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 = 3.52422 3.52422 3.52422 Created orthogonal box = (0 -56.8299 0) to (28.4132 56.8299 3.52422) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.80838 4.80838 3.52422 Created 522 atoms create_atoms CPU = 0.000195026 secs 522 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.80838 4.80838 3.52422 Created 522 atoms create_atoms CPU = 0.000117064 secs 522 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 = 6.31717 ghost atom cutoff = 6.31717 binsize = 3.15858, bins = 9 36 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 6.31717 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 1032 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 = 6.31717 ghost atom cutoff = 6.31717 binsize = 3.15858, bins = 9 36 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.31717 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) = 4.616 | 4.616 | 4.616 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4570.9728 0 -4570.9728 4737.1922 29 0 -4586.1925 0 -4586.1925 261.6166 Loop time of 0.108769 on 1 procs for 29 steps with 1032 atoms 101.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4570.97281223 -4586.18835483 -4586.19250869 Force two-norm initial, final = 35.4109 0.271533 Force max component initial, final = 11.5495 0.0715185 Final line search alpha, max atom move = 1 0.0715185 Iterations, force evaluations = 29 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10571 | 0.10571 | 0.10571 | 0.0 | 97.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018485 | 0.0018485 | 0.0018485 | 0.0 | 1.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00121 | | | 1.11 Nlocal: 1032 ave 1032 max 1032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6409 ave 6409 max 6409 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: 88504 ave 88504 max 88504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88504 Ave neighs/atom = 85.7597 Neighbor list builds = 0 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 : 29 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.616 | 4.616 | 4.616 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29 0 -4586.1925 0 -4586.1925 261.6166 11381.237 31 0 -4586.2055 0 -4586.2055 554.81411 11379.667 Loop time of 0.00652289 on 1 procs for 2 steps with 1032 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4586.19250869 -4586.20466297 -4586.20548732 Force two-norm initial, final = 16.2975 3.23622 Force max component initial, final = 13.6318 3.05543 Final line search alpha, max atom move = 0.000204206 0.000623937 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0060933 | 0.0060933 | 0.0060933 | 0.0 | 93.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00011444 | 0.00011444 | 0.00011444 | 0.0 | 1.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003152 | | | 4.83 Nlocal: 1032 ave 1032 max 1032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6409 ave 6409 max 6409 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: 88320 ave 88320 max 88320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88320 Ave neighs/atom = 85.5814 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 = 6.31717 ghost atom cutoff = 6.31717 binsize = 3.15858, bins = 10 36 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.31717 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) = 4.755 | 4.755 | 4.755 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4586.2055 0 -4586.2055 554.81411 Loop time of 0 on 1 procs for 0 steps with 1032 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 | | 0 | | | 0.00 Nlocal: 1032 ave 1032 max 1032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6409 ave 6409 max 6409 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: 88312 ave 88312 max 88312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88312 Ave neighs/atom = 85.5736 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) = 4.755 | 4.755 | 4.755 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 -4586.2055 -4586.2055 28.440495 113.65974 3.5203491 554.81411 554.81411 -145.26756 2239.4206 -429.71067 2.2769886 381.16023 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1032 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: 1032 ave 1032 max 1032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6409 ave 6409 max 6409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44156 ave 44156 max 44156 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 88312 ave 88312 max 88312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88312 Ave neighs/atom = 85.5736 Neighbor list builds = 0 Dangerous builds = 0 1032 -4586.20548732317 eV 2.27698864788291 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00