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 -44.359443 0.0000000) to (36.216346 44.359443 8.9612217) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.1737638 5.1295805 5.9741478 Created 1183 atoms using lattice units in orthogonal box = (0.0000000 -44.359443 0.0000000) to (36.216346 44.359443 8.9612217) create_atoms CPU = 0.002 seconds 1183 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.1737638 5.1295805 5.9741478 Created 1183 atoms using lattice units in orthogonal box = (0.0000000 -44.359443 0.0000000) to (36.216346 44.359443 8.9612217) create_atoms CPU = 0.001 seconds 1183 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 25 3 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 47 atoms, new total = 2319 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 25 3 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) = 6.357 | 6.357 | 6.357 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8932.0678 0 -8932.0678 -362.74725 713 0 -9073.3794 0 -9073.3794 -56875.702 Loop time of 34.0686 on 1 procs for 713 steps with 2319 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 = -8932.06784939247 -9073.37079588068 -9073.37936128704 Force two-norm initial, final = 39.389431 0.29213958 Force max component initial, final = 8.1313472 0.036978769 Final line search alpha, max atom move = 1.0000000 0.036978769 Iterations, force evaluations = 713 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.763 | 33.763 | 33.763 | 0.0 | 99.10 Neigh | 0.0963 | 0.0963 | 0.0963 | 0.0 | 0.28 Comm | 0.092693 | 0.092693 | 0.092693 | 0.0 | 0.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1162 | | | 0.34 Nlocal: 2319.00 ave 2319 max 2319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7730.00 ave 7730 max 7730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157918.0 ave 157918 max 157918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 157918 Ave neighs/atom = 68.097456 Neighbor list builds = 11 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 : 713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.359 | 6.359 | 6.359 Mbytes Step Temp E_pair E_mol TotEng Press Volume 713 0 -9073.3794 0 -9073.3794 -56875.702 28793.067 745 0 -9091.3692 0 -9091.3692 -18548.628 27971.737 Loop time of 0.851645 on 1 procs for 32 steps with 2319 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 = -9073.37936128703 -9091.36460213573 -9091.36918364487 Force two-norm initial, final = 1240.8517 4.0884424 Force max component initial, final = 1170.5880 1.0436616 Final line search alpha, max atom move = 0.00010547148 0.00011007653 Iterations, force evaluations = 32 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82858 | 0.82858 | 0.82858 | 0.0 | 97.29 Neigh | 0.0084641 | 0.0084641 | 0.0084641 | 0.0 | 0.99 Comm | 0.0021695 | 0.0021695 | 0.0021695 | 0.0 | 0.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01243 | | | 1.46 Nlocal: 2319.00 ave 2319 max 2319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7850.00 ave 7850 max 7850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161961.0 ave 161961 max 161961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161961 Ave neighs/atom = 69.840880 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 = 10 25 3 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) = 6.241 | 6.241 | 6.241 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9091.3692 0 -9091.3692 -18548.628 Loop time of 1.687e-06 on 1 procs for 0 steps with 2319 atoms 237.1% 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 | | 1.687e-06 | | |100.00 Nlocal: 2319.00 ave 2319 max 2319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7822.00 ave 7822 max 7822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 162067.0 ave 162067 max 162067 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 = 162067 Ave neighs/atom = 69.886589 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) = 6.241 | 6.241 | 6.241 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 -9091.3692 -9091.3692 35.083112 88.718886 8.9868034 -18548.628 -18548.628 57.908737 -55667.546 -36.247025 2.2985312 4669.0891 Loop time of 1.959e-06 on 1 procs for 0 steps with 2319 atoms 204.2% 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 | | 1.959e-06 | | |100.00 Nlocal: 2319.00 ave 2319 max 2319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7822.00 ave 7822 max 7822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 162067.0 ave 162067 max 162067 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324134.0 ave 324134 max 324134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324134 Ave neighs/atom = 139.77318 Neighbor list builds = 0 Dangerous builds = 0 2319 -9091.36918364487 eV 2.29853123332619 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:35