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 -45.0993 0) to (22.5479 45.0993 3.52139) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.94954 4.94954 3.52139 Created 329 atoms create_atoms CPU = 0.000190973 secs 329 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.94954 4.94954 3.52139 Created 329 atoms create_atoms CPU = 7.70092e-05 secs 329 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 = 7 26 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 6 atoms, new total = 652 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 = 7 26 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) = 11.81 | 11.81 | 11.81 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2860.9071 0 -2860.9071 16317.129 74 0 -2891.6689 0 -2891.6689 -4484.1918 Loop time of 1.86839 on 1 procs for 74 steps with 652 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2860.90712973 -2891.66612472 -2891.66894593 Force two-norm initial, final = 32.5197 0.20098 Force max component initial, final = 9.27501 0.0493083 Final line search alpha, max atom move = 1 0.0493083 Iterations, force evaluations = 74 126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.862 | 1.862 | 1.862 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0038629 | 0.0038629 | 0.0038629 | 0.0 | 0.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002568 | | | 0.14 Nlocal: 652 ave 652 max 652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43352 ave 43352 max 43352 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 86704 ave 86704 max 86704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86704 Ave neighs/atom = 132.982 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 : 74 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.81 | 11.81 | 11.81 Mbytes Step Temp E_pair E_mol TotEng Press Volume 74 0 -2891.6689 0 -2891.6689 -4484.1918 7161.7768 76 0 -2891.6882 0 -2891.6882 -841.8611 7147.5571 Loop time of 0.066582 on 1 procs for 2 steps with 652 atoms 90.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2891.66894593 -2891.68784607 -2891.68824934 Force two-norm initial, final = 27.1739 1.12258 Force max component initial, final = 22.0486 1.06408 Final line search alpha, max atom move = 0.000280462 0.000298434 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.066136 | 0.066136 | 0.066136 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003302 | | | 0.50 Nlocal: 652 ave 652 max 652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4826 ave 4826 max 4826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43681 ave 43681 max 43681 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 87362 ave 87362 max 87362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87362 Ave neighs/atom = 133.991 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 = 7 26 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) = 10.69 | 10.69 | 10.69 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2891.6882 0 -2891.6882 -841.8611 Loop time of 1.90735e-06 on 1 procs for 0 steps with 652 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: 652 ave 652 max 652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4826 ave 4826 max 4826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43696 ave 43696 max 43696 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 87392 ave 87392 max 87392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87392 Ave neighs/atom = 134.037 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) = 10.69 | 10.69 | 10.69 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 -2891.6882 -2891.6882 22.520645 90.198678 3.5186546 -841.8611 -841.8611 -65.173714 -2698.7455 238.33594 2.2397527 146.29768 Loop time of 2.14577e-06 on 1 procs for 0 steps with 652 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 | | 2.146e-06 | | |100.00 Nlocal: 652 ave 652 max 652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4826 ave 4826 max 4826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43696 ave 43696 max 43696 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 87392 ave 87392 max 87392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87392 Ave neighs/atom = 134.037 Neighbor list builds = 0 Dangerous builds = 0 652 -2891.68824934079 eV 2.23975274113138 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02