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 -50.2991 0) to (35.5643 50.2991 4.98) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.57872 4.43784 4.98 Created 822 atoms create_atoms CPU = 0.00051713 secs 822 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.57872 4.43784 4.98 Created 822 atoms create_atoms CPU = 0.000359058 secs 822 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 29 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 36 atoms, new total = 1608 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 29 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) = 15.65 | 15.65 | 15.65 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7101.3531 0 -7101.3531 -3997.9206 124 0 -7126.8334 0 -7126.8334 -19248.212 Loop time of 8.16148 on 1 procs for 124 steps with 1608 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 = -7101.35314414 -7126.82653187 -7126.83336806 Force two-norm initial, final = 18.4967 0.29864 Force max component initial, final = 4.37828 0.0536181 Final line search alpha, max atom move = 1 0.0536181 Iterations, force evaluations = 124 228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1341 | 8.1341 | 8.1341 | 0.0 | 99.66 Neigh | 0.0045722 | 0.0045722 | 0.0045722 | 0.0 | 0.06 Comm | 0.013573 | 0.013573 | 0.013573 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009239 | | | 0.11 Nlocal: 1608 ave 1608 max 1608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8608 ave 8608 max 8608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106867 ave 106867 max 106867 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213734 ave 213734 max 213734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213734 Ave neighs/atom = 132.919 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 : 124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 15.68 | 15.68 | 15.68 Mbytes Step Temp E_pair E_mol TotEng Press Volume 124 0 -7126.8334 0 -7126.8334 -19248.212 17816.959 130 0 -7127.6722 0 -7127.6722 -3940.6613 17664.945 Loop time of 0.296627 on 1 procs for 6 steps with 1608 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 = -7126.83336806 -7127.67165563 -7127.67215521 Force two-norm initial, final = 272.046 0.378885 Force max component initial, final = 210.546 0.056062 Final line search alpha, max atom move = 0.000246075 1.37955e-05 Iterations, force evaluations = 6 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2948 | 0.2948 | 0.2948 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00039625 | 0.00039625 | 0.00039625 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001433 | | | 0.48 Nlocal: 1608 ave 1608 max 1608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7980 ave 7980 max 7980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107068 ave 107068 max 107068 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214136 ave 214136 max 214136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214136 Ave neighs/atom = 133.169 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 29 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) = 14.55 | 14.55 | 14.55 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7127.6722 0 -7127.6722 -3940.6613 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1608 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: 1608 ave 1608 max 1608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7990 ave 7990 max 7990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107246 ave 107246 max 107246 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214492 ave 214492 max 214492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214492 Ave neighs/atom = 133.391 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) = 14.55 | 14.55 | 14.55 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 -7127.6722 -7127.6722 35.38489 100.59811 4.9625468 -3940.6613 -3940.6613 1.6781523 -11820.512 -3.1498279 2.3057955 772.64399 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1608 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: 1608 ave 1608 max 1608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7990 ave 7990 max 7990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107246 ave 107246 max 107246 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214492 ave 214492 max 214492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214492 Ave neighs/atom = 133.391 Neighbor list builds = 0 Dangerous builds = 0 1608 -7127.67215521176 eV 2.30579553308764 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:08