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 Lattice spacing in x,y,z = 3.615 3.615 3.615 Created orthogonal box = (0 -69.1626 0) to (39.929 69.1626 6.26136) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.89116 5.29085 6.26136 Created 1466 atoms create_atoms CPU = 0.000837088 secs 1466 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.89116 5.29085 6.26136 Created 1466 atoms create_atoms CPU = 0.000720978 secs 1466 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 11 36 2 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair kim, perpetual attributes: full, newton off, cut 7.68732 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 2908 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 11 36 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.68732 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 6.989 | 6.989 | 6.989 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10215.749 0 -10215.749 3910.5729 72 0 -10267.761 0 -10267.761 -5760.5084 Loop time of 1.05916 on 1 procs for 72 steps with 2908 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10215.7490126 -10267.7523531 -10267.7614283 Force two-norm initial, final = 47.0841 0.300731 Force max component initial, final = 9.6943 0.0594966 Final line search alpha, max atom move = 1 0.0594966 Iterations, force evaluations = 72 121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0028 | 1.0028 | 1.0028 | 0.0 | 94.68 Neigh | 0.03821 | 0.03821 | 0.03821 | 0.0 | 3.61 Comm | 0.01029 | 0.01029 | 0.01029 | 0.0 | 0.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007829 | | | 0.74 Nlocal: 2908 ave 2908 max 2908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12063 ave 12063 max 12063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 473380 ave 473380 max 473380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 473380 Ave neighs/atom = 162.785 Neighbor list builds = 3 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 : 72 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.989 | 6.989 | 6.989 Mbytes Step Temp E_pair E_mol TotEng Press Volume 72 0 -10267.761 0 -10267.761 -5760.5084 34582.688 74 0 -10267.863 0 -10267.863 -2394.83 34497.504 Loop time of 0.0331929 on 1 procs for 2 steps with 2908 atoms 90.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10267.7614283 -10267.8557716 -10267.8628446 Force two-norm initial, final = 116.054 6.23412 Force max component initial, final = 89.2566 5.56744 Final line search alpha, max atom move = 3.73723e-05 0.000208068 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032031 | 0.032031 | 0.032031 | 0.0 | 96.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00027871 | 0.00027871 | 0.00027871 | 0.0 | 0.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008831 | | | 2.66 Nlocal: 2908 ave 2908 max 2908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12043 ave 12043 max 12043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 474524 ave 474524 max 474524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 474524 Ave neighs/atom = 163.179 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 11 36 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.68732 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute pair/local, occasional attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.746 | 6.746 | 6.746 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10267.863 0 -10267.863 -2394.83 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2908 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: 2908 ave 2908 max 2908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12054 ave 12054 max 12054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 480292 ave 480292 max 480292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 480292 Ave neighs/atom = 165.162 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) = 6.746 | 6.746 | 6.746 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 -10267.863 -10267.863 39.872073 138.32528 6.2548558 -2394.83 -2394.83 -129.28328 -7313.5079 258.30131 2.3310333 1215.0361 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2908 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: 2908 ave 2908 max 2908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12054 ave 12054 max 12054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 240146 ave 240146 max 240146 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 480292 ave 480292 max 480292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 480292 Ave neighs/atom = 165.162 Neighbor list builds = 0 Dangerous builds = 0 2908 -10267.8628446178 eV 2.33103332670368 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01