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 -46.1861 0) to (32.656 46.1861 4.98) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.07554 5.90708 4.98 Created 693 atoms create_atoms CPU = 0.000595093 secs 693 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.07554 5.90708 4.98 Created 693 atoms create_atoms CPU = 0.000476837 secs 693 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 = 10 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 18 atoms, new total = 1368 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 = 10 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) = 14.23 | 14.23 | 14.23 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6017.0191 0 -6017.0191 12608.084 45 0 -6067.4918 0 -6067.4918 -4072.679 Loop time of 2.53336 on 1 procs for 45 steps with 1368 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 = -6017.01907054 -6067.48698485 -6067.49175516 Force two-norm initial, final = 58.0872 0.252363 Force max component initial, final = 11.6878 0.0541787 Final line search alpha, max atom move = 1 0.0541787 Iterations, force evaluations = 45 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5206 | 2.5206 | 2.5206 | 0.0 | 99.50 Neigh | 0.005744 | 0.005744 | 0.005744 | 0.0 | 0.23 Comm | 0.0040951 | 0.0040951 | 0.0040951 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0029 | | | 0.11 Nlocal: 1368 ave 1368 max 1368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7576 ave 7576 max 7576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91329 ave 91329 max 91329 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 182658 ave 182658 max 182658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 182658 Ave neighs/atom = 133.522 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 : 45 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45 0 -6067.4918 0 -6067.4918 -4072.679 15022.236 47 0 -6067.5072 0 -6067.5072 -1919.0754 15004.611 Loop time of 0.175274 on 1 procs for 2 steps with 1368 atoms 97.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6067.49175516 -6067.50671828 -6067.5071731 Force two-norm initial, final = 34.5033 0.256042 Force max component initial, final = 28.834 0.0530829 Final line search alpha, max atom move = 0.000306983 1.62955e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17429 | 0.17429 | 0.17429 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007565 | | | 0.43 Nlocal: 1368 ave 1368 max 1368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7584 ave 7584 max 7584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91368 ave 91368 max 91368 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 182736 ave 182736 max 182736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 182736 Ave neighs/atom = 133.579 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 = 10 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) = 13.11 | 13.11 | 13.11 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6067.5072 0 -6067.5072 -1919.0754 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1368 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 | | 1.192e-06 | | |100.00 Nlocal: 1368 ave 1368 max 1368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7584 ave 7584 max 7584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91371 ave 91371 max 91371 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 182742 ave 182742 max 182742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 182742 Ave neighs/atom = 133.583 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) = 13.11 | 13.11 | 13.11 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 -6067.5072 -6067.5072 32.645875 92.372282 4.9757064 -1919.0754 -1919.0754 -3.4294515 -5751.5348 -2.2619434 2.3275879 930.70267 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1368 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: 1368 ave 1368 max 1368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7584 ave 7584 max 7584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91371 ave 91371 max 91371 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 182742 ave 182742 max 182742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 182742 Ave neighs/atom = 133.583 Neighbor list builds = 0 Dangerous builds = 0 1368 -6067.50717309854 eV 2.32758793126885 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02