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_TersoffZBL_ByggmastarGranberg_2020_Fe__SM_958863895234_000 # For Simulator : LAMMPS 19 Sep 2019 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.6122691 3.6122691 3.6122691 Created orthogonal box = (0.0000000 -44.681301 0.0000000) to (21.062967 44.681301 5.1085199) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.1949903 6.1327275 5.1085199 Created 408 atoms using lattice units in orthogonal box = (0.0000000 -44.681301 0.0000000) to (21.062967 44.681301 5.1085199) create_atoms CPU = 0.001 seconds 408 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.1949903 6.1327275 5.1085199 Created 412 atoms using lattice units in orthogonal box = (0.0000000 -44.681301 0.0000000) to (21.062967 44.681301 5.1085199) create_atoms CPU = 0.001 seconds 412 atoms in group lower Displacing atoms ... Reading tersoff/zbl potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXhDyVbp/Fe_Byggmastar.tersoff.zbl with DATE: 2018-09-11 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 = 5.46 ghost atom cutoff = 5.46 binsize = 2.73, bins = 8 33 2 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional, copy from (2) attributes: full, newton on pair build: copy stencil: none bin: none (2) pair tersoff/zbl, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 816 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_958863895234_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 = 5.46 ghost atom cutoff = 5.46 binsize = 2.73, bins = 8 33 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair tersoff/zbl, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 4.418 | 4.418 | 4.418 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2283.7411 0 -2283.7411 276778.64 316 0 -3477.6967 0 -3477.6967 1641.3088 Loop time of 22.5506 on 1 procs for 316 steps with 816 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 = -2283.74113755801 -3477.69378854007 -3477.69673624632 Force two-norm initial, final = 2625.4795 0.18821705 Force max component initial, final = 614.49107 0.021980606 Final line search alpha, max atom move = 1.0000000 0.021980606 Iterations, force evaluations = 316 618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.498 | 22.498 | 22.498 | 0.0 | 99.76 Neigh | 0.011999 | 0.011999 | 0.011999 | 0.0 | 0.05 Comm | 0.01901 | 0.01901 | 0.01901 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02202 | | | 0.10 Nlocal: 816.000 ave 816 max 816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423.00 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 46800.0 ave 46800 max 46800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46800 Ave neighs/atom = 57.352941 Neighbor list builds = 3 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 : 316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.418 | 4.418 | 4.418 Mbytes Step Temp E_pair E_mol TotEng Press Volume 316 0 -3477.6967 0 -3477.6967 1641.3088 9615.4683 347 0 -3483.2686 0 -3483.2686 -23.937739 9622.3383 Loop time of 1.27947 on 1 procs for 31 steps with 816 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3477.69673624632 -3483.26606773702 -3483.26856425099 Force two-norm initial, final = 314.63371 2.0957169 Force max component initial, final = 265.95711 0.69438654 Final line search alpha, max atom move = 0.00021936086 0.00015232123 Iterations, force evaluations = 31 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2683 | 1.2683 | 1.2683 | 0.0 | 99.13 Neigh | 0.0038065 | 0.0038065 | 0.0038065 | 0.0 | 0.30 Comm | 0.0010761 | 0.0010761 | 0.0010761 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006259 | | | 0.49 Nlocal: 816.000 ave 816 max 816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429.00 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 46992.0 ave 46992 max 46992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46992 Ave neighs/atom = 57.588235 Neighbor list builds = 1 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 = 5.46 ghost atom cutoff = 5.46 binsize = 2.73, bins = 8 33 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair tersoff/zbl, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) compute centro/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (3) compute pair/local, occasional, half/full from (1) attributes: half, newton on pair build: halffull/newton 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) = 4.047 | 4.047 | 4.047 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3483.2686 0 -3483.2686 -23.937739 Loop time of 2.023e-06 on 1 procs for 0 steps with 816 atoms 0.0% 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 | | 2.023e-06 | | |100.00 Nlocal: 816.000 ave 816 max 816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3435.00 ave 3435 max 3435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 47032.0 ave 47032 max 47032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47032 Ave neighs/atom = 57.637255 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) = 4.047 | 4.047 | 4.047 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 -3483.2686 -3483.2686 20.800966 87.856901 5.2652772 -23.937739 -23.937739 13.809916 33.54419 -119.16732 2.4116904 1631.0481 Loop time of 1.486e-06 on 1 procs for 0 steps with 816 atoms 134.6% 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 | | 1.486e-06 | | |100.00 Nlocal: 816.000 ave 816 max 816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3435.00 ave 3435 max 3435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23516.0 ave 23516 max 23516 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 47032.0 ave 47032 max 47032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47032 Ave neighs/atom = 57.637255 Neighbor list builds = 0 Dangerous builds = 0 816 -3483.26856425099 eV 2.41169038354592 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:24