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 -48.533693 0.0000000) to (29.720696 48.533693 8.9611270) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.4037629 5.5151924 5.9740847 Created 1050 atoms using lattice units in orthogonal box = (0.0000000 -48.533693 0.0000000) to (29.720696 48.533693 8.9611270) create_atoms CPU = 0.002 seconds 1050 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.4037629 5.5151924 5.9740847 Created 1074 atoms using lattice units in orthogonal box = (0.0000000 -48.533693 0.0000000) to (29.720696 48.533693 8.9611270) create_atoms CPU = 0.001 seconds 1074 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 = 9 27 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 13 atoms, new total = 2111 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 = 9 27 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) = 6.332 | 6.332 | 6.332 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8428.64 0 -8428.64 1526.5974 652 0 -8525.8279 0 -8525.8279 -62212.8 Loop time of 29.9185 on 1 procs for 652 steps with 2111 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 = -8428.64000066938 -8525.81989363561 -8525.82788656324 Force two-norm initial, final = 13.273485 0.28770754 Force max component initial, final = 1.3654150 0.055509488 Final line search alpha, max atom move = 1.0000000 0.055509488 Iterations, force evaluations = 652 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.602 | 29.602 | 29.602 | 0.0 | 98.94 Neigh | 0.097374 | 0.097374 | 0.097374 | 0.0 | 0.33 Comm | 0.09439 | 0.09439 | 0.09439 | 0.0 | 0.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1252 | | | 0.42 Nlocal: 2111.00 ave 2111 max 2111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7377.00 ave 7377 max 7377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 143781.0 ave 143781 max 143781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 143781 Ave neighs/atom = 68.110374 Neighbor list builds = 11 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 : 652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.332 | 6.332 | 6.332 Mbytes Step Temp E_pair E_mol TotEng Press Volume 652 0 -8525.8279 0 -8525.8279 -62212.8 25852.047 691 0 -8564.7706 0 -8564.7706 -434.40508 24703.849 Loop time of 0.981018 on 1 procs for 39 steps with 2111 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 = -8525.82788656326 -8564.76908456689 -8564.77060307633 Force two-norm initial, final = 1918.8204 13.115406 Force max component initial, final = 1403.7462 7.7557922 Final line search alpha, max atom move = 0.00043376963 0.0033642271 Iterations, force evaluations = 39 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95418 | 0.95418 | 0.95418 | 0.0 | 97.26 Neigh | 0.0085868 | 0.0085868 | 0.0085868 | 0.0 | 0.88 Comm | 0.0027024 | 0.0027024 | 0.0027024 | 0.0 | 0.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01554 | | | 1.58 Nlocal: 2111.00 ave 2111 max 2111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7663.00 ave 7663 max 7663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 151334.0 ave 151334 max 151334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151334 Ave neighs/atom = 71.688299 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 = 8 27 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) = 6.214 | 6.214 | 6.214 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8564.7706 0 -8564.7706 -434.40508 Loop time of 2.339e-06 on 1 procs for 0 steps with 2111 atoms 213.8% 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 | | 2.339e-06 | | |100.00 Nlocal: 2111.00 ave 2111 max 2111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7691.00 ave 7691 max 7691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 151035.0 ave 151035 max 151035 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 = 151035 Ave neighs/atom = 71.546660 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) = 6.214 | 6.214 | 6.214 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 -8564.7706 -8564.7706 28.924575 98.488356 8.6718701 -434.40508 -434.40508 -385.13985 -431.30739 -486.768 2.2112108 5211.412 Loop time of 2.991e-06 on 1 procs for 0 steps with 2111 atoms 234.0% 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 | | 2.991e-06 | | |100.00 Nlocal: 2111.00 ave 2111 max 2111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7691.00 ave 7691 max 7691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 151035.0 ave 151035 max 151035 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 302070.0 ave 302070 max 302070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 302070 Ave neighs/atom = 143.09332 Neighbor list builds = 0 Dangerous builds = 0 2111 -8564.77060307633 eV 2.21121083326403 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:31