LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) 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 7 Aug 2019 # Lattice spacing in x,y,z = 3.52 3.52 3.52 Created orthogonal box = (0 -42.5358 0) to (52.0912 42.5358 8.6222) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.99505 5.24371 5.74814 Created 1756 atoms create_atoms CPU = 0.000841141 secs 1756 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.99505 5.24371 5.74814 Created 1756 atoms create_atoms CPU = 0.000684977 secs 1756 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXX79XMwx/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 = 15 24 3 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/newton bin: standard Deleted 56 atoms, new total = 3456 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) 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 = 15 24 3 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/newton bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 8.69 | 8.69 | 8.69 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -15218.102 0 -15218.102 1877.5648 55 0 -15320.5 0 -15320.5 -15239.295 Loop time of 1.40913 on 1 procs for 55 steps with 3456 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 = -15218.1020505 -15320.4868239 -15320.4998163 Force two-norm initial, final = 38.8045 0.359972 Force max component initial, final = 4.42817 0.0176603 Final line search alpha, max atom move = 1 0.0176603 Iterations, force evaluations = 55 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.389 | 1.389 | 1.389 | 0.0 | 98.57 Neigh | 0.0067239 | 0.0067239 | 0.0067239 | 0.0 | 0.48 Comm | 0.0062833 | 0.0062833 | 0.0062833 | 0.0 | 0.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007089 | | | 0.50 Nlocal: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10147 ave 10147 max 10147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 239718 ave 239718 max 239718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239718 Ave neighs/atom = 69.3628 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.693 | 8.693 | 8.693 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55 0 -15320.5 0 -15320.5 -15239.295 38209.208 60 0 -15321.597 0 -15321.597 -3597.2607 37953.955 Loop time of 0.121217 on 1 procs for 5 steps with 3456 atoms 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -15320.4998163 -15321.5942996 -15321.5967289 Force two-norm initial, final = 455.007 0.562906 Force max component initial, final = 346.749 0.0435802 Final line search alpha, max atom move = 7.85357e-05 3.4226e-06 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11863 | 0.11863 | 0.11863 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00049496 | 0.00049496 | 0.00049496 | 0.0 | 0.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002093 | | | 1.73 Nlocal: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10256 ave 10256 max 10256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 239842 ave 239842 max 239842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239842 Ave neighs/atom = 69.3987 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 = 15 24 3 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/newton 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) = 8.325 | 8.325 | 8.325 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -15321.597 0 -15321.597 -3597.2607 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3456 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 | | 9.537e-07 | | |100.00 Nlocal: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10276 ave 10276 max 10276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 240123 ave 240123 max 240123 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240123 Ave neighs/atom = 69.48 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) = 8.325 | 8.325 | 8.325 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 -15321.597 -15321.597 51.87879 85.071683 8.5996777 -3597.2607 -3597.2607 0.35431078 -10790.477 -1.6599758 2.2104405 1565.0084 Loop time of 1.19209e-06 on 1 procs for 0 steps with 3456 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 | | 1.192e-06 | | |100.00 Nlocal: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10276 ave 10276 max 10276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 240123 ave 240123 max 240123 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 480246 ave 480246 max 480246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 480246 Ave neighs/atom = 138.96 Neighbor list builds = 0 Dangerous builds = 0 3456 -15321.5967289147 eV 2.21044048516938 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01