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_ADP_StarikovSmirnovaPradhan_2021_Fe__SM_906654900816_000 # For Simulator : LAMMPS 30 Jul 2021 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.5225141 3.5225141 3.5225141 Created orthogonal box = (0.0000000 -44.834285 0.0000000) to (31.702627 44.834285 4.9815872) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.8708569 6.0886066 4.9815872 Created 648 atoms using lattice units in orthogonal box = (0.0000000 -44.834285 0.0000000) to (31.702627 44.834285 4.9815872) create_atoms CPU = 0.002 seconds 648 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.8708569 6.0886066 4.9815872 Created 650 atoms using lattice units in orthogonal box = (0.0000000 -44.834285 0.0000000) to (31.702627 44.834285 4.9815872) create_atoms CPU = 0.002 seconds 650 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 = 8.1965966 ghost atom cutoff = 8.1965966 binsize = 4.0982983, bins = 8 22 2 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Deleted 2 atoms, new total = 1296 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_906654900816_000#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 = 8.1965966 ghost atom cutoff = 8.1965966 binsize = 4.0982983, bins = 8 22 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 7.821 | 7.821 | 7.821 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5162.4097 0 -5162.4097 51138.508 351 0 -5589.8045 0 -5589.8045 -2519.0868 Loop time of 11.24 on 1 procs for 351 steps with 1296 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 = -5162.40974149603 -5589.79936400835 -5589.80450788246 Force two-norm initial, final = 371.84579 0.24825087 Force max component initial, final = 85.311587 0.055492472 Final line search alpha, max atom move = 1.0000000 0.055492472 Iterations, force evaluations = 351 677 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.105 | 11.105 | 11.105 | 0.0 | 98.80 Neigh | 0.033953 | 0.033953 | 0.033953 | 0.0 | 0.30 Comm | 0.057175 | 0.057175 | 0.057175 | 0.0 | 0.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04427 | | | 0.39 Nlocal: 1296.00 ave 1296 max 1296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8667.00 ave 8667 max 8667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133420.0 ave 133420 max 133420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133420 Ave neighs/atom = 102.94753 Neighbor list builds = 5 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 : 351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.822 | 7.822 | 7.822 Mbytes Step Temp E_pair E_mol TotEng Press Volume 351 0 -5589.8045 0 -5589.8045 -2519.0868 14161.304 360 0 -5590.6878 0 -5590.6878 -12.762877 14153.554 Loop time of 0.177029 on 1 procs for 9 steps with 1296 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 = -5589.80450788246 -5590.6847151706 -5590.68775809049 Force two-norm initial, final = 161.17002 0.87250222 Force max component initial, final = 137.05700 0.31818320 Final line search alpha, max atom move = 0.00013271063 4.2226293e-05 Iterations, force evaluations = 9 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17303 | 0.17303 | 0.17303 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00068536 | 0.00068536 | 0.00068536 | 0.0 | 0.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003317 | | | 1.87 Nlocal: 1296.00 ave 1296 max 1296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8656.00 ave 8656 max 8656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133470.0 ave 133470 max 133470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133470 Ave neighs/atom = 102.98611 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 = 8.1965966 ghost atom cutoff = 8.1965966 binsize = 4.0982983, bins = 8 22 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) 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) = 7.456 | 7.456 | 7.456 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5590.6878 0 -5590.6878 -12.762877 Loop time of 3.896e-06 on 1 procs for 0 steps with 1296 atoms 179.7% 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 | | 3.896e-06 | | |100.00 Nlocal: 1296.00 ave 1296 max 1296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8689.00 ave 8689 max 8689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133322.0 ave 133322 max 133322 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 = 133322 Ave neighs/atom = 102.87191 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) = 7.456 | 7.456 | 7.456 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 -5590.6878 -5590.6878 31.947265 89.643816 4.9420996 -12.762877 -12.762877 -9.7851535 -36.008264 7.5047871 2.2985082 5070.3479 Loop time of 2.131e-06 on 1 procs for 0 steps with 1296 atoms 281.6% 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 | | 2.131e-06 | | |100.00 Nlocal: 1296.00 ave 1296 max 1296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8689.00 ave 8689 max 8689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133322.0 ave 133322 max 133322 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 266644.0 ave 266644 max 266644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266644 Ave neighs/atom = 205.74383 Neighbor list builds = 0 Dangerous builds = 0 1296 -5590.68775809049 eV 2.29850821566807 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:11