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 -36.568852 0.0000000) to (25.856064 36.568852 4.0380388) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.4144499 4.9051946 4.0380388 Created 330 atoms using lattice units in orthogonal box = (0.0000000 -36.568852 0.0000000) to (25.856064 36.568852 4.0380388) create_atoms CPU = 0.003 seconds 330 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.4144499 4.9051946 4.0380388 Created 330 atoms using lattice units in orthogonal box = (0.0000000 -36.568852 0.0000000) to (25.856064 36.568852 4.0380388) create_atoms CPU = 0.002 seconds 330 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 21 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 = 652 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 21 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) = 5.281 | 5.281 | 5.281 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2624.307 0 -2624.307 25352.402 34 0 -2672.1689 0 -2672.1689 -1144.0761 Loop time of 0.827125 on 1 procs for 34 steps with 652 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 = -2624.30698242703 -2672.16647784734 -2672.1689440267 Force two-norm initial, final = 93.828378 0.18406151 Force max component initial, final = 24.565968 0.024875213 Final line search alpha, max atom move = 1.0000000 0.024875213 Iterations, force evaluations = 34 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81044 | 0.81044 | 0.81044 | 0.0 | 97.98 Neigh | 0.0048067 | 0.0048067 | 0.0048067 | 0.0 | 0.58 Comm | 0.0061858 | 0.0061858 | 0.0061858 | 0.0 | 0.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005694 | | | 0.69 Nlocal: 652.000 ave 652 max 652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4831.00 ave 4831 max 4831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44456.0 ave 44456 max 44456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44456 Ave neighs/atom = 68.184049 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 : 34 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.281 | 5.281 | 5.281 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34 0 -2672.1689 0 -2672.1689 -1144.0761 7636.1458 36 0 -2672.1752 0 -2672.1752 739.71752 7627.7737 Loop time of 0.0700903 on 1 procs for 2 steps with 652 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 = -2672.1689440267 -2672.17512692793 -2672.17517652132 Force two-norm initial, final = 15.651177 0.19016568 Force max component initial, final = 12.352708 0.035125791 Final line search alpha, max atom move = 0.0015749778 5.5322342e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.068164 | 0.068164 | 0.068164 | 0.0 | 97.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00045945 | 0.00045945 | 0.00045945 | 0.0 | 0.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001467 | | | 2.09 Nlocal: 652.000 ave 652 max 652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4831.00 ave 4831 max 4831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44470.0 ave 44470 max 44470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44470 Ave neighs/atom = 68.205521 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 21 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) = 5.163 | 5.163 | 5.163 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2672.1752 0 -2672.1752 739.71752 Loop time of 6.034e-06 on 1 procs for 0 steps with 652 atoms 165.7% 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 | | 6.034e-06 | | |100.00 Nlocal: 652.000 ave 652 max 652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4831.00 ave 4831 max 4831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44500.0 ave 44500 max 44500 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 = 44500 Ave neighs/atom = 68.251534 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) = 5.163 | 5.163 | 5.163 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 -2672.1752 -2672.1752 25.845731 73.137703 4.0352242 739.71752 739.71752 -7.3750518 2221.9636 4.5640547 2.23044 437.89597 Loop time of 6.736e-06 on 1 procs for 0 steps with 652 atoms 252.4% 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 | | 6.736e-06 | | |100.00 Nlocal: 652.000 ave 652 max 652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4831.00 ave 4831 max 4831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44500.0 ave 44500 max 44500 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 89000.0 ave 89000 max 89000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89000 Ave neighs/atom = 136.50307 Neighbor list builds = 0 Dangerous builds = 0 652 -2672.17517652132 eV 2.2304399644618 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02