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 -53.270254 0.0000000) to (26.633298 53.270254 3.6583648) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.5226354 4.5226354 3.6583648 Created 426 atoms using lattice units in orthogonal box = (0.0000000 -53.270254 0.0000000) to (26.633298 53.270254 3.6583648) create_atoms CPU = 0.001 seconds 426 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.5226354 4.5226354 3.6583648 Created 426 atoms using lattice units in orthogonal box = (0.0000000 -53.270254 0.0000000) to (26.633298 53.270254 3.6583648) create_atoms CPU = 0.000 seconds 426 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 30 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 5 atoms, new total = 847 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 30 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) = 5.340 | 5.340 | 5.340 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3339.587 0 -3339.587 15790.589 135 0 -3383.131 0 -3383.131 297.74694 Loop time of 2.09367 on 1 procs for 135 steps with 847 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 = -3339.58696821289 -3383.12806174953 -3383.13097261873 Force two-norm initial, final = 42.360828 0.15726652 Force max component initial, final = 9.4124404 0.056539066 Final line search alpha, max atom move = 1.0000000 0.056539066 Iterations, force evaluations = 135 257 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0687 | 2.0687 | 2.0687 | 0.0 | 98.81 Neigh | 0.0026626 | 0.0026626 | 0.0026626 | 0.0 | 0.13 Comm | 0.012738 | 0.012738 | 0.012738 | 0.0 | 0.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009555 | | | 0.46 Nlocal: 847.000 ave 847 max 847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6663.00 ave 6663 max 6663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 57373.0 ave 57373 max 57373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57373 Ave neighs/atom = 67.736718 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 : 135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.340 | 5.340 | 5.340 Mbytes Step Temp E_pair E_mol TotEng Press Volume 135 0 -3383.131 0 -3383.131 297.74694 10380.702 178 0 -3387.5361 0 -3387.5361 -4596.9852 10391.89 Loop time of 0.377439 on 1 procs for 43 steps with 847 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 = -3383.13097261873 -3387.53478555889 -3387.53612744869 Force two-norm initial, final = 199.94324 4.3618412 Force max component initial, final = 184.36500 2.9472664 Final line search alpha, max atom move = 0.00059733291 0.0017604992 Iterations, force evaluations = 43 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3653 | 0.3653 | 0.3653 | 0.0 | 96.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020142 | 0.0020142 | 0.0020142 | 0.0 | 0.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01012 | | | 2.68 Nlocal: 847.000 ave 847 max 847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6638.00 ave 6638 max 6638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 57740.0 ave 57740 max 57740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57740 Ave neighs/atom = 68.170012 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 = 8 30 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) = 5.222 | 5.222 | 5.222 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3387.5361 0 -3387.5361 -4596.9852 Loop time of 1.953e-06 on 1 procs for 0 steps with 847 atoms 153.6% 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 | | 1.953e-06 | | |100.00 Nlocal: 847.000 ave 847 max 847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6713.00 ave 6713 max 6713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 58404.0 ave 58404 max 58404 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 = 58404 Ave neighs/atom = 68.953955 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) = 5.222 | 5.222 | 5.222 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 -3387.5361 -3387.5361 25.821194 106.54051 3.777491 -4596.9852 -4596.9852 299.73429 -14559.883 469.19314 2.251156 510.08858 Loop time of 2.198e-06 on 1 procs for 0 steps with 847 atoms 182.0% 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 | | 2.198e-06 | | |100.00 Nlocal: 847.000 ave 847 max 847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6713.00 ave 6713 max 6713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 58404.0 ave 58404 max 58404 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116808.0 ave 116808 max 116808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116808 Ave neighs/atom = 137.90791 Neighbor list builds = 0 Dangerous builds = 0 847 -3387.53612744869 eV 2.25115595030218 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03