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 = 4.08165 4.08165 4.08165 Created orthogonal box = (0 -63.3684 0) to (63.3643 63.3684 4.08165) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.99553 4.99553 4.08165 Created 966 atoms create_atoms CPU = 0.000252962 secs 966 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.99553 4.99553 4.08165 Created 966 atoms create_atoms CPU = 0.000148058 secs 966 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 = 12.1025 ghost atom cutoff = 12.1025 binsize = 6.05125, bins = 11 21 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 12.1025 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 28 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 = 12.1025 ghost atom cutoff = 12.1025 binsize = 6.05125, bins = 11 21 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1025 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) = 11.91 | 11.91 | 11.91 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6790.7264 0 -6790.7264 -2394.6654 459 0 -6802.4848 0 -6802.4848 -6943.9185 Loop time of 20.0469 on 1 procs for 459 steps with 1904 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6790.72644183 -6802.48475928 -6802.48475928 Force two-norm initial, final = 9.19838 1.09026e-06 Force max component initial, final = 1.87182 2.81937e-07 Final line search alpha, max atom move = 1 2.81937e-07 Iterations, force evaluations = 459 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.876 | 19.876 | 19.876 | 0.0 | 99.15 Neigh | 0.029861 | 0.029861 | 0.029861 | 0.0 | 0.15 Comm | 0.09982 | 0.09982 | 0.09982 | 0.0 | 0.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04069 | | | 0.20 Nlocal: 1904 ave 1904 max 1904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19978 ave 19978 max 19978 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: 809988 ave 809988 max 809988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 809988 Ave neighs/atom = 425.414 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 : 459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.91 | 11.91 | 11.91 Mbytes Step Temp E_pair E_mol TotEng Press Volume 459 0 -6802.4848 0 -6802.4848 -6943.9185 32778.107 1459 0 -6802.9 0 -6802.9 -1108.7548 32571.519 Loop time of 45.0517 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 = -6802.48475928 -6802.89997164 -6802.89997169 Force two-norm initial, final = 184.436 0.0225225 Force max component initial, final = 134.175 0.0115855 Final line search alpha, max atom move = 0.0478563 0.000554438 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.223 | 44.223 | 44.223 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20208 | 0.20208 | 0.20208 | 0.0 | 0.45 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.6267 | | | 1.39 Nlocal: 1904 ave 1904 max 1904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19985 ave 19985 max 19985 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: 810136 ave 810136 max 810136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 810136 Ave neighs/atom = 425.492 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 = 12.1025 ghost atom cutoff = 12.1025 binsize = 6.05125, bins = 11 21 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1025 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) = 11.42 | 11.42 | 11.42 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6802.9 0 -6802.9 -1108.7548 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: 19999 ave 19999 max 19999 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: 810776 ave 810776 max 810776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 810776 Ave neighs/atom = 425.828 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) = 11.42 | 11.42 | 11.42 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 -6802.9 -6802.9 63.193324 126.73681 4.0669051 -1108.7548 -1108.7548 -0.56834491 -3325.2071 -0.48909924 2.4623901 1072.7234 Loop time of 2.14577e-06 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 | | 2.146e-06 | | |100.00 Nlocal: 1904 ave 1904 max 1904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19999 ave 19999 max 19999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 405388 ave 405388 max 405388 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 810776 ave 810776 max 810776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 810776 Ave neighs/atom = 425.828 Neighbor list builds = 0 Dangerous builds = 0 1904 -6802.89997168634 eV 2.46239012748344 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:05