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 -62.2037 0) to (35.9113 62.2037 6.09923) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.52481 5.58207 6.09923 Created 1249 atoms create_atoms CPU = 0.000838995 secs 1249 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.52481 5.58207 6.09923 Created 1249 atoms create_atoms CPU = 0.000732899 secs 1249 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 = 11 36 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 26 atoms, new total = 2472 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 = 11 36 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) = 18.48 | 18.48 | 18.48 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10927.86 0 -10927.86 49.219338 61 0 -10959.823 0 -10959.823 -9059.3767 Loop time of 6.24944 on 1 procs for 61 steps with 2472 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 = -10927.8601958 -10959.8125234 -10959.8233092 Force two-norm initial, final = 40.1765 0.40998 Force max component initial, final = 7.8274 0.0647561 Final line search alpha, max atom move = 1 0.0647561 Iterations, force evaluations = 61 113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2242 | 6.2242 | 6.2242 | 0.0 | 99.60 Neigh | 0.0097351 | 0.0097351 | 0.0097351 | 0.0 | 0.16 Comm | 0.0086024 | 0.0086024 | 0.0086024 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00691 | | | 0.11 Nlocal: 2472 ave 2472 max 2472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10207 ave 10207 max 10207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 164777 ave 164777 max 164777 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 329554 ave 329554 max 329554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 329554 Ave neighs/atom = 133.315 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 : 61 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 18.5 | 18.5 | 18.5 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61 0 -10959.823 0 -10959.823 -9059.3767 27249.102 64 0 -10960.051 0 -10960.051 -2650.5355 27153.229 Loop time of 0.349335 on 1 procs for 3 steps with 2472 atoms 100.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10959.8233092 -10960.0502764 -10960.0505511 Force two-norm initial, final = 181.559 0.431724 Force max component initial, final = 131.646 0.0634823 Final line search alpha, max atom move = 0.00031617 2.00712e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34782 | 0.34782 | 0.34782 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00035 | 0.00035 | 0.00035 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001165 | | | 0.33 Nlocal: 2472 ave 2472 max 2472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10149 ave 10149 max 10149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 164792 ave 164792 max 164792 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 329584 ave 329584 max 329584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 329584 Ave neighs/atom = 133.327 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 = 11 36 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) = 17.38 | 17.38 | 17.38 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10960.051 0 -10960.051 -2650.5355 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2472 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: 2472 ave 2472 max 2472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10182 ave 10182 max 10182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 164862 ave 164862 max 164862 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 329724 ave 329724 max 329724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 329724 Ave neighs/atom = 133.383 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) = 17.38 | 17.38 | 17.38 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 -10960.051 -10960.051 35.842136 124.4074 6.0894963 -2650.5355 -2650.5355 -1.0123268 -7946.8545 -3.7397942 2.2243414 962.44658 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2472 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: 2472 ave 2472 max 2472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10182 ave 10182 max 10182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 164862 ave 164862 max 164862 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 329724 ave 329724 max 329724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 329724 Ave neighs/atom = 133.383 Neighbor list builds = 0 Dangerous builds = 0 2472 -10960.0505511036 eV 2.22434137710573 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06