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 = 3.6583648 3.6583648 3.6583648 Created orthogonal box = (0.0000000 -43.286356 0.0000000) to (53.014742 43.286356 8.9611270) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.0588277 5.5653886 5.9740847 Created 1663 atoms using lattice units in orthogonal box = (0.0000000 -43.286356 0.0000000) to (53.014742 43.286356 8.9611270) create_atoms CPU = 0.003 seconds 1663 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.0588277 5.5653886 5.9740847 Created 1687 atoms using lattice units in orthogonal box = (0.0000000 -43.286356 0.0000000) to (53.014742 43.286356 8.9611270) create_atoms CPU = 0.002 seconds 1687 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 = 15 24 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 0 atoms, new total = 3350 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 = 15 24 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) = 7.294 | 7.294 | 7.294 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13194.161 0 -13194.161 15102.183 1191 0 -13585.264 0 -13585.264 -72214.955 Loop time of 85.525 on 1 procs for 1191 steps with 3350 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13194.1613563942 -13585.2524697689 -13585.2638028729 Force two-norm initial, final = 149.95524 0.32367335 Force max component initial, final = 32.025257 0.033718660 Final line search alpha, max atom move = 0.72007648 0.024280014 Iterations, force evaluations = 1191 2308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.617 | 84.617 | 84.617 | 0.0 | 98.94 Neigh | 0.30772 | 0.30772 | 0.30772 | 0.0 | 0.36 Comm | 0.2423 | 0.2423 | 0.2423 | 0.0 | 0.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3584 | | | 0.42 Nlocal: 3350.00 ave 3350 max 3350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9843.00 ave 9843 max 9843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 231026.0 ave 231026 max 231026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 231026 Ave neighs/atom = 68.962985 Neighbor list builds = 22 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 : 1191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.294 | 7.294 | 7.294 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1191 0 -13585.264 0 -13585.264 -72214.955 41128.257 1255 0 -13720.245 0 -13720.245 -17.907926 39261.316 Loop time of 2.42463 on 1 procs for 64 steps with 3350 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 = -13585.2638028729 -13720.2418686085 -13720.2451700852 Force two-norm initial, final = 3980.9993 9.4129713 Force max component initial, final = 3041.6198 4.7280676 Final line search alpha, max atom move = 0.00012973454 0.00061339367 Iterations, force evaluations = 64 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3313 | 2.3313 | 2.3313 | 0.0 | 96.15 Neigh | 0.051044 | 0.051044 | 0.051044 | 0.0 | 2.11 Comm | 0.0060198 | 0.0060198 | 0.0060198 | 0.0 | 0.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03628 | | | 1.50 Nlocal: 3350.00 ave 3350 max 3350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9731.00 ave 9731 max 9731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 239196.0 ave 239196 max 239196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239196 Ave neighs/atom = 71.401791 Neighbor list builds = 4 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 = 15 23 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) = 7.172 | 7.172 | 7.172 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13720.245 0 -13720.245 -17.907926 Loop time of 2.527e-06 on 1 procs for 0 steps with 3350 atoms 158.3% 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 | | 2.527e-06 | | |100.00 Nlocal: 3350.00 ave 3350 max 3350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9641.00 ave 9641 max 9641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 239068.0 ave 239068 max 239068 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 = 239068 Ave neighs/atom = 71.363582 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) = 7.172 | 7.172 | 7.172 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 -13720.245 -13720.245 51.264354 82.007247 9.3389301 -17.907926 -17.907926 137.07381 10.280008 -201.07759 2.2196223 4875.3458 Loop time of 2.251e-06 on 1 procs for 0 steps with 3350 atoms 311.0% 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 | | 2.251e-06 | | |100.00 Nlocal: 3350.00 ave 3350 max 3350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9641.00 ave 9641 max 9641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 239068.0 ave 239068 max 239068 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 478136.0 ave 478136 max 478136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 478136 Ave neighs/atom = 142.72716 Neighbor list builds = 0 Dangerous builds = 0 3350 -13720.2451700853 eV 2.21962227202205 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:29