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_Wagner_2007_Ni__SM_168413969663_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 3.52 3.52 3.52 Created orthogonal box = (0 -37.9151 0) to (18.9558 37.9151 3.52) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.57553 4.57553 3.52 Created 233 atoms create_atoms CPU = 0.000211954 secs 233 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.57553 4.57553 3.52 Created 233 atoms create_atoms CPU = 8.29697e-05 secs 233 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXLIOkbi/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXLIOkbi/Ni.meam with DATE: 2007-06-11 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 7 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 7 atoms, new total = 459 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 7 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) = 10.9 | 10.9 | 10.9 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2009.4629 0 -2009.4629 9097.3546 11 0 -2025.5538 0 -2025.5538 2044.3761 Loop time of 0.069103 on 1 procs for 11 steps with 459 atoms 86.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2009.46290779 -2025.55251474 -2025.55380701 Force two-norm initial, final = 33.4149 1.68467 Force max component initial, final = 9.64714 0.82874 Final line search alpha, max atom move = 0.140073 0.116084 Iterations, force evaluations = 11 19 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.068377 | 0.068377 | 0.068377 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00043392 | 0.00043392 | 0.00043392 | 0.0 | 0.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002923 | | | 0.42 Nlocal: 459 ave 459 max 459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3461 ave 3461 max 3461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17783 ave 17783 max 17783 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 35566 ave 35566 max 35566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35566 Ave neighs/atom = 77.4858 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 : 11 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11 0 -2025.5538 0 -2025.5538 2044.3761 5059.7178 12 0 -2025.5556 0 -2025.5556 892.59294 5063.0311 Loop time of 0.010776 on 1 procs for 1 steps with 459 atoms 92.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2025.55380701 -2025.55380701 -2025.5556381 Force two-norm initial, final = 4.8556 3.5291 Force max component initial, final = 4.54181 2.99813 Final line search alpha, max atom move = 0.000220176 0.000660117 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010549 | 0.010549 | 0.010549 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001671 | | | 1.55 Nlocal: 459 ave 459 max 459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3461 ave 3461 max 3461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17775 ave 17775 max 17775 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 35550 ave 35550 max 35550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35550 Ave neighs/atom = 77.451 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 7 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) = 9.776 | 9.776 | 9.776 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2025.5556 0 -2025.5556 892.59294 Loop time of 9.53674e-07 on 1 procs for 0 steps with 459 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: 459 ave 459 max 459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3461 ave 3461 max 3461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17775 ave 17775 max 17775 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 35550 ave 35550 max 35550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35550 Ave neighs/atom = 77.451 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) = 9.776 | 9.776 | 9.776 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 -2025.5556 -2025.5556 18.954799 75.83016 3.5224873 892.59294 892.59294 -948.69717 3892.5104 -266.03445 2.2585871 335.21261 Loop time of 1.90735e-06 on 1 procs for 0 steps with 459 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: 459 ave 459 max 459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3461 ave 3461 max 3461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17775 ave 17775 max 17775 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 35550 ave 35550 max 35550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35550 Ave neighs/atom = 77.451 Neighbor list builds = 0 Dangerous builds = 0 459 -2025.55563810036 eV 2.25858707035984 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00