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 -38.019244 0.0000000) to (26.883665 38.019244 5.1737638) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.9741478 4.9284205 5.1737638 Created 432 atoms using lattice units in orthogonal box = (0.0000000 -38.019244 0.0000000) to (26.883665 38.019244 5.1737638) create_atoms CPU = 0.001 seconds 432 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.9741478 4.9284205 5.1737638 Created 440 atoms using lattice units in orthogonal box = (0.0000000 -38.019244 0.0000000) to (26.883665 38.019244 5.1737638) create_atoms CPU = 0.001 seconds 440 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 = 8 21 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 0 atoms, new total = 872 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 = 8 21 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) = 5.343 | 5.343 | 5.343 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2999.227 0 -2999.227 153175.41 81 0 -3391.9742 0 -3391.9742 2185.4864 Loop time of 1.402 on 1 procs for 81 steps with 872 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 = -2999.22702292484 -3391.97108872648 -3391.97415833093 Force two-norm initial, final = 495.97622 0.17452489 Force max component initial, final = 75.031692 0.015212472 Final line search alpha, max atom move = 1.0000000 0.015212472 Iterations, force evaluations = 81 153 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3839 | 1.3839 | 1.3839 | 0.0 | 98.71 Neigh | 0.0034392 | 0.0034392 | 0.0034392 | 0.0 | 0.25 Comm | 0.0078991 | 0.0078991 | 0.0078991 | 0.0 | 0.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006787 | | | 0.48 Nlocal: 872.000 ave 872 max 872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5584.00 ave 5584 max 5584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59824.0 ave 59824 max 59824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59824 Ave neighs/atom = 68.605505 Neighbor list builds = 1 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 : 81 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.343 | 5.343 | 5.343 Mbytes Step Temp E_pair E_mol TotEng Press Volume 81 0 -3391.9742 0 -3391.9742 2185.4864 10576.173 762 0 -3428.3919 0 -3428.3919 -588.5501 10192.063 Loop time of 8.47979 on 1 procs for 681 steps with 872 atoms 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3391.97415833093 -3428.38949016757 -3428.39194250214 Force two-norm initial, final = 276.53377 9.2020496 Force max component initial, final = 209.82586 6.4697813 Final line search alpha, max atom move = 0.00032360050 0.0020936245 Iterations, force evaluations = 681 855 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2204 | 8.2204 | 8.2204 | 0.0 | 96.94 Neigh | 0.040242 | 0.040242 | 0.040242 | 0.0 | 0.47 Comm | 0.035813 | 0.035813 | 0.035813 | 0.0 | 0.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1833 | | | 2.16 Nlocal: 872.000 ave 872 max 872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4833.00 ave 4833 max 4833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62368.0 ave 62368 max 62368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62368 Ave neighs/atom = 71.522936 Neighbor list builds = 12 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 = 8 18 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) = 5.218 | 5.218 | 5.218 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3428.3919 0 -3428.3919 -588.5501 Loop time of 2.027e-06 on 1 procs for 0 steps with 872 atoms 197.3% 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 | | 2.027e-06 | | |100.00 Nlocal: 872.000 ave 872 max 872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4833.00 ave 4833 max 4833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63160.0 ave 63160 max 63160 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 = 63160 Ave neighs/atom = 72.431193 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) = 5.218 | 5.218 | 5.218 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 -3428.3919 -3428.3919 28.024339 62.956116 5.7768194 -588.5501 -588.5501 -389.40134 -842.05861 -534.19036 2.2620688 2318.9159 Loop time of 2.47e-06 on 1 procs for 0 steps with 872 atoms 161.9% 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 | | 2.47e-06 | | |100.00 Nlocal: 872.000 ave 872 max 872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4833.00 ave 4833 max 4833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63160.0 ave 63160 max 63160 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126320.0 ave 126320 max 126320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126320 Ave neighs/atom = 144.86239 Neighbor list builds = 0 Dangerous builds = 0 872 -3428.39194250214 eV 2.26206877265932 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:10