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_BonnyPasianotTerentyev_2011_FeCr__SM_237089298463_001 # For Simulator : LAMMPS 30 Jul 2021 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.6583648 3.6583648 3.6583648 Created orthogonal box = (0.0000000 -38.022500 0.0000000) to (26.883381 38.022500 5.1737091) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.9740847 4.9283684 5.1737091 Created 440 atoms using lattice units in orthogonal box = (0.0000000 -38.022500 0.0000000) to (26.883381 38.022500 5.1737091) create_atoms CPU = 0.001 seconds 440 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.9740847 4.9283684 5.1737091 Created 440 atoms using lattice units in orthogonal box = (0.0000000 -38.022500 0.0000000) to (26.883381 38.022500 5.1737091) create_atoms CPU = 0.001 seconds 440 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 = 8 21 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 32 atoms, new total = 848 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_237089298463_001#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 = 8 21 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) = 5.345 | 5.345 | 5.345 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3363.2775 0 -3363.2775 -5248.5198 271 0 -3409.1822 0 -3409.1822 -61992.552 Loop time of 8.62951 on 1 procs for 271 steps with 848 atoms 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3363.27747649463 -3409.1790352662 -3409.18223888778 Force two-norm initial, final = 5.6255471 0.18936134 Force max component initial, final = 0.77983269 0.021976464 Final line search alpha, max atom move = 1.0000000 0.021976464 Iterations, force evaluations = 271 512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5241 | 8.5241 | 8.5241 | 0.0 | 98.78 Neigh | 0.031235 | 0.031235 | 0.031235 | 0.0 | 0.36 Comm | 0.042858 | 0.042858 | 0.042858 | 0.0 | 0.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03136 | | | 0.36 Nlocal: 848.000 ave 848 max 848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5144.00 ave 5144 max 5144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 57548.0 ave 57548 max 57548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57548 Ave neighs/atom = 67.863208 Neighbor list builds = 4 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 : 271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.345 | 5.345 | 5.345 Mbytes Step Temp E_pair E_mol TotEng Press Volume 271 0 -3409.1822 0 -3409.1822 -61992.552 10576.855 301 0 -3422.253 0 -3422.253 1522.1421 10047 Loop time of 0.648054 on 1 procs for 30 steps with 848 atoms 69.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3409.18223888778 -3422.25045220088 -3422.25297601234 Force two-norm initial, final = 678.33504 5.6405348 Force max component initial, final = 482.75180 3.8518494 Final line search alpha, max atom move = 0.00028532057 0.0010990119 Iterations, force evaluations = 30 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63605 | 0.63605 | 0.63605 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0019963 | 0.0019963 | 0.0019963 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01001 | | | 1.54 Nlocal: 848.000 ave 848 max 848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5122.00 ave 5122 max 5122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 57376.0 ave 57376 max 57376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57376 Ave neighs/atom = 67.660377 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 = 8 21 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 -3422.253 0 -3422.253 1522.1421 Loop time of 3.298e-06 on 1 procs for 0 steps with 848 atoms 212.2% 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 | | 3.298e-06 | | |100.00 Nlocal: 848.000 ave 848 max 848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5300.00 ave 5300 max 5300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60266.0 ave 60266 max 60266 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 = 60266 Ave neighs/atom = 71.068396 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 -3422.253 -3422.253 26.300133 76.045001 5.0235159 1522.1421 1522.1421 -600.92091 4905.9368 261.41043 2.2753421 2198.3923 Loop time of 3.68e-06 on 1 procs for 0 steps with 848 atoms 190.2% 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 | | 3.68e-06 | | |100.00 Nlocal: 848.000 ave 848 max 848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5300.00 ave 5300 max 5300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60266.0 ave 60266 max 60266 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120532.0 ave 120532 max 120532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120532 Ave neighs/atom = 142.13679 Neighbor list builds = 0 Dangerous builds = 0 848 -3422.25297601234 eV 2.2753420725738 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:10