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 -55.244339 0.0000000) to (39.061060 55.244339 5.1737638) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.1675358 6.2993759 5.1737638 Created 916 atoms using lattice units in orthogonal box = (0.0000000 -55.244339 0.0000000) to (39.061060 55.244339 5.1737638) create_atoms CPU = 0.002 seconds 916 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.1675358 6.2993759 5.1737638 Created 916 atoms using lattice units in orthogonal box = (0.0000000 -55.244339 0.0000000) to (39.061060 55.244339 5.1737638) create_atoms CPU = 0.002 seconds 916 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 = 11 31 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 6 atoms, new total = 1826 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 = 11 31 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) = 6.336 | 6.336 | 6.336 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7017.2173 0 -7017.2173 16772.767 445 0 -7163.2949 0 -7163.2949 -60314.764 Loop time of 16.7144 on 1 procs for 445 steps with 1826 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 = -7017.21731571087 -7163.28921051568 -7163.29489809603 Force two-norm initial, final = 86.298254 0.23080127 Force max component initial, final = 16.861553 0.031168338 Final line search alpha, max atom move = 1.0000000 0.031168338 Iterations, force evaluations = 445 873 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.526 | 16.526 | 16.526 | 0.0 | 98.88 Neigh | 0.051142 | 0.051142 | 0.051142 | 0.0 | 0.31 Comm | 0.074605 | 0.074605 | 0.074605 | 0.0 | 0.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0622 | | | 0.37 Nlocal: 1826.00 ave 1826 max 1826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9582.00 ave 9582 max 9582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125534.0 ave 125534 max 125534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125534 Ave neighs/atom = 68.748083 Neighbor list builds = 8 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 : 445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.336 | 6.336 | 6.336 Mbytes Step Temp E_pair E_mol TotEng Press Volume 445 0 -7163.2949 0 -7163.2949 -60314.764 22328.955 517 0 -7203.322 0 -7203.322 -29260.045 22162.455 Loop time of 1.44393 on 1 procs for 72 steps with 1826 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 = -7163.29489809601 -7203.31900800679 -7203.32198215083 Force two-norm initial, final = 1379.4631 6.0226102 Force max component initial, final = 1379.2680 3.8937614 Final line search alpha, max atom move = 0.00031448802 0.0012245413 Iterations, force evaluations = 72 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.399 | 1.399 | 1.399 | 0.0 | 96.89 Neigh | 0.011942 | 0.011942 | 0.011942 | 0.0 | 0.83 Comm | 0.0054859 | 0.0054859 | 0.0054859 | 0.0 | 0.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02745 | | | 1.90 Nlocal: 1826.00 ave 1826 max 1826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8296.00 ave 8296 max 8296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127476.0 ave 127476 max 127476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127476 Ave neighs/atom = 69.811610 Neighbor list builds = 2 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 = 11 31 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) = 6.208 | 6.208 | 6.208 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7203.322 0 -7203.322 -29260.045 Loop time of 1.775e-06 on 1 procs for 0 steps with 1826 atoms 169.0% 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 | | 1.775e-06 | | |100.00 Nlocal: 1826.00 ave 1826 max 1826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8310.00 ave 8310 max 8310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127524.0 ave 127524 max 127524 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 = 127524 Ave neighs/atom = 69.837897 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) = 6.208 | 6.208 | 6.208 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 -7203.322 -7203.322 36.895196 110.48868 5.4366361 -29260.045 -29260.045 148.94607 -87633.29 -295.79137 2.3755462 3199.8113 Loop time of 2.132e-06 on 1 procs for 0 steps with 1826 atoms 187.6% 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 | | 2.132e-06 | | |100.00 Nlocal: 1826.00 ave 1826 max 1826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8310.00 ave 8310 max 8310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127524.0 ave 127524 max 127524 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 255048.0 ave 255048 max 255048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 255048 Ave neighs/atom = 139.67579 Neighbor list builds = 0 Dangerous builds = 0 1826 -7203.32198215083 eV 2.37554618658147 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:18