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_BonnyCastinBullens_2013_FeCrW__SM_699257350704_001 # For Simulator : LAMMPS 30 Jul 2021 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 2.8553246 2.8553246 2.8553246 Created orthogonal box = (0.0000000 -34.501018 0.0000000) to (42.254945 34.501018 6.9940883) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.0518441 4.2535502 4.6627255 Created 871 atoms using lattice units in orthogonal box = (0.0000000 -34.501018 0.0000000) to (42.254945 34.501018 6.9940883) create_atoms CPU = 0.004 seconds 871 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.0518441 4.2535502 4.6627255 Created 877 atoms using lattice units in orthogonal box = (0.0000000 -34.501018 0.0000000) to (42.254945 34.501018 6.9940883) create_atoms CPU = 0.005 seconds 877 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 19 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 7 atoms, new total = 1741 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_699257350704_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 = 12 19 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) = 6.303 | 6.303 | 6.303 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2277.1338 0 -2277.1338 479658.02 98 0 -7133.5206 0 -7133.5206 -49.335912 Loop time of 6.88579 on 1 procs for 98 steps with 1741 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 = -2277.13379760654 -7133.51346647523 -7133.52057088853 Force two-norm initial, final = 8406.0448 0.28176502 Force max component initial, final = 1636.8791 0.074407984 Final line search alpha, max atom move = 0.57915274 0.043093588 Iterations, force evaluations = 98 172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7969 | 6.7969 | 6.7969 | 0.0 | 98.71 Neigh | 0.028244 | 0.028244 | 0.028244 | 0.0 | 0.41 Comm | 0.026606 | 0.026606 | 0.026606 | 0.0 | 0.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03404 | | | 0.49 Nlocal: 1741.00 ave 1741 max 1741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6746.00 ave 6746 max 6746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 119178.0 ave 119178 max 119178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119178 Ave neighs/atom = 68.453762 Neighbor list builds = 2 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 : 98 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.303 | 6.303 | 6.303 Mbytes Step Temp E_pair E_mol TotEng Press Volume 98 0 -7133.5206 0 -7133.5206 -49.335912 20392.504 102 0 -7133.6789 0 -7133.6789 -18.708102 20393.176 Loop time of 0.233919 on 1 procs for 4 steps with 1741 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7133.52057088853 -7133.67783848441 -7133.67885543112 Force two-norm initial, final = 76.993722 0.61011159 Force max component initial, final = 60.588494 0.28250439 Final line search alpha, max atom move = 0.00021319489 6.0228491e-05 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22946 | 0.22946 | 0.22946 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00082885 | 0.00082885 | 0.00082885 | 0.0 | 0.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003627 | | | 1.55 Nlocal: 1741.00 ave 1741 max 1741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6737.00 ave 6737 max 6737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 118218.0 ave 118218 max 118218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118218 Ave neighs/atom = 67.902355 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 = 12 19 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) = 6.184 | 6.184 | 6.184 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7133.6789 0 -7133.6789 -18.708102 Loop time of 7.277e-06 on 1 procs for 0 steps with 1741 atoms 178.6% 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 | | 7.277e-06 | | |100.00 Nlocal: 1741.00 ave 1741 max 1741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6740.00 ave 6740 max 6740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 118187.0 ave 118187 max 118187 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 = 118187 Ave neighs/atom = 67.884549 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) = 6.184 | 6.184 | 6.184 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 -7133.6789 -7133.6789 42.154251 69.226528 6.9882902 -18.708102 -18.708102 -15.711485 -18.236448 -22.176373 2.2430968 1571.4443 Loop time of 7.427e-06 on 1 procs for 0 steps with 1741 atoms 269.3% 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 | | 7.427e-06 | | |100.00 Nlocal: 1741.00 ave 1741 max 1741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6740.00 ave 6740 max 6740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 118187.0 ave 118187 max 118187 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 236374.0 ave 236374 max 236374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 236374 Ave neighs/atom = 135.76910 Neighbor list builds = 0 Dangerous builds = 0 1741 -7133.67885543112 eV 2.24309683989427 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:09