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_EtesamiAsadi_2018_Ni__SM_333792531460_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 -39.8278 0) to (17.2444 39.8278 6.09682) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.74814 4.97803 6.09682 Created 396 atoms create_atoms CPU = 0.000365973 secs 396 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.74814 4.97803 6.09682 Created 396 atoms create_atoms CPU = 0.000202894 secs 396 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 = 6 27 3 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 28 atoms, new total = 764 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 = 6 27 3 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) = 11.76 | 11.76 | 11.76 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3280.0147 0 -3280.0147 55610.45 79 0 -3384.6392 0 -3384.6392 3226.4851 Loop time of 1.42522 on 1 procs for 79 steps with 764 atoms 100.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3280.01473079 -3384.63610179 -3384.63916918 Force two-norm initial, final = 125.69 0.154835 Force max component initial, final = 23.3648 0.013979 Final line search alpha, max atom move = 1 0.013979 Iterations, force evaluations = 79 145 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4171 | 1.4171 | 1.4171 | 0.0 | 99.43 Neigh | 0.001786 | 0.001786 | 0.001786 | 0.0 | 0.13 Comm | 0.0033696 | 0.0033696 | 0.0033696 | 0.0 | 0.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002945 | | | 0.21 Nlocal: 764 ave 764 max 764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3721 ave 3721 max 3721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29736 ave 29736 max 29736 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 59472 ave 59472 max 59472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59472 Ave neighs/atom = 77.8429 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 : 79 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.76 | 11.76 | 11.76 Mbytes Step Temp E_pair E_mol TotEng Press Volume 79 0 -3384.6392 0 -3384.6392 3226.4851 8374.668 80 0 -3384.6425 0 -3384.6425 3689.1745 8372.5975 Loop time of 0.034745 on 1 procs for 1 steps with 764 atoms 115.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3384.63916918 -3384.63916918 -3384.64246793 Force two-norm initial, final = 9.22488 1.44378 Force max component initial, final = 7.92087 1.23985 Final line search alpha, max atom move = 0.000126249 0.00015653 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034443 | 0.034443 | 0.034443 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002332 | | | 0.67 Nlocal: 764 ave 764 max 764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3685 ave 3685 max 3685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29588 ave 29588 max 29588 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 59176 ave 59176 max 59176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59176 Ave neighs/atom = 77.4555 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 = 6 27 3 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) = 10.64 | 10.64 | 10.64 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3384.6425 0 -3384.6425 3689.1745 Loop time of 1.19209e-06 on 1 procs for 0 steps with 764 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: 764 ave 764 max 764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3685 ave 3685 max 3685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29588 ave 29588 max 29588 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 59176 ave 59176 max 59176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59176 Ave neighs/atom = 77.4555 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) = 10.64 | 10.64 | 10.64 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 -3384.6425 -3384.6425 17.233848 79.655548 6.0990464 3689.1745 3689.1745 138.30072 10691.879 237.34399 2.3752133 543.72902 Loop time of 9.53674e-07 on 1 procs for 0 steps with 764 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: 764 ave 764 max 764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3685 ave 3685 max 3685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29588 ave 29588 max 29588 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 59176 ave 59176 max 59176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59176 Ave neighs/atom = 77.4555 Neighbor list builds = 0 Dangerous builds = 0 764 -3384.64246792777 eV 2.37521331119058 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01