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 -41.393769 0.0000000) to (17.922443 41.393769 6.3365406) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.9741478 5.1737638 6.3365406 Created 396 atoms using lattice units in orthogonal box = (0.0000000 -41.393769 0.0000000) to (17.922443 41.393769 6.3365406) create_atoms CPU = 0.001 seconds 396 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 -41.393769 0.0000000) to (17.922443 41.393769 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 25 atoms, new total = 767 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) = 5.344 | 5.344 | 5.344 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2900.1624 0 -2900.1624 33476.78 711 0 -3019.6875 0 -3019.6875 -63517.624 Loop time of 12.8361 on 1 procs for 711 steps with 767 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 = -2900.16237609598 -3019.68458469224 -3019.68750028225 Force two-norm initial, final = 83.173719 0.17056898 Force max component initial, final = 13.405945 0.043407249 Final line search alpha, max atom move = 1.0000000 0.043407249 Iterations, force evaluations = 711 1385 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.676 | 12.676 | 12.676 | 0.0 | 98.76 Neigh | 0.03987 | 0.03987 | 0.03987 | 0.0 | 0.31 Comm | 0.067776 | 0.067776 | 0.067776 | 0.0 | 0.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.05206 | | | 0.41 Nlocal: 767.000 ave 767 max 767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4636.00 ave 4636 max 4636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52349.0 ave 52349 max 52349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52349 Ave neighs/atom = 68.251630 Neighbor list builds = 13 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 : 711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.344 | 5.344 | 5.344 Mbytes Step Temp E_pair E_mol TotEng Press Volume 711 0 -3019.6875 0 -3019.6875 -63517.624 9401.8735 739 0 -3026.9135 0 -3026.9135 -11695.999 9063.7338 Loop time of 0.288028 on 1 procs for 28 steps with 767 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 = -3019.68750028225 -3026.91072537661 -3026.91349457294 Force two-norm initial, final = 512.04254 6.3267527 Force max component initial, final = 427.93600 4.7356107 Final line search alpha, max atom move = 0.0012338540 0.0058430524 Iterations, force evaluations = 28 29 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28065 | 0.28065 | 0.28065 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011616 | 0.0011616 | 0.0011616 | 0.0 | 0.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00622 | | | 2.16 Nlocal: 767.000 ave 767 max 767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4632.00 ave 4632 max 4632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52267.0 ave 52267 max 52267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52267 Ave neighs/atom = 68.144720 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) = 5.226 | 5.226 | 5.226 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3026.9135 0 -3026.9135 -11695.999 Loop time of 2.056e-06 on 1 procs for 0 steps with 767 atoms 194.6% 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 | | 2.056e-06 | | |100.00 Nlocal: 767.000 ave 767 max 767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4753.00 ave 4753 max 4753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54414.0 ave 54414 max 54414 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 = 54414 Ave neighs/atom = 70.943937 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) = 5.226 | 5.226 | 5.226 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 -3026.9135 -3026.9135 17.428411 82.787537 6.2818041 -11695.999 -11695.999 814.02882 -35312.962 -589.06422 2.2369851 2732.7984 Loop time of 2.16e-06 on 1 procs for 0 steps with 767 atoms 231.5% 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 | | 2.16e-06 | | |100.00 Nlocal: 767.000 ave 767 max 767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4753.00 ave 4753 max 4753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54414.0 ave 54414 max 54414 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 108828.0 ave 108828 max 108828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108828 Ave neighs/atom = 141.88787 Neighbor list builds = 0 Dangerous builds = 0 767 -3026.91349457294 eV 2.23698511399254 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:13