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_MEAM_KoGrabowskiNeugebauer_2015_NiTi__SM_770142935022_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 3.52139 3.52139 3.52139 Created orthogonal box = (0 -35.9148 0) to (31.1001 35.9148 6.09923) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.58207 5.52481 6.09923 Created 628 atoms create_atoms CPU = 0.000471115 secs 628 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.58207 5.52481 6.09923 Created 627 atoms create_atoms CPU = 0.00027895 secs 627 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 ghost atom cutoff = 7 binsize = 3.5, bins = 9 21 2 3 neighbor lists, perpetual/occasional/extra = 2 1 0 (1) command delete_atoms, occasional, copy from (2) attributes: full, newton on pair build: copy stencil: none bin: none (2) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) pair meam/c, perpetual, half/full from (2) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Deleted 23 atoms, new total = 1232 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 ghost atom cutoff = 7 binsize = 3.5, bins = 9 21 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 13.91 | 13.91 | 13.91 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5405.8806 0 -5405.8806 6970.1846 54 0 -5446.326 0 -5446.326 -9038.5246 Loop time of 2.81412 on 1 procs for 54 steps with 1232 atoms 100.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5405.88064974 -5446.32080345 -5446.32604974 Force two-norm initial, final = 55.3733 0.293275 Force max component initial, final = 13.1073 0.0778437 Final line search alpha, max atom move = 1 0.0778437 Iterations, force evaluations = 54 102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8027 | 2.8027 | 2.8027 | 0.0 | 99.60 Neigh | 0.003758 | 0.003758 | 0.003758 | 0.0 | 0.13 Comm | 0.0044036 | 0.0044036 | 0.0044036 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003219 | | | 0.11 Nlocal: 1232 ave 1232 max 1232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5868 ave 5868 max 5868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 81832 ave 81832 max 81832 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 163664 ave 163664 max 163664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 163664 Ave neighs/atom = 132.844 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 : 54 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.92 | 13.92 | 13.92 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54 0 -5446.326 0 -5446.326 -9038.5246 13625.116 57 0 -5446.4401 0 -5446.4401 -2694.5434 13577.383 Loop time of 0.102107 on 1 procs for 3 steps with 1232 atoms 97.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5446.32604974 -5446.43910004 -5446.44005562 Force two-norm initial, final = 89.9805 2.54129 Force max component initial, final = 74.0495 2.48042 Final line search alpha, max atom move = 0.000148776 0.000369028 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10155 | 0.10155 | 0.10155 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004191 | | | 0.41 Nlocal: 1232 ave 1232 max 1232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5566 ave 5566 max 5566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 81825 ave 81825 max 81825 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 163650 ave 163650 max 163650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 163650 Ave neighs/atom = 132.833 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 ghost atom cutoff = 7 binsize = 3.5, bins = 9 21 2 4 neighbor lists, perpetual/occasional/extra = 2 2 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none (3) compute centro/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (4) compute pair/local, occasional, copy from (2) 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) = 12.79 | 12.79 | 12.79 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5446.4401 0 -5446.4401 -2694.5434 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1232 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: 1232 ave 1232 max 1232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5609 ave 5609 max 5609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 81874 ave 81874 max 81874 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 163748 ave 163748 max 163748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 163748 Ave neighs/atom = 132.912 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) = 12.79 | 12.79 | 12.79 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 -5446.4401 -5446.4401 31.061761 71.829623 6.0853618 -2694.5434 -2694.5434 292.33663 -8429.5017 53.534787 2.19906 879.66917 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1232 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: 1232 ave 1232 max 1232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5609 ave 5609 max 5609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 81874 ave 81874 max 81874 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 163748 ave 163748 max 163748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 163748 Ave neighs/atom = 132.912 Neighbor list builds = 0 Dangerous builds = 0 1232 -5446.44005562278 eV 2.19905999249968 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03