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 -47.983170 0.0000000) to (33.926638 47.983170 5.1737638) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.3119326 6.1369142 5.1737638 Created 694 atoms using lattice units in orthogonal box = (0.0000000 -47.983170 0.0000000) to (33.926638 47.983170 5.1737638) create_atoms CPU = 0.002 seconds 694 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.3119326 6.1369142 5.1737638 Created 694 atoms using lattice units in orthogonal box = (0.0000000 -47.983170 0.0000000) to (33.926638 47.983170 5.1737638) create_atoms CPU = 0.002 seconds 694 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 = 10 27 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 38 atoms, new total = 1350 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 = 10 27 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) = 5.476 | 5.476 | 5.476 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5211.0695 0 -5211.0695 -6163.5765 824 0 -5307.7865 0 -5307.7865 -79779.432 Loop time of 22.1037 on 1 procs for 824 steps with 1350 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 = -5211.06951158761 -5307.78258045223 -5307.78649331172 Force two-norm initial, final = 10.383463 0.18031997 Force max component initial, final = 1.5649959 0.021455948 Final line search alpha, max atom move = 1.0000000 0.021455948 Iterations, force evaluations = 824 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.844 | 21.844 | 21.844 | 0.0 | 98.82 Neigh | 0.071109 | 0.071109 | 0.071109 | 0.0 | 0.32 Comm | 0.10459 | 0.10459 | 0.10459 | 0.0 | 0.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.08404 | | | 0.38 Nlocal: 1350.00 ave 1350 max 1350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150.00 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90523.0 ave 90523 max 90523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90523 Ave neighs/atom = 67.054074 Neighbor list builds = 13 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 : 824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.476 | 5.476 | 5.476 Mbytes Step Temp E_pair E_mol TotEng Press Volume 824 0 -5307.7865 0 -5307.7865 -79779.432 16844.819 874 0 -5338.9906 0 -5338.9906 -9684.8245 15936.955 Loop time of 0.791717 on 1 procs for 50 steps with 1350 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 = -5307.78649331171 -5338.98933089809 -5338.99061332139 Force two-norm initial, final = 1289.7366 2.4250334 Force max component initial, final = 1115.6268 0.58149661 Final line search alpha, max atom move = 0.00019855094 0.00011545670 Iterations, force evaluations = 50 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77387 | 0.77387 | 0.77387 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0030263 | 0.0030263 | 0.0030263 | 0.0 | 0.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01482 | | | 1.87 Nlocal: 1350.00 ave 1350 max 1350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7151.00 ave 7151 max 7151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90370.0 ave 90370 max 90370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90370 Ave neighs/atom = 66.940741 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 = 10 27 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) = 5.356 | 5.356 | 5.356 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5338.9906 0 -5338.9906 -9684.8245 Loop time of 2e-06 on 1 procs for 0 steps with 1350 atoms 200.0% 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 | | 2e-06 | | |100.00 Nlocal: 1350.00 ave 1350 max 1350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7420.00 ave 7420 max 7420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 94224.0 ave 94224 max 94224 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 = 94224 Ave neighs/atom = 69.795556 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) = 5.356 | 5.356 | 5.356 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 -5338.9906 -5338.9906 33.554181 95.966339 4.9492542 -9684.8245 -9684.8245 -52.665243 -29057.731 55.922345 2.2660825 4175.2256 Loop time of 2.092e-06 on 1 procs for 0 steps with 1350 atoms 191.2% 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 | | 2.092e-06 | | |100.00 Nlocal: 1350.00 ave 1350 max 1350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7420.00 ave 7420 max 7420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 94224.0 ave 94224 max 94224 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 188448.0 ave 188448 max 188448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 188448 Ave neighs/atom = 139.59111 Neighbor list builds = 0 Dangerous builds = 0 1350 -5338.99061332139 eV 2.26608249865439 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:23