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 -73.354419 0.0000000) to (42.349082 73.354419 6.3365406) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.6886826 5.8388665 6.3365406 Created 1610 atoms using lattice units in orthogonal box = (0.0000000 -73.354419 0.0000000) to (42.349082 73.354419 6.3365406) create_atoms CPU = 0.003 seconds 1610 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.6886826 5.8388665 6.3365406 Created 1610 atoms using lattice units in orthogonal box = (0.0000000 -73.354419 0.0000000) to (42.349082 73.354419 6.3365406) create_atoms CPU = 0.003 seconds 1610 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 = 12 41 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 30 atoms, new total = 3190 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 = 12 41 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) = 7.408 | 7.408 | 7.408 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12341.864 0 -12341.864 -468.86633 1163 0 -12547.974 0 -12547.974 -62731.506 Loop time of 78.0521 on 1 procs for 1163 steps with 3190 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 = -12341.8636054564 -12547.9646422996 -12547.9740178592 Force two-norm initial, final = 34.063296 0.48754670 Force max component initial, final = 7.8060812 0.14935349 Final line search alpha, max atom move = 0.78996583 0.11798415 Iterations, force evaluations = 1163 2302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.19 | 77.19 | 77.19 | 0.0 | 98.90 Neigh | 0.19687 | 0.19687 | 0.19687 | 0.0 | 0.25 Comm | 0.33618 | 0.33618 | 0.33618 | 0.0 | 0.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3293 | | | 0.42 Nlocal: 3190.00 ave 3190 max 3190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12460.0 ave 12460 max 12460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214537.0 ave 214537 max 214537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214537 Ave neighs/atom = 67.252978 Neighbor list builds = 18 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 : 1163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.408 | 7.408 | 7.408 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1163 0 -12547.974 0 -12547.974 -62731.506 39368.829 1208 0 -12593.795 0 -12593.795 -5827.5728 37705.358 Loop time of 1.67045 on 1 procs for 45 steps with 3190 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 = -12547.9740178592 -12593.7913647038 -12593.7949120462 Force two-norm initial, final = 2328.0984 129.69388 Force max component initial, final = 2131.2792 94.049069 Final line search alpha, max atom move = 1.7853467e-06 0.00016791020 Iterations, force evaluations = 45 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6258 | 1.6258 | 1.6258 | 0.0 | 97.33 Neigh | 0.011071 | 0.011071 | 0.011071 | 0.0 | 0.66 Comm | 0.0049396 | 0.0049396 | 0.0049396 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02863 | | | 1.71 Nlocal: 3190.00 ave 3190 max 3190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12637.0 ave 12637 max 12637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 222114.0 ave 222114 max 222114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222114 Ave neighs/atom = 69.628213 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 41 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) = 7.290 | 7.290 | 7.290 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12593.795 0 -12593.795 -5827.5728 Loop time of 1.937e-06 on 1 procs for 0 steps with 3190 atoms 154.9% 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 | | 1.937e-06 | | |100.00 Nlocal: 3190.00 ave 3190 max 3190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12628.0 ave 12628 max 12628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 224301.0 ave 224301 max 224301 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 = 224301 Ave neighs/atom = 70.313793 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) = 7.290 | 7.290 | 7.290 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 -12593.795 -12593.795 40.558995 146.70884 6.3366483 -5827.5728 -5827.5728 3626.6956 -25105.816 3996.402 2.189284 6392.6022 Loop time of 1.804e-06 on 1 procs for 0 steps with 3190 atoms 277.2% 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 | | 1.804e-06 | | |100.00 Nlocal: 3190.00 ave 3190 max 3190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12628.0 ave 12628 max 12628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 224301.0 ave 224301 max 224301 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 448602.0 ave 448602 max 448602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 448602 Ave neighs/atom = 140.62759 Neighbor list builds = 0 Dangerous builds = 0 3190 -12593.7949120462 eV 2.18928398986526 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:20