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 -37.341069 0.0000000) to (17.601403 37.341069 4.0380388) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.7055585 4.5853947 4.0380388 Created 230 atoms using lattice units in orthogonal box = (0.0000000 -37.341069 0.0000000) to (17.601403 37.341069 4.0380388) create_atoms CPU = 0.002 seconds 230 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.7055585 4.5853947 4.0380388 Created 230 atoms using lattice units in orthogonal box = (0.0000000 -37.341069 0.0000000) to (17.601403 37.341069 4.0380388) create_atoms CPU = 0.002 seconds 230 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 = 5 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 = 452 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 = 5 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) = 5.233 | 5.233 | 5.233 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1822.6073 0 -1822.6073 20325.32 30 0 -1851.7757 0 -1851.7757 -6067.9417 Loop time of 0.504826 on 1 procs for 30 steps with 452 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 = -1822.6072547578 -1851.77396450131 -1851.77570575964 Force two-norm initial, final = 86.791655 0.17075609 Force max component initial, final = 24.532749 0.039886483 Final line search alpha, max atom move = 1.0000000 0.039886483 Iterations, force evaluations = 30 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49644 | 0.49644 | 0.49644 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0043044 | 0.0043044 | 0.0043044 | 0.0 | 0.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004079 | | | 0.81 Nlocal: 452.000 ave 452 max 452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3959.00 ave 3959 max 3959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30540.0 ave 30540 max 30540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30540 Ave neighs/atom = 67.566372 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 : 30 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.233 | 5.233 | 5.233 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30 0 -1851.7757 0 -1851.7757 -6067.9417 5308.044 32 0 -1851.7985 0 -1851.7985 -1626.8914 5294.3978 Loop time of 0.0391698 on 1 procs for 2 steps with 452 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 = -1851.77570575964 -1851.79684717536 -1851.79854954308 Force two-norm initial, final = 25.064474 0.32494354 Force max component initial, final = 18.912543 0.19341871 Final line search alpha, max atom move = 0.00020034850 3.8751147e-05 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037885 | 0.037885 | 0.037885 | 0.0 | 96.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00031544 | 0.00031544 | 0.00031544 | 0.0 | 0.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009695 | | | 2.48 Nlocal: 452.000 ave 452 max 452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3951.00 ave 3951 max 3951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30876.0 ave 30876 max 30876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30876 Ave neighs/atom = 68.309735 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 = 5 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) = 5.115 | 5.115 | 5.115 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1851.7985 0 -1851.7985 -1626.8914 Loop time of 6.044e-06 on 1 procs for 0 steps with 452 atoms 148.9% 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 | | 6.044e-06 | | |100.00 Nlocal: 452.000 ave 452 max 452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3956.00 ave 3956 max 3956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30912.0 ave 30912 max 30912 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 = 30912 Ave neighs/atom = 68.389381 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) = 5.115 | 5.115 | 5.115 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 -1851.7985 -1851.7985 17.580114 74.682139 4.0325348 -1626.8914 -1626.8914 -58.461058 -4877.1754 54.962183 2.2386102 336.23833 Loop time of 6.345e-06 on 1 procs for 0 steps with 452 atoms 252.2% 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 | | 6.345e-06 | | |100.00 Nlocal: 452.000 ave 452 max 452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3956.00 ave 3956 max 3956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30912.0 ave 30912 max 30912 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 61824.0 ave 61824 max 61824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 61824 Ave neighs/atom = 136.77876 Neighbor list builds = 0 Dangerous builds = 0 452 -1851.79854954308 eV 2.23861024105988 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02