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 = 3.63909 3.63909 3.63909 Created orthogonal box = (0 -41.1752 0) to (17.8278 41.1752 6.30308) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.9426 5.14645 6.30308 Created 396 atoms create_atoms CPU = 0.000183105 secs 396 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.9426 5.14645 6.30308 Created 396 atoms create_atoms CPU = 0.000113964 secs 396 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 21 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 26 atoms, new total = 766 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 ghost atom cutoff = 8 binsize = 4, bins = 5 21 2 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) = 4.993 | 4.993 | 4.993 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2450.7671 0 -2450.7671 49926.422 92 0 -2502.8943 0 -2502.8943 2602.543 Loop time of 0.504627 on 1 procs for 92 steps with 766 atoms 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2450.76706032 -2502.89199175 -2502.89428118 Force two-norm initial, final = 99.1734 0.126308 Force max component initial, final = 17.0581 0.0102318 Final line search alpha, max atom move = 1 0.0102318 Iterations, force evaluations = 92 162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48427 | 0.48427 | 0.48427 | 0.0 | 95.97 Neigh | 0.011158 | 0.011158 | 0.011158 | 0.0 | 2.21 Comm | 0.0058317 | 0.0058317 | 0.0058317 | 0.0 | 1.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003364 | | | 0.67 Nlocal: 766 ave 766 max 766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 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: 134424 ave 134424 max 134424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134424 Ave neighs/atom = 175.488 Neighbor list builds = 3 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 : 92 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.993 | 4.993 | 4.993 Mbytes Step Temp E_pair E_mol TotEng Press Volume 92 0 -2502.8943 0 -2502.8943 2602.543 9253.736 96 0 -2502.933 0 -2502.933 146.49319 9269.7734 Loop time of 0.0176289 on 1 procs for 4 steps with 766 atoms 56.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2502.89428118 -2502.93296273 -2502.93300766 Force two-norm initial, final = 32.2844 0.143629 Force max component initial, final = 32.2018 0.019637 Final line search alpha, max atom move = 0.000837776 1.64514e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016902 | 0.016902 | 0.016902 | 0.0 | 95.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 1.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000535 | | | 3.03 Nlocal: 766 ave 766 max 766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5678 ave 5678 max 5678 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: 134424 ave 134424 max 134424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134424 Ave neighs/atom = 175.488 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 21 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) = 5.131 | 5.131 | 5.131 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2502.933 0 -2502.933 146.49319 Loop time of 9.53674e-07 on 1 procs for 0 steps with 766 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: 766 ave 766 max 766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5666 ave 5666 max 5666 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: 134370 ave 134370 max 134370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134370 Ave neighs/atom = 175.418 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) = 5.131 | 5.131 | 5.131 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 -2502.933 -2502.933 17.814762 82.350428 6.3186343 146.49319 146.49319 -3.3915482 444.91722 -2.0461176 2.290755 462.16293 Loop time of 9.53674e-07 on 1 procs for 0 steps with 766 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: 766 ave 766 max 766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5666 ave 5666 max 5666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 67185 ave 67185 max 67185 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134370 ave 134370 max 134370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134370 Ave neighs/atom = 175.418 Neighbor list builds = 0 Dangerous builds = 0 766 -2502.93300766239 eV 2.29075496155551 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00