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 -41.6692 0) to (51.0298 41.6692 8.62561) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.83198 5.35701 5.75041 Created 1692 atoms create_atoms CPU = 0.000530005 secs 1692 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.83198 5.35701 5.75041 Created 1692 atoms create_atoms CPU = 0.0004251 secs 1692 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 = 15 24 3 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 72 atoms, new total = 3312 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 = 15 24 3 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) = 20.71 | 20.71 | 20.71 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14565.708 0 -14565.708 4226.3713 59 0 -14672.34 0 -14672.34 -17095.599 Loop time of 7.71137 on 1 procs for 59 steps with 3312 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -14565.7079928 -14672.3273542 -14672.3395914 Force two-norm initial, final = 63.7065 0.351067 Force max component initial, final = 6.57186 0.0483304 Final line search alpha, max atom move = 1 0.0483304 Iterations, force evaluations = 59 107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6858 | 7.6858 | 7.6858 | 0.0 | 99.67 Neigh | 0.011249 | 0.011249 | 0.011249 | 0.0 | 0.15 Comm | 0.0066991 | 0.0066991 | 0.0066991 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007632 | | | 0.10 Nlocal: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9514 ave 9514 max 9514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 220626 ave 220626 max 220626 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 441252 ave 441252 max 441252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441252 Ave neighs/atom = 133.228 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 : 59 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 20.75 | 20.75 | 20.75 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59 0 -14672.34 0 -14672.34 -17095.599 36682.507 64 0 -14673.362 0 -14673.362 -5565.0239 36447.42 Loop time of 0.486735 on 1 procs for 5 steps with 3312 atoms 100.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -14672.3395914 -14673.3594932 -14673.3618832 Force two-norm initial, final = 438.571 0.407741 Force max component initial, final = 342.273 0.0627894 Final line search alpha, max atom move = 7.90081e-05 4.96087e-06 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48466 | 0.48466 | 0.48466 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00040889 | 0.00040889 | 0.00040889 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00167 | | | 0.34 Nlocal: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9736 ave 9736 max 9736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 220215 ave 220215 max 220215 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 440430 ave 440430 max 440430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 440430 Ave neighs/atom = 132.98 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 = 15 24 3 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) = 19.63 | 19.63 | 19.63 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14673.362 0 -14673.362 -5565.0239 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3312 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: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9742 ave 9742 max 9742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 220366 ave 220366 max 220366 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 440732 ave 440732 max 440732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 440732 Ave neighs/atom = 133.071 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) = 19.63 | 19.63 | 19.63 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 -14673.362 -14673.362 50.907574 83.338381 8.5909132 -5565.0239 -5565.0239 -1.6332043 -16692.954 -0.4849166 2.2953231 1444.8558 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3312 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: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9742 ave 9742 max 9742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 220366 ave 220366 max 220366 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 440732 ave 440732 max 440732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 440732 Ave neighs/atom = 133.071 Neighbor list builds = 0 Dangerous builds = 0 3312 -14673.3618832296 eV 2.29532307322084 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:08