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 -59.441392 0.0000000) to (12.133423 59.441392 8.9611270) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.5151924 5.4037629 5.9740847 Created 528 atoms using lattice units in orthogonal box = (0.0000000 -59.441392 0.0000000) to (12.133423 59.441392 8.9611270) create_atoms CPU = 0.001 seconds 528 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.5151924 5.4037629 5.9740847 Created 530 atoms using lattice units in orthogonal box = (0.0000000 -59.441392 0.0000000) to (12.133423 59.441392 8.9611270) create_atoms CPU = 0.001 seconds 530 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 = 4 33 3 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 = 1058 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 = 4 33 3 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) = 5.417 | 5.417 | 5.417 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3877.8982 0 -3877.8982 89645.652 537 0 -4256.6795 0 -4256.6795 -47712.181 Loop time of 11.6261 on 1 procs for 537 steps with 1058 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 = -3877.89824054841 -4256.67557536482 -4256.67954253347 Force two-norm initial, final = 721.49866 0.28490703 Force max component initial, final = 214.28652 0.099783774 Final line search alpha, max atom move = 1.0000000 0.099783774 Iterations, force evaluations = 537 1063 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.502 | 11.502 | 11.502 | 0.0 | 98.93 Neigh | 0.027864 | 0.027864 | 0.027864 | 0.0 | 0.24 Comm | 0.049201 | 0.049201 | 0.049201 | 0.0 | 0.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04738 | | | 0.41 Nlocal: 1058.00 ave 1058 max 1058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5797.00 ave 5797 max 5797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72194.0 ave 72194 max 72194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72194 Ave neighs/atom = 68.236295 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 : 537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.417 | 5.417 | 5.417 Mbytes Step Temp E_pair E_mol TotEng Press Volume 537 0 -4256.6795 0 -4256.6795 -47712.181 12926.024 619 0 -4287.3923 0 -4287.3923 691.63137 12466.967 Loop time of 1.06144 on 1 procs for 82 steps with 1058 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 = -4256.67954253347 -4287.38948259011 -4287.39226866833 Force two-norm initial, final = 931.65420 11.265518 Force max component initial, final = 766.84530 5.8165843 Final line search alpha, max atom move = 0.00031283954 0.0018196576 Iterations, force evaluations = 82 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0125 | 1.0125 | 1.0125 | 0.0 | 95.39 Neigh | 0.024129 | 0.024129 | 0.024129 | 0.0 | 2.27 Comm | 0.0046673 | 0.0046673 | 0.0046673 | 0.0 | 0.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02013 | | | 1.90 Nlocal: 1058.00 ave 1058 max 1058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5755.00 ave 5755 max 5755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75276.0 ave 75276 max 75276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75276 Ave neighs/atom = 71.149338 Neighbor list builds = 6 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 = 4 31 3 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) = 5.297 | 5.297 | 5.297 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4287.3923 0 -4287.3923 691.63137 Loop time of 2.496e-06 on 1 procs for 0 steps with 1058 atoms 160.3% 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 | | 2.496e-06 | | |100.00 Nlocal: 1058.00 ave 1058 max 1058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5755.00 ave 5755 max 5755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75356.0 ave 75356 max 75356 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 = 75356 Ave neighs/atom = 71.224953 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) = 5.297 | 5.297 | 5.297 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 -4287.3923 -4287.3923 11.851416 112.52605 9.3484044 691.63137 691.63137 730.13717 685.64964 659.1073 2.212983 2277.8443 Loop time of 2.522e-06 on 1 procs for 0 steps with 1058 atoms 237.9% 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 | | 2.522e-06 | | |100.00 Nlocal: 1058.00 ave 1058 max 1058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5755.00 ave 5755 max 5755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75356.0 ave 75356 max 75356 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 150712.0 ave 150712 max 150712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 150712 Ave neighs/atom = 142.44991 Neighbor list builds = 0 Dangerous builds = 0 1058 -4287.39226866833 eV 2.21298299041683 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:13