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 -62.518484 0.0000000) to (31.257413 62.518484 3.6584034) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.7100211 4.7100211 3.6584034 Created 586 atoms using lattice units in orthogonal box = (0.0000000 -62.518484 0.0000000) to (31.257413 62.518484 3.6584034) create_atoms CPU = 0.001 seconds 586 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.7100211 4.7100211 3.6584034 Created 586 atoms using lattice units in orthogonal box = (0.0000000 -62.518484 0.0000000) to (31.257413 62.518484 3.6584034) create_atoms CPU = 0.001 seconds 586 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 10 atoms, new total = 1162 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) = 5.414 | 5.414 | 5.414 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4479.2112 0 -4479.2112 6815.9547 135 0 -4512.8789 0 -4512.8789 -4405.4429 Loop time of 2.95146 on 1 procs for 135 steps with 1162 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4479.21119305941 -4512.87466920104 -4512.87889445266 Force two-norm initial, final = 31.799274 0.21202782 Force max component initial, final = 7.5674087 0.034888518 Final line search alpha, max atom move = 1.0000000 0.034888518 Iterations, force evaluations = 135 255 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9183 | 2.9183 | 2.9183 | 0.0 | 98.88 Neigh | 0.0036423 | 0.0036423 | 0.0036423 | 0.0 | 0.12 Comm | 0.016175 | 0.016175 | 0.016175 | 0.0 | 0.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01332 | | | 0.45 Nlocal: 1162.00 ave 1162 max 1162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7429.00 ave 7429 max 7429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 78660.0 ave 78660 max 78660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 78660 Ave neighs/atom = 67.693632 Neighbor list builds = 1 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 : 135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.419 | 5.419 | 5.419 Mbytes Step Temp E_pair E_mol TotEng Press Volume 135 0 -4512.8789 0 -4512.8789 -4405.4429 14298.256 165 0 -4517.8396 0 -4517.8396 -7807.591 14315.701 Loop time of 0.389119 on 1 procs for 30 steps with 1162 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 = -4512.87889445266 -4517.8373160295 -4517.83955271892 Force two-norm initial, final = 255.49538 3.0847968 Force max component initial, final = 218.50965 1.2836310 Final line search alpha, max atom move = 0.00033045109 0.00042417725 Iterations, force evaluations = 30 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37851 | 0.37851 | 0.37851 | 0.0 | 97.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017508 | 0.0017508 | 0.0017508 | 0.0 | 0.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008855 | | | 2.28 Nlocal: 1162.00 ave 1162 max 1162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7427.00 ave 7427 max 7427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 79166.0 ave 79166 max 79166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 79166 Ave neighs/atom = 68.129088 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 = 9 35 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) = 5.301 | 5.301 | 5.301 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4517.8396 0 -4517.8396 -7807.591 Loop time of 2.725e-06 on 1 procs for 0 steps with 1162 atoms 146.8% 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 | | 2.725e-06 | | |100.00 Nlocal: 1162.00 ave 1162 max 1162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7508.00 ave 7508 max 7508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 80052.0 ave 80052 max 80052 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 = 80052 Ave neighs/atom = 68.891566 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) = 5.301 | 5.301 | 5.301 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 -4517.8396 -4517.8396 30.450307 125.03697 3.7599536 -7807.591 -7807.591 139.95119 -23438.316 -124.4078 2.2538068 620.70474 Loop time of 2.15e-06 on 1 procs for 0 steps with 1162 atoms 232.6% 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 | | 2.15e-06 | | |100.00 Nlocal: 1162.00 ave 1162 max 1162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7508.00 ave 7508 max 7508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 80052.0 ave 80052 max 80052 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 160104.0 ave 160104 max 160104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160104 Ave neighs/atom = 137.78313 Neighbor list builds = 0 Dangerous builds = 0 1162 -4517.83955271892 eV 2.25380679537247 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03