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 = 2.8553125 2.8553125 2.8553125 Created orthogonal box = (0.0000000 -30.884927 0.0000000) to (10.294976 30.884927 2.8553125) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.9596060 3.9596060 2.8553125 Created 78 atoms using lattice units in orthogonal box = (0.0000000 -30.884927 0.0000000) to (10.294976 30.884927 2.8553125) create_atoms CPU = 0.001 seconds 78 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.9596060 3.9596060 2.8553125 Created 79 atoms using lattice units in orthogonal box = (0.0000000 -30.884927 0.0000000) to (10.294976 30.884927 2.8553125) create_atoms CPU = 0.000 seconds 79 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 = 3 17 1 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 1 atoms, new total = 156 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 = 3 17 1 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) = 5.156 | 5.156 | 5.156 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -447.93604 0 -447.93604 260833.87 69 0 -621.82019 0 -621.82019 8476.817 Loop time of 0.228497 on 1 procs for 69 steps with 156 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 = -447.936037055641 -621.819679861542 -621.820188097353 Force two-norm initial, final = 732.62591 0.072341600 Force max component initial, final = 273.36835 0.0093363648 Final line search alpha, max atom move = 1.0000000 0.0093363648 Iterations, force evaluations = 69 129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22407 | 0.22407 | 0.22407 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0028478 | 0.0028478 | 0.0028478 | 0.0 | 1.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001582 | | | 0.69 Nlocal: 156.000 ave 156 max 156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2652.00 ave 2652 max 2652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 10638.0 ave 10638 max 10638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10638 Ave neighs/atom = 68.192308 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 : 69 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.156 | 5.156 Mbytes Step Temp E_pair E_mol TotEng Press Volume 69 0 -621.82019 0 -621.82019 8476.817 1815.7478 77 0 -621.91611 0 -621.91611 8.2624975 1824.8825 Loop time of 0.0185383 on 1 procs for 8 steps with 156 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 = -621.820188097353 -621.915503179603 -621.91610988615 Force two-norm initial, final = 24.598277 0.25584189 Force max component initial, final = 22.672244 0.15450488 Final line search alpha, max atom move = 0.00077240325 0.00011934007 Iterations, force evaluations = 8 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017487 | 0.017487 | 0.017487 | 0.0 | 94.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00020047 | 0.00020047 | 0.00020047 | 0.0 | 1.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008511 | | | 4.59 Nlocal: 156.000 ave 156 max 156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2634.00 ave 2634 max 2634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 10802.0 ave 10802 max 10802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10802 Ave neighs/atom = 69.243590 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 = 3 18 1 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) = 5.038 | 5.038 | 5.038 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -621.91611 0 -621.91611 8.2624975 Loop time of 2.021e-06 on 1 procs for 0 steps with 156 atoms 148.4% 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 | | 2.021e-06 | | |100.00 Nlocal: 156.000 ave 156 max 156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2652.00 ave 2652 max 2652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 10734.0 ave 10734 max 10734 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 = 10734 Ave neighs/atom = 68.807692 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) = 5.038 | 5.038 | 5.038 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 -621.91611 -621.91611 10.257146 62.238711 2.858563 8.2624975 8.2624975 118.46158 42.129666 -135.80376 2.3453012 71.394127 Loop time of 2.312e-06 on 1 procs for 0 steps with 156 atoms 216.3% 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 | | 2.312e-06 | | |100.00 Nlocal: 156.000 ave 156 max 156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2652.00 ave 2652 max 2652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 10734.0 ave 10734 max 10734 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 21468.0 ave 21468 max 21468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21468 Ave neighs/atom = 137.61538 Neighbor list builds = 0 Dangerous builds = 0 156 -621.91610988615 eV 2.34530121121666 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01