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 -55.0094 0) to (27.5029 55.0094 3.52139) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.95955 4.95955 3.52139 Created 490 atoms create_atoms CPU = 0.000334978 secs 490 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.95955 4.95955 3.52139 Created 490 atoms create_atoms CPU = 0.000164032 secs 490 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 = 8 32 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 = 972 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 = 8 32 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) = 13.08 | 13.08 | 13.08 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4276.0325 0 -4276.0325 14083.257 59 0 -4314.7858 0 -4314.7858 -2761.6438 Loop time of 2.35871 on 1 procs for 59 steps with 972 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 = -4276.0325295 -4314.78246647 -4314.78584001 Force two-norm initial, final = 41.0781 0.208185 Force max component initial, final = 12.3772 0.0395956 Final line search alpha, max atom move = 1 0.0395956 Iterations, force evaluations = 59 105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3516 | 2.3516 | 2.3516 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0042937 | 0.0042937 | 0.0042937 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002786 | | | 0.12 Nlocal: 972 ave 972 max 972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6465 ave 6465 max 6465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64772 ave 64772 max 64772 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 129544 ave 129544 max 129544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129544 Ave neighs/atom = 133.276 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 : 59 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.09 | 13.09 | 13.09 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59 0 -4314.7858 0 -4314.7858 -2761.6438 10655.177 61 0 -4314.7978 0 -4314.7978 -547.89383 10642.368 Loop time of 0.125644 on 1 procs for 2 steps with 972 atoms 103.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4314.78584001 -4314.79751909 -4314.79781567 Force two-norm initial, final = 25.8178 0.211239 Force max component initial, final = 21.7364 0.0416133 Final line search alpha, max atom move = 0.000542159 2.2561e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12487 | 0.12487 | 0.12487 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000576 | | | 0.46 Nlocal: 972 ave 972 max 972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6452 ave 6452 max 6452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 65186 ave 65186 max 65186 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 130372 ave 130372 max 130372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130372 Ave neighs/atom = 134.128 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 = 8 32 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) = 11.97 | 11.97 | 11.97 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4314.7978 0 -4314.7978 -547.89383 Loop time of 9.53674e-07 on 1 procs for 0 steps with 972 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: 972 ave 972 max 972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6452 ave 6452 max 6452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 65196 ave 65196 max 65196 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 130392 ave 130392 max 130392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130392 Ave neighs/atom = 134.148 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) = 11.97 | 11.97 | 11.97 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 -4314.7978 -4314.7978 27.477775 110.01884 3.5203811 -547.89383 -547.89383 -1.1210212 -1639.0361 -3.5244042 2.2408564 142.28048 Loop time of 9.53674e-07 on 1 procs for 0 steps with 972 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: 972 ave 972 max 972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6452 ave 6452 max 6452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 65196 ave 65196 max 65196 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 130392 ave 130392 max 130392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130392 Ave neighs/atom = 134.148 Neighbor list builds = 0 Dangerous builds = 0 972 -4314.79781567426 eV 2.24085644786382 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02