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 -63.3886 0) to (44.82 63.3886 4.98) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.08667 5.86899 4.98 Created 1300 atoms create_atoms CPU = 0.000693083 secs 1300 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.08667 5.86899 4.98 Created 1300 atoms create_atoms CPU = 0.000570059 secs 1300 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 = 13 37 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 = 2584 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 = 13 37 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) = 18.63 | 18.63 | 18.63 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11387.079 0 -11387.079 11345.182 81 0 -11469.804 0 -11469.804 -73.055978 Loop time of 8.57111 on 1 procs for 81 steps with 2584 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11387.0788975 -11469.7947367 -11469.8042741 Force two-norm initial, final = 90.3413 0.355096 Force max component initial, final = 18.0541 0.0481908 Final line search alpha, max atom move = 1 0.0481908 Iterations, force evaluations = 81 145 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5288 | 8.5288 | 8.5288 | 0.0 | 99.51 Neigh | 0.020037 | 0.020037 | 0.020037 | 0.0 | 0.23 Comm | 0.013171 | 0.013171 | 0.013171 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009109 | | | 0.11 Nlocal: 2584 ave 2584 max 2584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12424 ave 12424 max 12424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 172820 ave 172820 max 172820 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 345640 ave 345640 max 345640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 345640 Ave neighs/atom = 133.762 Neighbor list builds = 2 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 : 81 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 18.64 | 18.64 | 18.64 Mbytes Step Temp E_pair E_mol TotEng Press Volume 81 0 -11469.804 0 -11469.804 -73.055978 28297.115 82 0 -11469.806 0 -11469.806 285.60377 28291.617 Loop time of 0.204971 on 1 procs for 1 steps with 2584 atoms 97.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11469.8042741 -11469.8042741 -11469.8057643 Force two-norm initial, final = 12.3411 4.70322 Force max component initial, final = 12.141 4.61937 Final line search alpha, max atom move = 8.23653e-05 0.000380476 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20397 | 0.20397 | 0.20397 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0003202 | 0.0003202 | 0.0003202 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006816 | | | 0.33 Nlocal: 2584 ave 2584 max 2584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12448 ave 12448 max 12448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 172720 ave 172720 max 172720 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 345440 ave 345440 max 345440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 345440 Ave neighs/atom = 133.684 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 = 13 37 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) = 17.52 | 17.52 | 17.52 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11469.806 0 -11469.806 285.60377 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2584 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: 2584 ave 2584 max 2584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12448 ave 12448 max 12448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 172728 ave 172728 max 172728 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 345456 ave 345456 max 345456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 345456 Ave neighs/atom = 133.69 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) = 17.52 | 17.52 | 17.52 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 -11469.806 -11469.806 44.809382 126.77715 4.9802122 285.60377 285.60377 45.805617 549.39576 261.60992 2.3220348 1236.0847 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2584 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: 2584 ave 2584 max 2584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12448 ave 12448 max 12448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 172728 ave 172728 max 172728 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 345456 ave 345456 max 345456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 345456 Ave neighs/atom = 133.69 Neighbor list builds = 0 Dangerous builds = 0 2584 -11469.8057642511 eV 2.32203479533937 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:09