LAMMPS (19 Mar 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.54837 3.54837 3.54837 Created orthogonal box = (0 -52.5147 0) to (42.8752 52.5147 8.69171) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.28598 5.03531 5.79447 Created 1757 atoms create_atoms CPU = 0.000827074 secs 1757 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.28598 5.03531 5.79447 Created 1757 atoms create_atoms CPU = 0.000696182 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 27 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 26 atoms, new total = 3488 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 27 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 7.899 | 7.899 | 7.899 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13881.187 0 -13881.187 24951.14 179 0 -14068.934 0 -14068.934 11092.113 Loop time of 3.99821 on 1 procs for 179 steps with 3488 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13881.1873291 -14068.9233449 -14068.933502 Force two-norm initial, final = 175.442 0.393811 Force max component initial, final = 22.0077 0.0619976 Final line search alpha, max atom move = 1 0.0619976 Iterations, force evaluations = 179 338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9021 | 3.9021 | 3.9021 | 0.0 | 97.60 Neigh | 0.053295 | 0.053295 | 0.053295 | 0.0 | 1.33 Comm | 0.022403 | 0.022403 | 0.022403 | 0.0 | 0.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02041 | | | 0.51 Nlocal: 3488 ave 3488 max 3488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12139 ave 12139 max 12139 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: 686752 ave 686752 max 686752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 686752 Ave neighs/atom = 196.89 Neighbor list builds = 4 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Setting up cg style minimization ... Unit style : metal Current step : 179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.899 | 7.899 | 7.899 Mbytes Step Temp E_pair E_mol TotEng Press Volume 179 0 -14068.934 0 -14068.934 11092.113 39140.074 182 0 -14069.371 0 -14069.371 2026.4238 39275.575 Loop time of 0.0636458 on 1 procs for 3 steps with 3488 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -14068.933502 -14069.3710178 -14069.3710703 Force two-norm initial, final = 360.11 0.825162 Force max component initial, final = 265.405 0.393289 Final line search alpha, max atom move = 0.000621602 0.000244469 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.062087 | 0.062087 | 0.062087 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00033474 | 0.00033474 | 0.00033474 | 0.0 | 0.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001224 | | | 1.92 Nlocal: 3488 ave 3488 max 3488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12138 ave 12138 max 12138 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: 686842 ave 686842 max 686842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 686842 Ave neighs/atom = 196.916 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 ghost atom cutoff = 8 binsize = 4, bins = 11 27 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 7.652 | 7.652 | 7.652 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14069.371 0 -14069.371 2026.4238 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3488 atoms 209.7% 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: 3488 ave 3488 max 3488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12126 ave 12126 max 12126 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: 684848 ave 684848 max 684848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 684848 Ave neighs/atom = 196.344 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) = 7.652 | 7.652 | 7.652 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 -14069.371 -14069.371 42.947759 105.02938 8.7070542 2026.4238 2026.4238 -16.070674 6097.8291 -2.4870603 2.3065522 1731.915 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3488 atoms 314.6% 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: 3488 ave 3488 max 3488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12126 ave 12126 max 12126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342424 ave 342424 max 342424 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 684848 ave 684848 max 684848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 684848 Ave neighs/atom = 196.344 Neighbor list builds = 0 Dangerous builds = 0 3488 -14069.3710702772 eV 2.30655221267657 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04