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_MishinMehlPapaconstantopoulos_2005_Ni__SM_477692857359_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.5200000 3.5200000 3.5200000 Created orthogonal box = (0.0000000 -37.583315 0.0000000) to (21.698737 37.583315 6.0968188) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7101940 5.2748513 6.0968188 Created 456 atoms using lattice units in orthogonal box = (0.0000000 -37.583315 0.0000000) to (21.698737 37.583315 6.0968188) create_atoms CPU = 0.003 seconds 456 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.7101940 5.2748513 6.0968188 Created 458 atoms using lattice units in orthogonal box = (0.0000000 -37.583315 0.0000000) to (21.698737 37.583315 6.0968188) create_atoms CPU = 0.002 seconds 458 atoms in group lower Displacing atoms ... Reading adp potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXqlbWZ9/Ni.adp with DATE: 2011-06-20 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 = 7.168 ghost atom cutoff = 7.168 binsize = 3.584, bins = 7 21 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 0 atoms, new total = 914 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_477692857359_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 = 7.168 ghost atom cutoff = 7.168 binsize = 3.584, bins = 7 21 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) = 7.275 | 7.275 | 7.275 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3979.3662 0 -3979.3662 9151.6136 98 0 -4044.2207 0 -4044.2207 11013.947 Loop time of 3.12522 on 1 procs for 98 steps with 914 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3979.36616284576 -4044.21680034293 -4044.22070473427 Force two-norm initial, final = 30.370749 0.21108727 Force max component initial, final = 4.7227136 0.029219901 Final line search alpha, max atom move = 1.0000000 0.029219901 Iterations, force evaluations = 98 173 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0582 | 3.0582 | 3.0582 | 0.0 | 97.86 Neigh | 0.022973 | 0.022973 | 0.022973 | 0.0 | 0.74 Comm | 0.022795 | 0.022795 | 0.022795 | 0.0 | 0.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02126 | | | 0.68 Nlocal: 914.000 ave 914 max 914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094.00 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63884.0 ave 63884 max 63884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63884 Ave neighs/atom = 69.894967 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 : 98 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.275 | 7.275 | 7.275 Mbytes Step Temp E_pair E_mol TotEng Press Volume 98 0 -4044.2207 0 -4044.2207 11013.947 9944.0393 103 0 -4044.4636 0 -4044.4636 36.712669 10005.5 Loop time of 0.141492 on 1 procs for 5 steps with 914 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4044.22070473427 -4044.46344964995 -4044.46363033965 Force two-norm initial, final = 122.14018 0.92637244 Force max component initial, final = 90.711867 0.71649499 Final line search alpha, max atom move = 0.00035150964 0.00025185490 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13735 | 0.13735 | 0.13735 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00092481 | 0.00092481 | 0.00092481 | 0.0 | 0.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003217 | | | 2.27 Nlocal: 914.000 ave 914 max 914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5109.00 ave 5109 max 5109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64054.0 ave 64054 max 64054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64054 Ave neighs/atom = 70.080963 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 = 7.168 ghost atom cutoff = 7.168 binsize = 3.584, bins = 7 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) = 6.907 | 6.907 | 6.907 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4044.4636 0 -4044.4636 36.712669 Loop time of 6.505e-06 on 1 procs for 0 steps with 914 atoms 184.5% 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 | | 6.505e-06 | | |100.00 Nlocal: 914.000 ave 914 max 914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5105.00 ave 5105 max 5105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63972.0 ave 63972 max 63972 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 = 63972 Ave neighs/atom = 69.991247 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) = 6.907 | 6.907 | 6.907 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 -4044.4636 -4044.4636 21.735968 75.447757 6.101175 36.712669 36.712669 -59.762788 55.086776 114.81402 2.2429041 597.35992 Loop time of 7.177e-06 on 1 procs for 0 steps with 914 atoms 264.7% 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 | | 7.177e-06 | | |100.00 Nlocal: 914.000 ave 914 max 914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5105.00 ave 5105 max 5105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63972.0 ave 63972 max 63972 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127944.0 ave 127944 max 127944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127944 Ave neighs/atom = 139.98249 Neighbor list builds = 0 Dangerous builds = 0 914 -4044.46363033965 eV 2.24290406405868 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03