LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.98756 3.98756 3.98756 Created orthogonal box = (0 -61.9075 0) to (61.9036 61.9075 3.98756) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.88036 4.88036 3.98756 Created 965 atoms create_atoms CPU = 0.000349045 secs 965 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.88036 4.88036 3.98756 Created 965 atoms create_atoms CPU = 0.000221968 secs 965 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 = 16 31 1 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 = 1904 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 = 16 31 1 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) = 5.611 | 5.611 | 5.611 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6408.3698 0 -6408.3698 -805.12432 420 0 -6428.4978 0 -6428.4978 -7265.6071 Loop time of 4.25391 on 1 procs for 420 steps with 1904 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6408.36980408 -6428.49783754 -6428.49783754 Force two-norm initial, final = 18.1831 3.44362e-07 Force max component initial, final = 3.73028 6.39142e-08 Final line search alpha, max atom move = 1 6.39142e-08 Iterations, force evaluations = 420 825 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1609 | 4.1609 | 4.1609 | 0.0 | 97.81 Neigh | 0.011654 | 0.011654 | 0.011654 | 0.0 | 0.27 Comm | 0.050338 | 0.050338 | 0.050338 | 0.0 | 1.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03097 | | | 0.73 Nlocal: 1904 ave 1904 max 1904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11576 ave 11576 max 11576 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: 260908 ave 260908 max 260908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 260908 Ave neighs/atom = 137.032 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 : 420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.611 | 5.611 | 5.611 Mbytes Step Temp E_pair E_mol TotEng Press Volume 420 0 -6428.4978 0 -6428.4978 -7265.6071 30563.017 1420 0 -6428.9734 0 -6428.9734 -749.03182 30344.233 Loop time of 11.1716 on 1 procs for 1000 steps with 1904 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -6428.49783754 -6428.97341037 -6428.97341144 Force two-norm initial, final = 186.114 0.148919 Force max component initial, final = 138.174 0.113641 Final line search alpha, max atom move = 0.0153756 0.0017473 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.628 | 10.628 | 10.628 | 0.0 | 95.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11825 | 0.11825 | 0.11825 | 0.0 | 1.06 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4249 | | | 3.80 Nlocal: 1904 ave 1904 max 1904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11601 ave 11601 max 11601 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: 260980 ave 260980 max 260980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 260980 Ave neighs/atom = 137.069 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) 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 = 16 31 1 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) = 5.749 | 5.749 | 5.749 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6428.9734 0 -6428.9734 -749.03182 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1904 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: 1904 ave 1904 max 1904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11611 ave 11611 max 11611 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: 261520 ave 261520 max 261520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 261520 Ave neighs/atom = 137.353 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.749 | 5.749 | 5.749 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 -6428.9734 -6428.9734 61.578386 123.81509 3.9799196 -749.03182 -749.03182 -2.3199186 -2238.7868 -5.9887457 2.5384107 950.63479 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1904 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: 1904 ave 1904 max 1904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11611 ave 11611 max 11611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 130760 ave 130760 max 130760 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 261520 ave 261520 max 261520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 261520 Ave neighs/atom = 137.353 Neighbor list builds = 0 Dangerous builds = 0 1904 -2982.73341143688 eV 2.53841071221648 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:15