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 -46.854082 0.0000000) to (33.128252 46.854082 5.1737638) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.6560431 6.2848129 5.1737638 Created 660 atoms using lattice units in orthogonal box = (0.0000000 -46.854082 0.0000000) to (33.128252 46.854082 5.1737638) create_atoms CPU = 0.002 seconds 660 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.6560431 6.2848129 5.1737638 Created 660 atoms using lattice units in orthogonal box = (0.0000000 -46.854082 0.0000000) to (33.128252 46.854082 5.1737638) create_atoms CPU = 0.001 seconds 660 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 26 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 28 atoms, new total = 1292 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 26 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) = 5.443 | 5.443 | 5.443 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4989.4686 0 -4989.4686 -3094.6417 728 0 -5112.6536 0 -5112.6536 -87873.891 Loop time of 19.1751 on 1 procs for 728 steps with 1292 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 = -4989.46858834006 -5112.64861822225 -5112.65362870685 Force two-norm initial, final = 15.328055 0.29096514 Force max component initial, final = 4.5803969 0.049620375 Final line search alpha, max atom move = 1.0000000 0.049620375 Iterations, force evaluations = 728 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.954 | 18.954 | 18.954 | 0.0 | 98.85 Neigh | 0.064038 | 0.064038 | 0.064038 | 0.0 | 0.33 Comm | 0.086645 | 0.086645 | 0.086645 | 0.0 | 0.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0705 | | | 0.37 Nlocal: 1292.00 ave 1292 max 1292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6833.00 ave 6833 max 6833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86378.0 ave 86378 max 86378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86378 Ave neighs/atom = 66.856037 Neighbor list builds = 15 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 : 728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.445 | 5.445 | 5.445 Mbytes Step Temp E_pair E_mol TotEng Press Volume 728 0 -5112.6536 0 -5112.6536 -87873.891 16061.368 777 0 -5149.6306 0 -5149.6306 -5287.0392 15119.988 Loop time of 0.764902 on 1 procs for 49 steps with 1292 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 = -5112.65362870685 -5149.62926085929 -5149.63055022177 Force two-norm initial, final = 1425.6557 9.6793266 Force max component initial, final = 1217.7405 8.4061887 Final line search alpha, max atom move = 0.0016298468 0.013700799 Iterations, force evaluations = 49 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74811 | 0.74811 | 0.74811 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0027301 | 0.0027301 | 0.0027301 | 0.0 | 0.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01406 | | | 1.84 Nlocal: 1292.00 ave 1292 max 1292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6835.00 ave 6835 max 6835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86396.0 ave 86396 max 86396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86396 Ave neighs/atom = 66.869969 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 = 9 26 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) = 5.326 | 5.326 | 5.326 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5149.6306 0 -5149.6306 -5287.0392 Loop time of 1.953e-06 on 1 procs for 0 steps with 1292 atoms 204.8% 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 | | 1.953e-06 | | |100.00 Nlocal: 1292.00 ave 1292 max 1292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7079.00 ave 7079 max 7079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90224.0 ave 90224 max 90224 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 = 90224 Ave neighs/atom = 69.832817 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) = 5.326 | 5.326 | 5.326 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 -5149.6306 -5149.6306 32.702768 93.708164 4.9338904 -5287.0392 -5287.0392 433.68774 -17144.261 849.45613 2.2239537 3528.5729 Loop time of 2.23e-06 on 1 procs for 0 steps with 1292 atoms 224.2% 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 | | 2.23e-06 | | |100.00 Nlocal: 1292.00 ave 1292 max 1292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7079.00 ave 7079 max 7079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90224.0 ave 90224 max 90224 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 180448.0 ave 180448 max 180448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180448 Ave neighs/atom = 139.66563 Neighbor list builds = 0 Dangerous builds = 0 1292 -5149.63055022177 eV 2.22395366707068 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:20