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 -33.784656 0.0000000) to (41.377584 33.784656 6.9940883) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.7288668 4.3437415 4.6627255 Created 838 atoms using lattice units in orthogonal box = (0.0000000 -33.784656 0.0000000) to (41.377584 33.784656 6.9940883) create_atoms CPU = 0.005 seconds 838 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.7288668 4.3437415 4.6627255 Created 844 atoms using lattice units in orthogonal box = (0.0000000 -33.784656 0.0000000) to (41.377584 33.784656 6.9940883) create_atoms CPU = 0.004 seconds 844 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 0 atoms, new total = 1682 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) = 6.291 | 6.291 | 6.291 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6225.4145 0 -6225.4145 107033.5 73 0 -6885.89 0 -6885.89 10418.879 Loop time of 5.05552 on 1 procs for 73 steps with 1682 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 = -6225.41449717726 -6885.8831465968 -6885.89002123815 Force two-norm initial, final = 1238.8305 0.40696263 Force max component initial, final = 295.60599 0.14150314 Final line search alpha, max atom move = 1.0000000 0.14150314 Iterations, force evaluations = 73 130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9978 | 4.9978 | 4.9978 | 0.0 | 98.86 Neigh | 0.013383 | 0.013383 | 0.013383 | 0.0 | 0.26 Comm | 0.019796 | 0.019796 | 0.019796 | 0.0 | 0.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02452 | | | 0.49 Nlocal: 1682.00 ave 1682 max 1682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6627.00 ave 6627 max 6627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 115145.0 ave 115145 max 115145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115145 Ave neighs/atom = 68.457194 Neighbor list builds = 1 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 : 73 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.294 | 6.294 | 6.294 Mbytes Step Temp E_pair E_mol TotEng Press Volume 73 0 -6885.89 0 -6885.89 10418.879 19554.456 81 0 -6886.6328 0 -6886.6328 -18.872417 19673.268 Loop time of 0.449674 on 1 procs for 8 steps with 1682 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 = -6885.89002123815 -6886.63272111473 -6886.63275238012 Force two-norm initial, final = 252.64878 0.87336703 Force max component initial, final = 228.14172 0.31895683 Final line search alpha, max atom move = 0.00092402003 0.00029472250 Iterations, force evaluations = 8 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43976 | 0.43976 | 0.43976 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018967 | 0.0018967 | 0.0018967 | 0.0 | 0.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008019 | | | 1.78 Nlocal: 1682.00 ave 1682 max 1682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7069.00 ave 7069 max 7069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 115105.0 ave 115105 max 115105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115105 Ave neighs/atom = 68.433413 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) = 6.175 | 6.175 | 6.175 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6886.6328 0 -6886.6328 -18.872417 Loop time of 6.455e-06 on 1 procs for 0 steps with 1682 atoms 185.9% 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 | | 6.455e-06 | | |100.00 Nlocal: 1682.00 ave 1682 max 1682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7016.00 ave 7016 max 7016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114858.0 ave 114858 max 114858 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 = 114858 Ave neighs/atom = 68.286564 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) = 6.175 | 6.175 | 6.175 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 -6886.6328 -6886.6328 41.374505 68.025248 6.9899418 -18.872417 -18.872417 -7.9353706 -22.721671 -25.960211 2.2216321 1520.0163 Loop time of 9.883e-06 on 1 procs for 0 steps with 1682 atoms 212.5% 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 | | 9.883e-06 | | |100.00 Nlocal: 1682.00 ave 1682 max 1682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7016.00 ave 7016 max 7016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114858.0 ave 114858 max 114858 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229716.0 ave 229716 max 229716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229716 Ave neighs/atom = 136.57313 Neighbor list builds = 0 Dangerous builds = 0 1682 -6886.63275238012 eV 2.22163207237873 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07