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 -44.8235 0) to (31.6925 44.8235 4.98) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.86899 6.08667 4.98 Created 650 atoms create_atoms CPU = 0.00037694 secs 650 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.86899 6.08667 4.98 Created 650 atoms create_atoms CPU = 0.000319004 secs 650 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 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 12 atoms, new total = 1288 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 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) = 14 | 14 | 14 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5668.3936 0 -5668.3936 10436.512 68 0 -5718.5217 0 -5718.5217 -6756.1039 Loop time of 3.67915 on 1 procs for 68 steps with 1288 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 = -5668.39361639 -5718.51712948 -5718.52173038 Force two-norm initial, final = 64.1562 0.22846 Force max component initial, final = 18.0409 0.0231974 Final line search alpha, max atom move = 1 0.0231974 Iterations, force evaluations = 68 121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6602 | 3.6602 | 3.6602 | 0.0 | 99.49 Neigh | 0.0090001 | 0.0090001 | 0.0090001 | 0.0 | 0.24 Comm | 0.0058515 | 0.0058515 | 0.0058515 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004075 | | | 0.11 Nlocal: 1288 ave 1288 max 1288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6805 ave 6805 max 6805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86546 ave 86546 max 86546 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 173092 ave 173092 max 173092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173092 Ave neighs/atom = 134.388 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 : 68 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.02 | 14.02 | 14.02 Mbytes Step Temp E_pair E_mol TotEng Press Volume 68 0 -5718.5217 0 -5718.5217 -6756.1039 14148.883 70 0 -5718.5654 0 -5718.5654 -2872.6 14118.932 Loop time of 0.132869 on 1 procs for 2 steps with 1288 atoms 97.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5718.52173038 -5718.56477883 -5718.56538826 Force two-norm initial, final = 58.1928 1.20665 Force max component initial, final = 43.7782 1.05265 Final line search alpha, max atom move = 0.000166385 0.000175145 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13219 | 0.13219 | 0.13219 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005109 | | | 0.38 Nlocal: 1288 ave 1288 max 1288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6805 ave 6805 max 6805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86442 ave 86442 max 86442 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 172884 ave 172884 max 172884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 172884 Ave neighs/atom = 134.227 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 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) = 12.9 | 12.9 | 12.9 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5718.5654 0 -5718.5654 -2872.6 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1288 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: 1288 ave 1288 max 1288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6805 ave 6805 max 6805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86498 ave 86498 max 86498 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 172996 ave 172996 max 172996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 172996 Ave neighs/atom = 134.314 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) = 12.9 | 12.9 | 12.9 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 -5718.5654 -5718.5654 31.655705 89.647042 4.9752383 -2872.6 -2872.6 -61.385867 -8675.7513 119.33711 2.3026108 460.57025 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1288 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: 1288 ave 1288 max 1288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6805 ave 6805 max 6805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86498 ave 86498 max 86498 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 172996 ave 172996 max 172996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 172996 Ave neighs/atom = 134.314 Neighbor list builds = 0 Dangerous builds = 0 1288 -5718.56538825855 eV 2.30261083639795 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03