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 -67.856934 0.0000000) to (23.989756 67.856934 5.1737638) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.1369142 6.3119326 5.1737638 Created 690 atoms using lattice units in orthogonal box = (0.0000000 -67.856934 0.0000000) to (23.989756 67.856934 5.1737638) create_atoms CPU = 0.002 seconds 690 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.1369142 6.3119326 5.1737638 Created 690 atoms using lattice units in orthogonal box = (0.0000000 -67.856934 0.0000000) to (23.989756 67.856934 5.1737638) create_atoms CPU = 0.002 seconds 690 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 = 7 38 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 8 atoms, new total = 1372 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 = 7 38 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) = 5.495 | 5.495 | 5.495 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5310.4848 0 -5310.4848 3641.2087 584 0 -5377.752 0 -5377.752 -60129.306 Loop time of 16.9778 on 1 procs for 584 steps with 1372 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 = -5310.48483645015 -5377.74725573482 -5377.75203876885 Force two-norm initial, final = 35.321594 0.19742016 Force max component initial, final = 8.8024562 0.020784549 Final line search alpha, max atom move = 1.0000000 0.020784549 Iterations, force evaluations = 584 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.789 | 16.789 | 16.789 | 0.0 | 98.89 Neigh | 0.046752 | 0.046752 | 0.046752 | 0.0 | 0.28 Comm | 0.079331 | 0.079331 | 0.079331 | 0.0 | 0.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.06244 | | | 0.37 Nlocal: 1372.00 ave 1372 max 1372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7802.00 ave 7802 max 7802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 93942.0 ave 93942 max 93942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 93942 Ave neighs/atom = 68.470845 Neighbor list builds = 10 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 : 584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.498 | 5.498 | 5.498 Mbytes Step Temp E_pair E_mol TotEng Press Volume 584 0 -5377.752 0 -5377.752 -60129.306 16844.443 660 0 -5406.4977 0 -5406.4977 -27291.814 16662.042 Loop time of 1.22058 on 1 procs for 76 steps with 1372 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 = -5377.75203876885 -5406.49276374008 -5406.49770126117 Force two-norm initial, final = 1040.1674 11.710724 Force max component initial, final = 1039.8427 7.9217082 Final line search alpha, max atom move = 0.00011061439 0.00087625495 Iterations, force evaluations = 76 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1872 | 1.1872 | 1.1872 | 0.0 | 97.27 Neigh | 0.0045757 | 0.0045757 | 0.0045757 | 0.0 | 0.37 Comm | 0.004901 | 0.004901 | 0.004901 | 0.0 | 0.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02388 | | | 1.96 Nlocal: 1372.00 ave 1372 max 1372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7988.00 ave 7988 max 7988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 95650.0 ave 95650 max 95650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 95650 Ave neighs/atom = 69.715743 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 = 7 38 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) = 5.380 | 5.380 | 5.380 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5406.4977 0 -5406.4977 -27291.814 Loop time of 1.836e-06 on 1 procs for 0 steps with 1372 atoms 163.4% 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 | | 1.836e-06 | | |100.00 Nlocal: 1372.00 ave 1372 max 1372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8027.00 ave 8027 max 8027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 95884.0 ave 95884 max 95884 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 = 95884 Ave neighs/atom = 69.886297 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) = 5.380 | 5.380 | 5.380 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 -5406.4977 -5406.4977 22.676572 135.71387 5.414104 -27291.814 -27291.814 -644.14558 -80434.181 -797.11498 2.3198844 2350.4719 Loop time of 2.047e-06 on 1 procs for 0 steps with 1372 atoms 195.4% 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 | | 2.047e-06 | | |100.00 Nlocal: 1372.00 ave 1372 max 1372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8027.00 ave 8027 max 8027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 95884.0 ave 95884 max 95884 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 191768.0 ave 191768 max 191768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191768 Ave neighs/atom = 139.77259 Neighbor list builds = 0 Dangerous builds = 0 1372 -5406.49770126117 eV 2.31988439813228 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:18