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 -53.5007 0) to (43.6802 53.5007 8.85491) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.38523 5.12986 5.90327 Created 1757 atoms create_atoms CPU = 0.000732899 secs 1757 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.38523 5.12986 5.90327 Created 1757 atoms create_atoms CPU = 0.000597 secs 1757 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 = 6.95 ghost atom cutoff = 6.95 binsize = 3.475, bins = 13 31 3 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 6.95 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 42 atoms, new total = 3472 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 = 6.95 ghost atom cutoff = 6.95 binsize = 3.475, bins = 13 31 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.95 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) = 6.561 | 6.561 | 6.561 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12183.985 0 -12183.985 2884.4098 56 0 -12247.147 0 -12247.147 -6610.5294 Loop time of 0.806451 on 1 procs for 56 steps with 3472 atoms 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12183.9846384 -12247.1352847 -12247.1466683 Force two-norm initial, final = 55.4618 0.349685 Force max component initial, final = 7.77343 0.0497579 Final line search alpha, max atom move = 1 0.0497579 Iterations, force evaluations = 56 103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77835 | 0.77835 | 0.77835 | 0.0 | 96.52 Neigh | 0.014233 | 0.014233 | 0.014233 | 0.0 | 1.76 Comm | 0.0065408 | 0.0065408 | 0.0065408 | 0.0 | 0.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007329 | | | 0.91 Nlocal: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9818 ave 9818 max 9818 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: 457970 ave 457970 max 457970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 457970 Ave neighs/atom = 131.904 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 : 56 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.561 | 6.561 | 6.561 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56 0 -12247.147 0 -12247.147 -6610.5294 41386.465 59 0 -12247.471 0 -12247.471 -1002.6156 41215.8 Loop time of 0.0297942 on 1 procs for 3 steps with 3472 atoms 100.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12247.1466683 -12247.4675467 -12247.4708449 Force two-norm initial, final = 224.59 8.52633 Force max component initial, final = 164.854 8.4255 Final line search alpha, max atom move = 5.14652e-05 0.00043362 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028642 | 0.028642 | 0.028642 | 0.0 | 96.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009024 | | | 3.03 Nlocal: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9843 ave 9843 max 9843 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: 458498 ave 458498 max 458498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 458498 Ave neighs/atom = 132.056 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 = 6.95 ghost atom cutoff = 6.95 binsize = 3.475, bins = 13 31 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.95 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) = 6.699 | 6.699 | 6.699 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12247.471 0 -12247.471 -1002.6156 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3472 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: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9849 ave 9849 max 9849 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: 458634 ave 458634 max 458634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 458634 Ave neighs/atom = 132.095 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) = 6.699 | 6.699 | 6.699 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 -12247.471 -12247.471 43.578361 107.00146 8.8390002 -1002.6156 -1002.6156 -48.175472 -3286.6062 326.93494 2.2874124 1498.3172 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3472 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: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9849 ave 9849 max 9849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 229317 ave 229317 max 229317 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 458634 ave 458634 max 458634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 458634 Ave neighs/atom = 132.095 Neighbor list builds = 0 Dangerous builds = 0 3472 -12247.4708449258 eV 2.28741238655345 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00