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 -56.7843 0) to (28.3904 56.7843 3.52139) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.80452 4.80452 3.52139 Created 521 atoms create_atoms CPU = 0.00032115 secs 521 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.80452 4.80452 3.52139 Created 521 atoms create_atoms CPU = 0.000188828 secs 521 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 = 9 33 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 14 atoms, new total = 1028 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 = 9 33 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) = 13.24 | 13.24 | 13.24 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4532.5565 0 -4532.5565 1792.7944 76 0 -4556.4895 0 -4556.4895 -11864.5 Loop time of 3.27707 on 1 procs for 76 steps with 1028 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 = -4532.55654532 -4556.48519222 -4556.48953805 Force two-norm initial, final = 33.701 0.246839 Force max component initial, final = 9.49004 0.0720391 Final line search alpha, max atom move = 1 0.0720391 Iterations, force evaluations = 76 133 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2587 | 3.2587 | 3.2587 | 0.0 | 99.44 Neigh | 0.0067129 | 0.0067129 | 0.0067129 | 0.0 | 0.20 Comm | 0.0071678 | 0.0071678 | 0.0071678 | 0.0 | 0.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004445 | | | 0.14 Nlocal: 1028 ave 1028 max 1028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7567 ave 7567 max 7567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68451 ave 68451 max 68451 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136902 ave 136902 max 136902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136902 Ave neighs/atom = 133.173 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 : 76 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.25 | 13.25 | 13.25 Mbytes Step Temp E_pair E_mol TotEng Press Volume 76 0 -4556.4895 0 -4556.4895 -11864.5 11353.854 80 0 -4556.6611 0 -4556.6611 -3175.3223 11299.419 Loop time of 0.127133 on 1 procs for 4 steps with 1028 atoms 102.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4556.48953805 -4556.66095641 -4556.66112938 Force two-norm initial, final = 100.908 0.296055 Force max component initial, final = 73.6767 0.0855787 Final line search alpha, max atom move = 0.000781416 6.68726e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1261 | 0.1261 | 0.1261 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007777 | | | 0.61 Nlocal: 1028 ave 1028 max 1028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7567 ave 7567 max 7567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68500 ave 68500 max 68500 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137000 ave 137000 max 137000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137000 Ave neighs/atom = 133.268 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 = 9 33 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) = 12.13 | 12.13 | 12.13 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4556.6611 0 -4556.6611 -3175.3223 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1028 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: 1028 ave 1028 max 1028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7567 ave 7567 max 7567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68524 ave 68524 max 68524 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137048 ave 137048 max 137048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137048 Ave neighs/atom = 133.315 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) = 12.13 | 12.13 | 12.13 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 -4556.6611 -4556.6611 28.325545 113.56851 3.512529 -3175.3223 -3175.3223 -9.6042869 -9517.47 1.1073199 2.2324672 420.26414 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1028 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 | | 1.192e-06 | | |100.00 Nlocal: 1028 ave 1028 max 1028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7567 ave 7567 max 7567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68524 ave 68524 max 68524 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137048 ave 137048 max 137048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137048 Ave neighs/atom = 133.315 Neighbor list builds = 0 Dangerous builds = 0 1028 -4556.66112937886 eV 2.23246717777646 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03