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 = 4.05 4.05 4.05 Created orthogonal box = (0 -51.5522 0) to (36.45 51.5522 5.72757) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.75001 7.00037 5.72757 Created 650 atoms create_atoms CPU = 0.000357866 secs 650 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.75001 7.00037 5.72757 Created 650 atoms create_atoms CPU = 0.000267982 secs 650 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 9 25 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 8.28721 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 20 atoms, new total = 1280 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 9 25 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.28721 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) = 5.065 | 5.065 | 5.065 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4274.7195 0 -4274.7195 -968.83023 50 0 -4292.5806 0 -4292.5806 -7893.6618 Loop time of 0.323536 on 1 procs for 50 steps with 1280 atoms 102.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4274.71949075 -4292.57741519 -4292.58055051 Force two-norm initial, final = 12.0602 0.130542 Force max component initial, final = 2.50323 0.0216714 Final line search alpha, max atom move = 1 0.0216714 Iterations, force evaluations = 50 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31246 | 0.31246 | 0.31246 | 0.0 | 96.58 Neigh | 0.004843 | 0.004843 | 0.004843 | 0.0 | 1.50 Comm | 0.0036752 | 0.0036752 | 0.0036752 | 0.0 | 1.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002559 | | | 0.79 Nlocal: 1280 ave 1280 max 1280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6791 ave 6791 max 6791 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: 178344 ave 178344 max 178344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 178344 Ave neighs/atom = 139.331 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 : 50 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.066 | 5.066 | 5.066 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50 0 -4292.5806 0 -4292.5806 -7893.6618 21525.127 55 0 -4292.9016 0 -4292.9016 -2177.2957 21367.328 Loop time of 0.0350749 on 1 procs for 5 steps with 1280 atoms 85.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4292.58055051 -4292.90160685 -4292.90161886 Force two-norm initial, final = 123.249 0.153891 Force max component initial, final = 88.4633 0.0461945 Final line search alpha, max atom move = 0.00358126 0.000165435 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033588 | 0.033588 | 0.033588 | 0.0 | 95.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00034642 | 0.00034642 | 0.00034642 | 0.0 | 0.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00114 | | | 3.25 Nlocal: 1280 ave 1280 max 1280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6850 ave 6850 max 6850 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: 178656 ave 178656 max 178656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 178656 Ave neighs/atom = 139.575 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 9 25 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.28721 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) = 5.204 | 5.204 | 5.204 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4292.9016 0 -4292.9016 -2177.2957 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1280 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: 1280 ave 1280 max 1280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6850 ave 6850 max 6850 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: 178764 ave 178764 max 178764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 178764 Ave neighs/atom = 139.659 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) = 5.204 | 5.204 | 5.204 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 -4292.9016 -4292.9016 36.312064 103.10439 5.7071874 -2177.2957 -2177.2957 3.4506689 -6533.2622 -2.0755559 2.6468197 616.85364 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1280 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: 1280 ave 1280 max 1280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6850 ave 6850 max 6850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89382 ave 89382 max 89382 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 178764 ave 178764 max 178764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 178764 Ave neighs/atom = 139.659 Neighbor list builds = 0 Dangerous builds = 0 1280 -4292.90161899665 eV 2.64681969352251 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00