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 -45.646 0) to (26.3517 45.646 6.09923) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.64679 5.43363 6.09923 Created 676 atoms create_atoms CPU = 0.000329018 secs 676 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.64679 5.43363 6.09923 Created 676 atoms create_atoms CPU = 0.00020504 secs 676 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 27 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 16 atoms, new total = 1336 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 27 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) = 14.24 | 14.24 | 14.24 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5858.9198 0 -5858.9198 14218.173 42 0 -5915.6429 0 -5915.6429 -428.29291 Loop time of 2.39133 on 1 procs for 42 steps with 1336 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5858.91975694 -5915.63750247 -5915.64288939 Force two-norm initial, final = 77.8357 0.284801 Force max component initial, final = 17.7248 0.0369187 Final line search alpha, max atom move = 1 0.0369187 Iterations, force evaluations = 42 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3792 | 2.3792 | 2.3792 | 0.0 | 99.49 Neigh | 0.0056682 | 0.0056682 | 0.0056682 | 0.0 | 0.24 Comm | 0.0037074 | 0.0037074 | 0.0037074 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002709 | | | 0.11 Nlocal: 1336 ave 1336 max 1336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6465 ave 6465 max 6465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89352 ave 89352 max 89352 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 178704 ave 178704 max 178704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 178704 Ave neighs/atom = 133.76 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 : 42 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.26 | 14.26 | 14.26 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42 0 -5915.6429 0 -5915.6429 -428.29291 14672.895 43 0 -5915.6488 0 -5915.6488 982.10602 14661.613 Loop time of 0.10013 on 1 procs for 1 steps with 1336 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5915.64288939 -5915.64288939 -5915.64877542 Force two-norm initial, final = 21.5369 0.375437 Force max component initial, final = 16.1078 0.199845 Final line search alpha, max atom move = 6.20819e-05 1.24068e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.099634 | 0.099634 | 0.099634 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003819 | | | 0.38 Nlocal: 1336 ave 1336 max 1336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6468 ave 6468 max 6468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89132 ave 89132 max 89132 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 178264 ave 178264 max 178264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 178264 Ave neighs/atom = 133.431 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 27 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) = 13.13 | 13.13 | 13.13 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5915.6488 0 -5915.6488 982.10602 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1336 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: 1336 ave 1336 max 1336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6468 ave 6468 max 6468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89156 ave 89156 max 89156 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 178312 ave 178312 max 178312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 178312 Ave neighs/atom = 133.467 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) = 13.13 | 13.13 | 13.13 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 -5915.6488 -5915.6488 26.342155 91.29195 6.0967442 982.10602 982.10602 15.665798 2952.4818 -21.829562 2.2531727 773.735 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1336 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 | | 1.907e-06 | | |100.00 Nlocal: 1336 ave 1336 max 1336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6468 ave 6468 max 6468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89156 ave 89156 max 89156 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 178312 ave 178312 max 178312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 178312 Ave neighs/atom = 133.467 Neighbor list builds = 0 Dangerous builds = 0 1336 -5915.64877542129 eV 2.25317268019631 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02