neighs/atom = 71.362563 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) = 5.302 | 5.302 | 5.302 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 -4641.2135 -4641.2135 31.326984 119.35594 3.8607122 -343.47174 -343.47174 -969.68457 255.37 -316.10063 2.2338892 378.8248 Loop time of 2.277e-06 on 1 procs for 0 steps with 1186 atoms 175.7% 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 | | 2.277e-06 | | |100.00 Nlocal: 1186.00 ave 1186 max 1186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7598.00 ave 7598 max 7598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 84636.0 ave 84636 max 84636 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 169272.0 ave 169272 max 169272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 169272 Ave neighs/atom = 142.72513 Neighbor list builds = 0 Dangerous builds = 0 1186 -4641.2134703598 eV 2.23388916036576 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:09