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 -41.390110 0.0000000) to (17.922443 41.390110 6.3365406) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.9741478 5.1737638 6.3365406 Created 384 atoms using lattice units in orthogonal box = (0.0000000 -41.390110 0.0000000) to (17.922443 41.390110 6.3365406) create_atoms CPU = 0.001 seconds 384 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.9741478 5.1737638 6.3365406 Created 396 atoms using lattice units in orthogonal box = (0.0000000 -41.390110 0.0000000) to (17.922443 41.390110 6.3365406) create_atoms CPU = 0.001 seconds 396 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 = 5 23 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 4 atoms, new total = 776 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 = 5 23 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) = 5.338 | 5.338 | 5.338 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2661.0739 0 -2661.0739 159040.27 469 0 -3057.2873 0 -3057.2873 -50328.531 Loop time of 8.08678 on 1 procs for 469 steps with 776 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 = -2661.07388026554 -3057.28492353793 -3057.28726802235 Force two-norm initial, final = 395.56842 0.16651821 Force max component initial, final = 53.796540 0.037648179 Final line search alpha, max atom move = 1.0000000 0.037648179 Iterations, force evaluations = 469 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9788 | 7.9788 | 7.9788 | 0.0 | 98.67 Neigh | 0.028101 | 0.028101 | 0.028101 | 0.0 | 0.35 Comm | 0.043403 | 0.043403 | 0.043403 | 0.0 | 0.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03645 | | | 0.45 Nlocal: 776.000 ave 776 max 776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4646.00 ave 4646 max 4646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53566.0 ave 53566 max 53566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 53566 Ave neighs/atom = 69.028351 Neighbor list builds = 9 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 : 469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.338 | 5.338 | 5.338 Mbytes Step Temp E_pair E_mol TotEng Press Volume 469 0 -3057.2873 0 -3057.2873 -50328.531 9401.0426 500 0 -3063.7147 0 -3063.7147 132.85419 9077.1625 Loop time of 0.324581 on 1 procs for 31 steps with 776 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 = -3057.28726802235 -3063.71418335835 -3063.71468849756 Force two-norm initial, final = 528.87694 2.3431249 Force max component initial, final = 401.53959 1.4422186 Final line search alpha, max atom move = 0.00026704784 0.00038514135 Iterations, force evaluations = 31 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31699 | 0.31699 | 0.31699 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012735 | 0.0012735 | 0.0012735 | 0.0 | 0.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00632 | | | 1.95 Nlocal: 776.000 ave 776 max 776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4657.00 ave 4657 max 4657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53430.0 ave 53430 max 53430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 53430 Ave neighs/atom = 68.853093 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 = 5 23 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) = 5.220 | 5.220 | 5.220 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3063.7147 0 -3063.7147 132.85419 Loop time of 2.229e-06 on 1 procs for 0 steps with 776 atoms 179.5% 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 | | 2.229e-06 | | |100.00 Nlocal: 776.000 ave 776 max 776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4748.00 ave 4748 max 4748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 55498.0 ave 55498 max 55498 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 = 55498 Ave neighs/atom = 71.518041 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) = 5.220 | 5.220 | 5.220 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 -3063.7147 -3063.7147 17.487177 82.095285 6.32284 132.85419 132.85419 -17.145237 161.69753 254.01028 2.2398059 2781.8873 Loop time of 2.388e-06 on 1 procs for 0 steps with 776 atoms 167.5% 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 | | 2.388e-06 | | |100.00 Nlocal: 776.000 ave 776 max 776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4748.00 ave 4748 max 4748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 55498.0 ave 55498 max 55498 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 110996.0 ave 110996 max 110996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110996 Ave neighs/atom = 143.03608 Neighbor list builds = 0 Dangerous builds = 0 776 -3063.71468849756 eV 2.23980590141136 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:08