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 -42.257801 0.0000000) to (34.501018 42.257801 6.9940883) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.2535502 4.0518441 4.6627255 Created 878 atoms using lattice units in orthogonal box = (0.0000000 -42.257801 0.0000000) to (34.501018 42.257801 6.9940883) create_atoms CPU = 0.001 seconds 878 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.2535502 4.0518441 4.6627255 Created 878 atoms using lattice units in orthogonal box = (0.0000000 -42.257801 0.0000000) to (34.501018 42.257801 6.9940883) create_atoms CPU = 0.001 seconds 878 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 = 10 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 24 atoms, new total = 1732 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 = 10 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) = 6.315 | 6.315 | 6.315 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7000.2021 0 -7000.2021 15101.635 93 0 -7101.7089 0 -7101.7089 -9870.2314 Loop time of 3.09349 on 1 procs for 93 steps with 1732 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 = -7000.20205081902 -7101.70268144686 -7101.70892771225 Force two-norm initial, final = 215.39111 0.25577610 Force max component initial, final = 62.325708 0.037942753 Final line search alpha, max atom move = 1.0000000 0.037942753 Iterations, force evaluations = 93 178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0666 | 3.0666 | 3.0666 | 0.0 | 99.13 Neigh | 0.00579 | 0.00579 | 0.00579 | 0.0 | 0.19 Comm | 0.0093336 | 0.0093336 | 0.0093336 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01182 | | | 0.38 Nlocal: 1732.00 ave 1732 max 1732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926.00 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 117790.0 ave 117790 max 117790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117790 Ave neighs/atom = 68.008083 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 : 93 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.315 | 6.315 | 6.315 Mbytes Step Temp E_pair E_mol TotEng Press Volume 93 0 -7101.7089 0 -7101.7089 -9870.2314 20393.882 97 0 -7102.003 0 -7102.003 -1662.0491 20295.854 Loop time of 0.122872 on 1 procs for 4 steps with 1732 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 = -7101.70892771225 -7102.00294797955 -7102.00295845844 Force two-norm initial, final = 172.36798 0.51258186 Force max component initial, final = 128.18264 0.27733136 Final line search alpha, max atom move = 0.0046954320 0.0013021905 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12071 | 0.12071 | 0.12071 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0003336 | 0.0003336 | 0.0003336 | 0.0 | 0.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001826 | | | 1.49 Nlocal: 1732.00 ave 1732 max 1732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6938.00 ave 6938 max 6938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 117534.0 ave 117534 max 117534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117534 Ave neighs/atom = 67.860277 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 = 10 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) = 6.197 | 6.197 | 6.197 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7102.003 0 -7102.003 -1662.0491 Loop time of 1.934e-06 on 1 procs for 0 steps with 1732 atoms 206.8% 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 | | 1.934e-06 | | |100.00 Nlocal: 1732.00 ave 1732 max 1732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6938.00 ave 6938 max 6938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 117670.0 ave 117670 max 117670 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 = 117670 Ave neighs/atom = 67.938799 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) = 6.197 | 6.197 | 6.197 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 -7102.003 -7102.003 34.423409 84.515601 6.976162 -1662.0491 -1662.0491 -21.843588 -4985.6083 21.304634 2.2500525 1134.9896 Loop time of 1.948e-06 on 1 procs for 0 steps with 1732 atoms 205.3% 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 | | 1.948e-06 | | |100.00 Nlocal: 1732.00 ave 1732 max 1732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6938.00 ave 6938 max 6938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 117670.0 ave 117670 max 117670 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 235340.0 ave 235340 max 235340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 235340 Ave neighs/atom = 135.87760 Neighbor list builds = 0 Dangerous builds = 0 1732 -7102.00295845844 eV 2.25005249344461 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04