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_AsadiZaeemNouranian_2015_Ni__SM_078420412697_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 -39.3739 0) to (7.87407 39.3739 3.52139) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.72444 4.72444 3.52139 Created 102 atoms create_atoms CPU = 0.000141859 secs 102 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.72444 4.72444 3.52139 Created 102 atoms create_atoms CPU = 3.91006e-05 secs 102 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 3 27 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 6 atoms, new total = 198 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 = 3 27 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) = 10.4 | 10.4 | 10.4 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -867.79522 0 -867.79522 13905.992 77 0 -876.98033 0 -876.98033 -3558.075 Loop time of 0.460417 on 1 procs for 77 steps with 198 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 = -867.795224992 -876.979527807 -876.980326768 Force two-norm initial, final = 27.7 0.099276 Force max component initial, final = 8.47389 0.01733 Final line search alpha, max atom move = 1 0.01733 Iterations, force evaluations = 77 150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4566 | 0.4566 | 0.4566 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0024045 | 0.0024045 | 0.0024045 | 0.0 | 0.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001409 | | | 0.31 Nlocal: 198 ave 198 max 198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2366 ave 2366 max 2366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7684 ave 7684 max 7684 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 15368 ave 15368 max 15368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15368 Ave neighs/atom = 77.6162 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 : 77 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.4 | 10.4 | 10.4 Mbytes Step Temp E_pair E_mol TotEng Press Volume 77 0 -876.98033 0 -876.98033 -3558.075 2183.4934 80 0 -876.99249 0 -876.99249 1764.8298 2177.1691 Loop time of 0.017966 on 1 procs for 3 steps with 198 atoms 55.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -876.980326768 -876.992395937 -876.992486667 Force two-norm initial, final = 11.8305 0.138411 Force max component initial, final = 8.37267 0.0361686 Final line search alpha, max atom move = 0.00250478 9.05944e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017666 | 0.017666 | 0.017666 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002229 | | | 1.24 Nlocal: 198 ave 198 max 198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2106 ave 2106 max 2106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7674 ave 7674 max 7674 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 15348 ave 15348 max 15348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15348 Ave neighs/atom = 77.5152 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 = 3 27 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) = 9.268 | 9.268 | 9.268 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -876.99249 0 -876.99249 1764.8298 Loop time of 9.53674e-07 on 1 procs for 0 steps with 198 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: 198 ave 198 max 198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2106 ave 2106 max 2106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 15360 ave 15360 max 15360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15360 Ave neighs/atom = 77.5758 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) = 9.268 | 9.268 | 9.268 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 -876.99249 -876.99249 7.8649 78.747756 3.5152868 1764.8298 1764.8298 -21.379179 5301.2863 14.582288 2.2560039 121.06904 Loop time of 9.53674e-07 on 1 procs for 0 steps with 198 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: 198 ave 198 max 198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2106 ave 2106 max 2106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 15360 ave 15360 max 15360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15360 Ave neighs/atom = 77.5758 Neighbor list builds = 0 Dangerous builds = 0 198 -876.992486666679 eV 2.25600390519202 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00