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 -42.031411 0.0000000) to (29.720696 42.031411 5.1737091) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.5031358 5.7315561 5.1737091 Created 528 atoms using lattice units in orthogonal box = (0.0000000 -42.031411 0.0000000) to (29.720696 42.031411 5.1737091) create_atoms CPU = 0.001 seconds 528 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.5031358 5.7315561 5.1737091 Created 532 atoms using lattice units in orthogonal box = (0.0000000 -42.031411 0.0000000) to (29.720696 42.031411 5.1737091) create_atoms CPU = 0.001 seconds 532 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 24 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 4 atoms, new total = 1056 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 24 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) = 5.382 | 5.382 | 5.382 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3534.5604 0 -3534.5604 143192.03 469 0 -4282.2042 0 -4282.2042 -63716.091 Loop time of 9.99374 on 1 procs for 469 steps with 1056 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 = -3534.5604123247 -4282.20018503795 -4282.20420099314 Force two-norm initial, final = 1337.5332 0.21507260 Force max component initial, final = 228.78873 0.039794693 Final line search alpha, max atom move = 1.0000000 0.039794693 Iterations, force evaluations = 469 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8654 | 9.8654 | 9.8654 | 0.0 | 98.72 Neigh | 0.026405 | 0.026405 | 0.026405 | 0.0 | 0.26 Comm | 0.056951 | 0.056951 | 0.056951 | 0.0 | 0.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04495 | | | 0.45 Nlocal: 1056.00 ave 1056 max 1056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5962.00 ave 5962 max 5962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71508.0 ave 71508 max 71508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71508 Ave neighs/atom = 67.715909 Neighbor list builds = 7 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 : 469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.384 | 5.384 | 5.384 Mbytes Step Temp E_pair E_mol TotEng Press Volume 469 0 -4282.2042 0 -4282.2042 -63716.091 12926.024 515 0 -4307.507 0 -4307.507 12.475232 12352.88 Loop time of 0.562426 on 1 procs for 46 steps with 1056 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 = -4282.20420099314 -4307.50575047544 -4307.5070384548 Force two-norm initial, final = 1031.0615 2.8799243 Force max component initial, final = 872.09319 1.2559979 Final line search alpha, max atom move = 0.00031178769 0.00039160467 Iterations, force evaluations = 46 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54234 | 0.54234 | 0.54234 | 0.0 | 96.43 Neigh | 0.0040419 | 0.0040419 | 0.0040419 | 0.0 | 0.72 Comm | 0.0026221 | 0.0026221 | 0.0026221 | 0.0 | 0.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01342 | | | 2.39 Nlocal: 1056.00 ave 1056 max 1056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280.00 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73832.0 ave 73832 max 73832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73832 Ave neighs/atom = 69.916667 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 = 9 24 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) = 5.267 | 5.267 | 5.267 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4307.507 0 -4307.507 12.475232 Loop time of 2.198e-06 on 1 procs for 0 steps with 1056 atoms 227.5% 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 | | 2.198e-06 | | |100.00 Nlocal: 1056.00 ave 1056 max 1056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289.00 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73752.0 ave 73752 max 73752 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 = 73752 Ave neighs/atom = 69.840909 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) = 5.267 | 5.267 | 5.267 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 -4307.507 -4307.507 29.258115 85.306147 4.9492748 12.475232 12.475232 160.36825 -90.849856 -32.092698 2.2823583 4386.3645 Loop time of 4.156e-06 on 1 procs for 0 steps with 1056 atoms 216.6% 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 | | 4.156e-06 | | |100.00 Nlocal: 1056.00 ave 1056 max 1056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289.00 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73752.0 ave 73752 max 73752 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 147504.0 ave 147504 max 147504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147504 Ave neighs/atom = 139.68182 Neighbor list builds = 0 Dangerous builds = 0 1056 -4307.5070384548 eV 2.28235834127407 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:11