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 -51.2758 0) to (25.6361 51.2758 3.52139) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.3533 4.3533 3.52139 Created 426 atoms create_atoms CPU = 0.000308037 secs 426 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.3533 4.3533 3.52139 Created 426 atoms create_atoms CPU = 0.000138044 secs 426 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 = 8 30 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 12 atoms, new total = 840 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 = 8 30 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) = 12.71 | 12.71 | 12.71 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3711.7907 0 -3711.7907 408.66447 20 0 -3721.5967 0 -3721.5967 -7639.5922 Loop time of 0.581952 on 1 procs for 20 steps with 840 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 = -3711.79073091 -3721.59347719 -3721.59674476 Force two-norm initial, final = 20.4411 0.186219 Force max component initial, final = 6.22081 0.0362502 Final line search alpha, max atom move = 1 0.0362502 Iterations, force evaluations = 20 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57977 | 0.57977 | 0.57977 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012879 | 0.0012879 | 0.0012879 | 0.0 | 0.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008938 | | | 0.15 Nlocal: 840 ave 840 max 840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6510 ave 6510 max 6510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 55628 ave 55628 max 55628 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 111256 ave 111256 max 111256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111256 Ave neighs/atom = 132.448 Neighbor list builds = 0 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 : 20 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20 0 -3721.5967 0 -3721.5967 -7639.5922 9257.8195 23 0 -3721.656 0 -3721.656 -1854.8277 9228.384 Loop time of 0.101579 on 1 procs for 3 steps with 840 atoms 108.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3721.59674476 -3721.65593721 -3721.65595602 Force two-norm initial, final = 52.882 0.619496 Force max component initial, final = 38.5452 0.576913 Final line search alpha, max atom move = 0.0118011 0.00680821 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10073 | 0.10073 | 0.10073 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006602 | | | 0.65 Nlocal: 840 ave 840 max 840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6545 ave 6545 max 6545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 55896 ave 55896 max 55896 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 111792 ave 111792 max 111792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111792 Ave neighs/atom = 133.086 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 = 8 30 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) = 11.59 | 11.59 | 11.59 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3721.656 0 -3721.656 -1854.8277 Loop time of 9.53674e-07 on 1 procs for 0 steps with 840 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: 840 ave 840 max 840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6545 ave 6545 max 6545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 55904 ave 55904 max 55904 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 111808 ave 111808 max 111808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111808 Ave neighs/atom = 133.105 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) = 11.59 | 11.59 | 11.59 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 -3721.656 -3721.656 25.59289 102.55152 3.5161244 -1854.8277 -1854.8277 99.991252 -5677.5888 13.114496 2.2529299 329.96379 Loop time of 9.53674e-07 on 1 procs for 0 steps with 840 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: 840 ave 840 max 840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6545 ave 6545 max 6545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 55904 ave 55904 max 55904 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 111808 ave 111808 max 111808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111808 Ave neighs/atom = 133.105 Neighbor list builds = 0 Dangerous builds = 0 840 -3721.65595602137 eV 2.25292987459366 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00