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 -47.843491 0.0000000) to (22.551913 47.843491 5.1737638) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.7477712 5.8750672 5.1737638 Created 464 atoms using lattice units in orthogonal box = (0.0000000 -47.843491 0.0000000) to (22.551913 47.843491 5.1737638) create_atoms CPU = 0.001 seconds 464 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.7477712 5.8750672 5.1737638 Created 464 atoms using lattice units in orthogonal box = (0.0000000 -47.843491 0.0000000) to (22.551913 47.843491 5.1737638) create_atoms CPU = 0.001 seconds 464 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 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 32 atoms, new total = 896 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 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) = 5.366 | 5.366 | 5.366 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3459.059 0 -3459.059 -4373.3024 45 0 -3475.2988 0 -3475.2988 -12454.755 Loop time of 0.66179 on 1 procs for 45 steps with 896 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 = -3459.0590300177 -3475.2962441893 -3475.29884167668 Force two-norm initial, final = 7.1757137 0.16193542 Force max component initial, final = 1.3226843 0.019052374 Final line search alpha, max atom move = 1.0000000 0.019052374 Iterations, force evaluations = 45 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65571 | 0.65571 | 0.65571 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0032383 | 0.0032383 | 0.0032383 | 0.0 | 0.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002838 | | | 0.43 Nlocal: 896.000 ave 896 max 896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5437.00 ave 5437 max 5437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59192.0 ave 59192 max 59192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59192 Ave neighs/atom = 66.062500 Neighbor list builds = 0 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 : 45 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.366 | 5.366 | 5.366 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45 0 -3475.2988 0 -3475.2988 -12454.755 11164.592 281 0 -3518.5208 0 -3518.5208 5504.0934 10316.517 Loop time of 2.32084 on 1 procs for 236 steps with 896 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 = -3475.29884167666 -3518.51893739456 -3518.52084646718 Force two-norm initial, final = 120.03624 4.3075366 Force max component initial, final = 104.94753 2.8080167 Final line search alpha, max atom move = 0.00013668307 0.00038380835 Iterations, force evaluations = 236 250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2455 | 2.2455 | 2.2455 | 0.0 | 96.75 Neigh | 0.01276 | 0.01276 | 0.01276 | 0.0 | 0.55 Comm | 0.011195 | 0.011195 | 0.011195 | 0.0 | 0.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.05138 | | | 2.21 Nlocal: 896.000 ave 896 max 896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5982.00 ave 5982 max 5982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64344.0 ave 64344 max 64344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64344 Ave neighs/atom = 71.812500 Neighbor list builds = 4 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 = 6 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) = 5.244 | 5.244 | 5.244 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3518.5208 0 -3518.5208 5504.0934 Loop time of 1.663e-06 on 1 procs for 0 steps with 896 atoms 180.4% 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 | | 1.663e-06 | | |100.00 Nlocal: 896.000 ave 896 max 896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5139.00 ave 5139 max 5139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64328.0 ave 64328 max 64328 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 = 64328 Ave neighs/atom = 71.794643 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) = 5.244 | 5.244 | 5.244 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 -3518.5208 -3518.5208 18.4253 95.686982 5.851479 5504.0934 5504.0934 -356.29369 16650.264 218.31016 2.2588959 680.24165 Loop time of 1.87e-06 on 1 procs for 0 steps with 896 atoms 213.9% 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 | | 1.87e-06 | | |100.00 Nlocal: 896.000 ave 896 max 896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5139.00 ave 5139 max 5139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64328.0 ave 64328 max 64328 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128656.0 ave 128656 max 128656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128656 Ave neighs/atom = 143.58929 Neighbor list builds = 0 Dangerous builds = 0 896 -3518.52084646718 eV 2.25889593769007 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03