LAMMPS (24 Dec 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 = 3.6239511 3.6239511 3.6239511 Created orthogonal box = (0.0000000 -51.254032 0.0000000) to (25.625204 51.254032 3.6239511) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.1000326 4.1000326 3.6239511 Created 402 atoms create_atoms CPU = 0.020 seconds 402 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.1000326 4.1000326 3.6239511 Created 402 atoms create_atoms CPU = 0.000 seconds 402 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 ghost atom cutoff = 7 binsize = 3.5, bins = 8 30 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 792 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 8 30 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.941 | 4.941 | 4.941 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3289.9986 0 -3289.9986 1747.4113 41 0 -3308.5338 0 -3308.5338 -12301.59 Loop time of 2.38726 on 1 procs for 41 steps with 792 atoms 66.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3289.99858746994 -3308.53063209301 -3308.53382956705 Force two-norm initial, final = 24.999035 0.16235517 Force max component initial, final = 7.4704766 0.031317112 Final line search alpha, max atom move = 1.0000000 0.031317112 Iterations, force evaluations = 41 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3812 | 2.3812 | 2.3812 | 0.0 | 99.75 Neigh | 0.0021274 | 0.0021274 | 0.0021274 | 0.0 | 0.09 Comm | 0.0023566 | 0.0023566 | 0.0023566 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001594 | | | 0.07 Nlocal: 792.000 ave 792 max 792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5490.00 ave 5490 max 5490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 104676.0 ave 104676 max 104676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 104676 Ave neighs/atom = 132.16667 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Setting up cg style minimization ... Unit style : metal Current step : 41 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.941 | 4.941 | 4.941 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41 0 -3308.5338 0 -3308.5338 -12301.59 9519.3586 159 0 -3318.4165 0 -3318.4165 19651.23 9313.6504 Loop time of 4.32409 on 1 procs for 118 steps with 792 atoms 72.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3308.53382956705 -3318.41404749808 -3318.41648366753 Force two-norm initial, final = 109.40795 5.8871411 Force max component initial, final = 108.54024 3.2100693 Final line search alpha, max atom move = 0.00016760200 0.00053801406 Iterations, force evaluations = 118 128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2793 | 4.2793 | 4.2793 | 0.0 | 98.96 Neigh | 0.0058548 | 0.0058548 | 0.0058548 | 0.0 | 0.14 Comm | 0.0041401 | 0.0041401 | 0.0041401 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0348 | | | 0.80 Nlocal: 792.000 ave 792 max 792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5636.00 ave 5636 max 5636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 100848.0 ave 100848 max 100848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 100848 Ave neighs/atom = 127.33333 Neighbor list builds = 2 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 ghost atom cutoff = 7 binsize = 3.5, bins = 7 30 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.081 | 5.081 | 5.081 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3318.4165 0 -3318.4165 19651.23 Loop time of 2.10002e-06 on 1 procs for 0 steps with 792 atoms 142.9% 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 | | 2.1e-06 | | |100.00 Nlocal: 792.000 ave 792 max 792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5656.00 ave 5656 max 5656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 100196.0 ave 100196 max 100196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 100196 Ave neighs/atom = 126.51010 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) = 5.081 | 5.081 | 5.081 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 -3318.4165 -3318.4165 23.387852 102.50806 3.884826 19651.23 19651.23 -503.99687 59805.063 -347.37737 2.2426519 276.76978 Loop time of 2.40002e-06 on 1 procs for 0 steps with 792 atoms 166.7% 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 | | 2.4e-06 | | |100.00 Nlocal: 792.000 ave 792 max 792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5656.00 ave 5656 max 5656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50098.0 ave 50098 max 50098 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 100196.0 ave 100196 max 100196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 100196 Ave neighs/atom = 126.51010 Neighbor list builds = 0 Dangerous builds = 0 792 -3318.41648366754 eV 2.24265192406808 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07