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 = 2.81696 2.81696 2.81696 Created orthogonal box = (0 -45.7729 0) to (16.1822 45.7729 3.98378) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.41332 4.85441 3.98378 Created 265 atoms create_atoms CPU = 0.000442982 secs 265 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.41332 4.85441 3.98378 Created 265 atoms create_atoms CPU = 0.000283003 secs 265 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 = 5 23 1 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 0 atoms, new total = 530 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 = 5 23 1 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) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1947.7095 0 -1947.7095 101462.58 246 0 -2119.8011 0 -2119.8011 104960.18 Loop time of 1.0673 on 1 procs for 246 steps with 530 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1947.7094569 -2119.79922307 -2119.80111707 Force two-norm initial, final = 263.678 0.158426 Force max component initial, final = 69.1555 0.0470094 Final line search alpha, max atom move = 1 0.0470094 Iterations, force evaluations = 246 479 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.039 | 1.039 | 1.039 | 0.0 | 97.35 Neigh | 0.006676 | 0.006676 | 0.006676 | 0.0 | 0.63 Comm | 0.015054 | 0.015054 | 0.015054 | 0.0 | 1.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006525 | | | 0.61 Nlocal: 530 ave 530 max 530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5720 ave 5720 max 5720 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: 98312 ave 98312 max 98312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98312 Ave neighs/atom = 185.494 Neighbor list builds = 3 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 : 246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.924 | 4.924 | 4.924 Mbytes Step Temp E_pair E_mol TotEng Press Volume 246 0 -2119.8011 0 -2119.8011 104960.18 5901.6116 337 0 -2133.6348 0 -2133.6348 2723.798 6211.032 Loop time of 0.236637 on 1 procs for 91 steps with 530 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 = -2119.80111707 -2133.63308873 -2133.63483736 Force two-norm initial, final = 611.344 5.29431 Force max component initial, final = 465.867 2.82906 Final line search alpha, max atom move = 0.000179448 0.000507669 Iterations, force evaluations = 91 112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22401 | 0.22401 | 0.22401 | 0.0 | 94.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0030708 | 0.0030708 | 0.0030708 | 0.0 | 1.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009552 | | | 4.04 Nlocal: 530 ave 530 max 530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5720 ave 5720 max 5720 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: 98326 ave 98326 max 98326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98326 Ave neighs/atom = 185.521 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 = 5 23 2 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) = 4.67 | 4.67 | 4.67 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2133.6348 0 -2133.6348 2723.798 Loop time of 9.53674e-07 on 1 procs for 0 steps with 530 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: 530 ave 530 max 530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5730 ave 5730 max 5730 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: 94828 ave 94828 max 94828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 94828 Ave neighs/atom = 178.921 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) = 4.67 | 4.67 | 4.67 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 -2133.6348 -2133.6348 16.478565 91.545853 4.1172355 2723.798 2723.798 -743.14152 9337.1174 -422.58187 2.3511115 2894.6276 Loop time of 9.53674e-07 on 1 procs for 0 steps with 530 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: 530 ave 530 max 530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5730 ave 5730 max 5730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47414 ave 47414 max 47414 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 94828 ave 94828 max 94828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 94828 Ave neighs/atom = 178.921 Neighbor list builds = 0 Dangerous builds = 0 530 -2133.6348373634 eV 2.35111145912837 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01