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 -55.726211 0.0000000) to (27.861276 55.726211 3.6583648) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.8036683 4.8036683 3.6583648 Created 465 atoms using lattice units in orthogonal box = (0.0000000 -55.726211 0.0000000) to (27.861276 55.726211 3.6583648) create_atoms CPU = 0.001 seconds 465 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.8036683 4.8036683 3.6583648 Created 465 atoms using lattice units in orthogonal box = (0.0000000 -55.726211 0.0000000) to (27.861276 55.726211 3.6583648) create_atoms CPU = 0.000 seconds 465 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 31 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 8 atoms, new total = 922 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 = 8 31 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) = 5.357 | 5.357 | 5.357 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3656.4875 0 -3656.4875 4011.2321 319 0 -3683.173 0 -3683.173 -7671.654 Loop time of 5.67797 on 1 procs for 319 steps with 922 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 = -3656.4875248077 -3683.17005928321 -3683.17295637151 Force two-norm initial, final = 19.294259 0.16025720 Force max component initial, final = 5.8434435 0.046455697 Final line search alpha, max atom move = 1.0000000 0.046455697 Iterations, force evaluations = 319 620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6112 | 5.6112 | 5.6112 | 0.0 | 98.82 Neigh | 0.012296 | 0.012296 | 0.012296 | 0.0 | 0.22 Comm | 0.030325 | 0.030325 | 0.030325 | 0.0 | 0.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02414 | | | 0.43 Nlocal: 922.000 ave 922 max 922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6249.00 ave 6249 max 6249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63555.0 ave 63555 max 63555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63555 Ave neighs/atom = 68.931670 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 : 319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.360 | 5.360 | 5.360 Mbytes Step Temp E_pair E_mol TotEng Press Volume 319 0 -3683.173 0 -3683.173 -7671.654 11359.979 369 0 -3694.5836 0 -3694.5836 -10266.801 11352.647 Loop time of 0.512893 on 1 procs for 50 steps with 922 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 = -3683.17295637151 -3694.5808285846 -3694.58358980802 Force two-norm initial, final = 358.21218 5.3577906 Force max component initial, final = 279.11777 3.2963506 Final line search alpha, max atom move = 0.00022972348 0.00075724913 Iterations, force evaluations = 50 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49513 | 0.49513 | 0.49513 | 0.0 | 96.54 Neigh | 0.0029667 | 0.0029667 | 0.0029667 | 0.0 | 0.58 Comm | 0.0025887 | 0.0025887 | 0.0025887 | 0.0 | 0.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01221 | | | 2.38 Nlocal: 922.000 ave 922 max 922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6332.00 ave 6332 max 6332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64172.0 ave 64172 max 64172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64172 Ave neighs/atom = 69.600868 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 31 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) = 5.242 | 5.242 | 5.242 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3694.5836 0 -3694.5836 -10266.801 Loop time of 1.521e-06 on 1 procs for 0 steps with 922 atoms 197.2% 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 | | 1.521e-06 | | |100.00 Nlocal: 922.000 ave 922 max 922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6354.00 ave 6354 max 6354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64248.0 ave 64248 max 64248 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 = 64248 Ave neighs/atom = 69.683297 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) = 5.242 | 5.242 | 5.242 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 -3694.5836 -3694.5836 26.691416 111.45242 3.816243 -10266.801 -10266.801 -338.89653 -29976.224 -485.28361 2.2604608 589.0447 Loop time of 1.911e-06 on 1 procs for 0 steps with 922 atoms 209.3% 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 | | 1.911e-06 | | |100.00 Nlocal: 922.000 ave 922 max 922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6354.00 ave 6354 max 6354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64248.0 ave 64248 max 64248 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128496.0 ave 128496 max 128496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128496 Ave neighs/atom = 139.36659 Neighbor list builds = 0 Dangerous builds = 0 922 -3694.58358980803 eV 2.26046080993767 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07