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 -54.625576 0.0000000) to (31.538091 54.625576 4.9455673) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.6531610 4.1790058 4.9455673 Created 732 atoms using lattice units in orthogonal box = (0.0000000 -54.625576 0.0000000) to (31.538091 54.625576 4.9455673) create_atoms CPU = 0.005 seconds 732 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.6531610 4.1790058 4.9455673 Created 734 atoms using lattice units in orthogonal box = (0.0000000 -54.625576 0.0000000) to (31.538091 54.625576 4.9455673) create_atoms CPU = 0.004 seconds 734 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 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 0 atoms, new total = 1466 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 = 9 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) = 6.253 | 6.253 | 6.253 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5771.4886 0 -5771.4886 52823.443 35 0 -6026.3457 0 -6026.3457 3213.24 Loop time of 2.41383 on 1 procs for 35 steps with 1466 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5771.48864095945 -6026.3407084647 -6026.34567245557 Force two-norm initial, final = 628.10259 0.20286181 Force max component initial, final = 227.37861 0.031855082 Final line search alpha, max atom move = 0.82878455 0.026401000 Iterations, force evaluations = 35 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3888 | 2.3888 | 2.3888 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012935 | 0.012935 | 0.012935 | 0.0 | 0.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01214 | | | 0.50 Nlocal: 1466.00 ave 1466 max 1466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7818.00 ave 7818 max 7818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99992.0 ave 99992 max 99992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99992 Ave neighs/atom = 68.207367 Neighbor list builds = 0 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 : 35 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.259 | 6.259 | 6.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35 0 -6026.3457 0 -6026.3457 3213.24 17040.312 38 0 -6026.4039 0 -6026.4039 27.182311 17071.662 Loop time of 0.232658 on 1 procs for 3 steps with 1466 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6026.34567245557 -6026.40330976368 -6026.40386885428 Force two-norm initial, final = 68.087455 1.6071161 Force max component initial, final = 60.743186 1.2740082 Final line search alpha, max atom move = 0.00015588322 0.00019859650 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22819 | 0.22819 | 0.22819 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010825 | 0.0010825 | 0.0010825 | 0.0 | 0.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003387 | | | 1.46 Nlocal: 1466.00 ave 1466 max 1466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8072.00 ave 8072 max 8072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 100700.0 ave 100700 max 100700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 100700 Ave neighs/atom = 68.690314 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 = 9 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) = 6.140 | 6.140 | 6.140 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6026.4039 0 -6026.4039 27.182311 Loop time of 6.766e-06 on 1 procs for 0 steps with 1466 atoms 177.4% 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 | | 6.766e-06 | | |100.00 Nlocal: 1466.00 ave 1466 max 1466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8088.00 ave 8088 max 8088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 100626.0 ave 100626 max 100626 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 = 100626 Ave neighs/atom = 68.639836 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) = 6.140 | 6.140 | 6.140 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 -6026.4039 -6026.4039 31.544094 109.45699 4.9444076 27.182311 27.182311 -79.417152 41.426375 119.53771 2.2693669 486.92236 Loop time of 7.207e-06 on 1 procs for 0 steps with 1466 atoms 277.5% 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 | | 7.207e-06 | | |100.00 Nlocal: 1466.00 ave 1466 max 1466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8088.00 ave 8088 max 8088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 100626.0 ave 100626 max 100626 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 201252.0 ave 201252 max 201252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 201252 Ave neighs/atom = 137.27967 Neighbor list builds = 0 Dangerous builds = 0 1466 -6026.40386885428 eV 2.26936687320578 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04