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 = 3.99461 3.99461 3.99461 Created orthogonal box = (0 -48.271 0) to (59.1148 48.271 9.78475) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.66854 5.95073 6.52317 Created 1758 atoms create_atoms CPU = 0.000752211 secs 1758 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.66854 5.95073 6.52317 Created 1758 atoms create_atoms CPU = 0.000617027 secs 1758 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 = 7.6001 ghost atom cutoff = 7.6001 binsize = 3.80005, bins = 16 26 3 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 7.6001 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 3492 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 = 7.6001 ghost atom cutoff = 7.6001 binsize = 3.80005, bins = 16 26 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6001 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) = 6.523 | 6.523 | 6.523 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11357.874 0 -11357.874 5437.783 53 0 -11445.915 0 -11445.915 -467.43739 Loop time of 1.87093 on 1 procs for 53 steps with 3492 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11357.8742302 -11445.9056068 -11445.9153957 Force two-norm initial, final = 47.8264 0.211639 Force max component initial, final = 5.11539 0.01379 Final line search alpha, max atom move = 1 0.01379 Iterations, force evaluations = 53 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8322 | 1.8322 | 1.8322 | 0.0 | 97.93 Neigh | 0.026994 | 0.026994 | 0.026994 | 0.0 | 1.44 Comm | 0.0053179 | 0.0053179 | 0.0053179 | 0.0 | 0.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00645 | | | 0.34 Nlocal: 3492 ave 3492 max 3492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9593 ave 9593 max 9593 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: 456108 ave 456108 max 456108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 456108 Ave neighs/atom = 130.615 Neighbor list builds = 2 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 : 53 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.524 | 6.524 | 6.524 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53 0 -11445.915 0 -11445.915 -467.43739 55842.218 54 0 -11445.924 0 -11445.924 -205.02861 55804.939 Loop time of 0.051662 on 1 procs for 1 steps with 3492 atoms 96.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11445.9153957 -11445.9153957 -11445.9236933 Force two-norm initial, final = 19.1696 4.65874 Force max component initial, final = 18.8112 4.56428 Final line search alpha, max atom move = 5.31598e-05 0.000242636 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051055 | 0.051055 | 0.051055 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004599 | | | 0.89 Nlocal: 3492 ave 3492 max 3492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9591 ave 9591 max 9591 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: 457800 ave 457800 max 457800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 457800 Ave neighs/atom = 131.1 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 = 7.6001 ghost atom cutoff = 7.6001 binsize = 3.80005, bins = 16 26 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6001 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) = 6.661 | 6.661 | 6.661 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11445.924 0 -11445.924 -205.02861 Loop time of 2.14577e-06 on 1 procs for 0 steps with 3492 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 | | 2.146e-06 | | |100.00 Nlocal: 3492 ave 3492 max 3492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9591 ave 9591 max 9591 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: 457908 ave 457908 max 457908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 457908 Ave neighs/atom = 131.131 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) = 6.661 | 6.661 | 6.661 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 -11445.924 -11445.924 59.065743 96.542062 9.7863422 -205.02861 -205.02861 26.063969 -772.21282 131.06302 2.5947785 1698.3815 Loop time of 1.90735e-06 on 1 procs for 0 steps with 3492 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 | | 1.907e-06 | | |100.00 Nlocal: 3492 ave 3492 max 3492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9591 ave 9591 max 9591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 228954 ave 228954 max 228954 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 457908 ave 457908 max 457908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 457908 Ave neighs/atom = 131.131 Neighbor list builds = 0 Dangerous builds = 0 3492 -11445.923693342 eV 2.59477848698135 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02