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 -56.7843 0) to (28.3904 56.7843 3.52139) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.93097 3.93097 3.52139 Created 522 atoms create_atoms CPU = 0.000271082 secs 522 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.93097 3.93097 3.52139 Created 522 atoms create_atoms CPU = 0.000128031 secs 522 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 33 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 8 atoms, new total = 1036 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 33 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) = 13.28 | 13.28 | 13.28 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4557.229 0 -4557.229 15489.139 24 0 -4594.7921 0 -4594.7921 -587.52456 Loop time of 0.837257 on 1 procs for 24 steps with 1036 atoms 100.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4557.22896649 -4594.78852501 -4594.79206092 Force two-norm initial, final = 48.8226 0.195832 Force max component initial, final = 12.7919 0.0314059 Final line search alpha, max atom move = 0.813091 0.0255359 Iterations, force evaluations = 24 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83428 | 0.83428 | 0.83428 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001771 | 0.001771 | 0.001771 | 0.0 | 0.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001203 | | | 0.14 Nlocal: 1036 ave 1036 max 1036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7694 ave 7694 max 7694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69014 ave 69014 max 69014 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 138028 ave 138028 max 138028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138028 Ave neighs/atom = 133.232 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 : 24 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.28 | 13.28 | 13.28 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24 0 -4594.7921 0 -4594.7921 -587.52456 11353.854 25 0 -4594.7962 0 -4594.7962 -364.81473 11352.477 Loop time of 0.0793319 on 1 procs for 1 steps with 1036 atoms 100.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4594.79206092 -4594.79206092 -4594.79620045 Force two-norm initial, final = 8.3967 1.61734 Force max component initial, final = 6.42773 1.22553 Final line search alpha, max atom move = 0.000155576 0.000190663 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.078833 | 0.078833 | 0.078833 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003569 | | | 0.45 Nlocal: 1036 ave 1036 max 1036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7649 ave 7649 max 7649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69374 ave 69374 max 69374 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 138748 ave 138748 max 138748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138748 Ave neighs/atom = 133.927 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 33 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) = 12.16 | 12.16 | 12.16 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4594.7962 0 -4594.7962 -364.81473 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1036 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: 1036 ave 1036 max 1036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7649 ave 7649 max 7649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69370 ave 69370 max 69370 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 138740 ave 138740 max 138740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138740 Ave neighs/atom = 133.919 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) = 12.16 | 12.16 | 12.16 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 -4594.7962 -4594.7962 28.408371 113.56851 3.5187333 -364.81473 -364.81473 173.06922 -1413.6707 146.15733 2.2853369 182.20825 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1036 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: 1036 ave 1036 max 1036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7649 ave 7649 max 7649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69370 ave 69370 max 69370 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 138740 ave 138740 max 138740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138740 Ave neighs/atom = 133.919 Neighbor list builds = 0 Dangerous builds = 0 1036 -4594.79620045334 eV 2.28533694657911 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01