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 = 3.58787 3.58787 3.58787 Created orthogonal box = (0 -42.4558 0) to (51.9932 42.4558 8.78845) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.94208 5.45815 5.85897 Created 1687 atoms create_atoms CPU = 0.000792027 secs 1687 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.94208 5.45815 5.85897 Created 1687 atoms create_atoms CPU = 0.00067687 secs 1687 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 = 8.29999 ghost atom cutoff = 8.29999 binsize = 4.14999, bins = 13 21 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 8.29999 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 62 atoms, new total = 3312 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 = 8.29999 ghost atom cutoff = 8.29999 binsize = 4.14999, bins = 13 21 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.29999 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) = 7.454 | 7.454 | 7.454 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11525.762 0 -11525.762 5639.6522 52 0 -11619.04 0 -11619.04 -13093.227 Loop time of 3.93057 on 1 procs for 52 steps with 3312 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11525.7621193 -11619.0309075 -11619.0397455 Force two-norm initial, final = 75.6067 0.270822 Force max component initial, final = 6.2855 0.0289075 Final line search alpha, max atom move = 1 0.0289075 Iterations, force evaluations = 52 94 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9042 | 3.9042 | 3.9042 | 0.0 | 99.33 Neigh | 0.012817 | 0.012817 | 0.012817 | 0.0 | 0.33 Comm | 0.0069814 | 0.0069814 | 0.0069814 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006581 | | | 0.17 Nlocal: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11830 ave 11830 max 11830 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: 659438 ave 659438 max 659438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 659438 Ave neighs/atom = 199.106 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 : 52 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.454 | 7.454 | 7.454 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52 0 -11619.04 0 -11619.04 -13093.227 38799.487 57 0 -11620.099 0 -11620.099 -2836.6072 38513.364 Loop time of 0.368189 on 1 procs for 5 steps with 3312 atoms 97.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11619.0397455 -11620.0989694 -11620.0994328 Force two-norm initial, final = 402.997 0.346158 Force max component initial, final = 289.098 0.0479652 Final line search alpha, max atom move = 0.000240524 1.15368e-05 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36545 | 0.36545 | 0.36545 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0005362 | 0.0005362 | 0.0005362 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002208 | | | 0.60 Nlocal: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11459 ave 11459 max 11459 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: 660088 ave 660088 max 660088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 660088 Ave neighs/atom = 199.302 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 = 8.29999 ghost atom cutoff = 8.29999 binsize = 4.14999, bins = 13 21 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.29999 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) = 7.589 | 7.589 | 7.589 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11620.099 0 -11620.099 -2836.6072 Loop time of 1.19209e-06 on 1 procs for 0 steps with 3312 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: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11467 ave 11467 max 11467 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: 660576 ave 660576 max 660576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 660576 Ave neighs/atom = 199.449 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) = 7.589 | 7.589 | 7.589 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 -11620.099 -11620.099 51.814612 84.91167 8.7537033 -2836.6072 -2836.6072 -1.9885243 -8506.7116 -1.121345 2.391663 1578.5746 Loop time of 1.90735e-06 on 1 procs for 0 steps with 3312 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: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11467 ave 11467 max 11467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 330288 ave 330288 max 330288 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 660576 ave 660576 max 660576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 660576 Ave neighs/atom = 199.449 Neighbor list builds = 0 Dangerous builds = 0 3312 -11620.0994328434 eV 2.3916629773082 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04