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 -72.436351 0.0000000) to (44.355784 72.436351 8.9612217) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.1295805 5.1737638 5.9741478 Created 2358 atoms using lattice units in orthogonal box = (0.0000000 -72.436351 0.0000000) to (44.355784 72.436351 8.9612217) create_atoms CPU = 0.003 seconds 2358 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.1295805 5.1737638 5.9741478 Created 2358 atoms using lattice units in orthogonal box = (0.0000000 -72.436351 0.0000000) to (44.355784 72.436351 8.9612217) create_atoms CPU = 0.003 seconds 2358 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 = 13 40 3 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 37 atoms, new total = 4679 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 = 13 40 3 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) = 12.58 | 12.58 | 12.58 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -18092.541 0 -18092.541 2266.9642 1156 0 -18419.767 0 -18419.767 -63486.716 Loop time of 120.637 on 1 procs for 1156 steps with 4679 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 = -18092.5413966624 -18419.7500403873 -18419.7666482298 Force two-norm initial, final = 63.746339 0.41930368 Force max component initial, final = 10.402067 0.035612351 Final line search alpha, max atom move = 1.0000000 0.035612351 Iterations, force evaluations = 1156 2279 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.52 | 119.52 | 119.52 | 0.0 | 99.08 Neigh | 0.41147 | 0.41147 | 0.41147 | 0.0 | 0.34 Comm | 0.29357 | 0.29357 | 0.29357 | 0.0 | 0.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4095 | | | 0.34 Nlocal: 4679.00 ave 4679 max 4679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13215.0 ave 13215 max 13215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 323328.0 ave 323328 max 323328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323328 Ave neighs/atom = 69.101945 Neighbor list builds = 23 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 : 1156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.58 | 12.58 | 12.58 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1156 0 -18419.767 0 -18419.767 -63486.716 57584.294 1199 0 -18480.27 0 -18480.27 -24394.534 56045.058 Loop time of 2.39886 on 1 procs for 43 steps with 4679 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 = -18419.7666482298 -18480.2645131166 -18480.2698173357 Force two-norm initial, final = 2980.3633 5.7309465 Force max component initial, final = 2964.1582 1.0786947 Final line search alpha, max atom move = 6.5247740e-05 7.0382390e-05 Iterations, force evaluations = 43 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3428 | 2.3428 | 2.3428 | 0.0 | 97.66 Neigh | 0.01793 | 0.01793 | 0.01793 | 0.0 | 0.75 Comm | 0.0050749 | 0.0050749 | 0.0050749 | 0.0 | 0.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03302 | | | 1.38 Nlocal: 4679.00 ave 4679 max 4679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13234.0 ave 13234 max 13234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 331868.0 ave 331868 max 331868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331868 Ave neighs/atom = 70.927121 Neighbor list builds = 1 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 = 12 40 3 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) = 11.96 | 11.96 | 11.96 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -18480.27 0 -18480.27 -24394.534 Loop time of 2.524e-06 on 1 procs for 0 steps with 4679 atoms 198.1% 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 | | 2.524e-06 | | |100.00 Nlocal: 4679.00 ave 4679 max 4679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13206.0 ave 13206 max 13206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 330039.0 ave 330039 max 330039 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 = 330039 Ave neighs/atom = 70.536226 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) = 11.96 | 11.96 | 11.96 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 -18480.27 -18480.27 42.498726 144.8727 9.1027968 -24394.534 -24394.534 29.545899 -73182.696 -30.451935 2.2694964 6312.3208 Loop time of 2.466e-06 on 1 procs for 0 steps with 4679 atoms 243.3% 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 | | 2.466e-06 | | |100.00 Nlocal: 4679.00 ave 4679 max 4679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13206.0 ave 13206 max 13206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 330039.0 ave 330039 max 330039 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 660078.0 ave 660078 max 660078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 660078 Ave neighs/atom = 141.07245 Neighbor list builds = 0 Dangerous builds = 0 4679 -18480.2698173357 eV 2.26949642403554 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:02:03