LAMMPS (24 Jan 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.0398 4.0398 4.0398 Created orthogonal box = (0 -74.9311 0) to (26.4907 74.9311 5.71314) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.7767 6.96996 5.71314 Created 690 atoms create_atoms CPU = 0.00102401 secs 690 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.7767 6.96996 5.71314 Created 690 atoms create_atoms CPU = 0.000921965 secs 690 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 = 11.7794 ghost atom cutoff = 11.7794 binsize = 5.88971, bins = 5 26 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 11.7794 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 1368 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.7794 ghost atom cutoff = 11.7794 binsize = 5.88971, bins = 5 26 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.7794 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) = 6.794 | 6.794 | 6.794 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3908.2023 0 -3908.2023 2513.0331 153 0 -3941.6163 0 -3941.6163 -3255.1767 Loop time of 3.45552 on 1 procs for 153 steps with 1368 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 = -3908.2022592 -3941.61355932 -3941.61628688 Force two-norm initial, final = 30.3861 0.17999 Force max component initial, final = 8.89719 0.0258279 Final line search alpha, max atom move = 1 0.0258279 Iterations, force evaluations = 153 290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3887 | 3.3887 | 3.3887 | 0.0 | 98.07 Neigh | 0.03368 | 0.03368 | 0.03368 | 0.0 | 0.97 Comm | 0.023963 | 0.023963 | 0.023963 | 0.0 | 0.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009179 | | | 0.27 Nlocal: 1368 ave 1368 max 1368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14278 ave 14278 max 14278 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: 543044 ave 543044 max 543044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543044 Ave neighs/atom = 396.962 Neighbor list builds = 3 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : metal Current step : 153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.795 | 6.795 | 6.795 Mbytes Step Temp E_pair E_mol TotEng Press Volume 153 0 -3941.6163 0 -3941.6163 -3255.1767 22680.935 155 0 -3941.6234 0 -3941.6234 -2579.6549 22660.572 Loop time of 0.0556841 on 1 procs for 2 steps with 1368 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 = -3941.61628688 -3941.62304158 -3941.62338036 Force two-norm initial, final = 18.6517 0.182383 Force max component initial, final = 17.0341 0.0294913 Final line search alpha, max atom move = 0.000361329 1.0656e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054544 | 0.054544 | 0.054544 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0003581 | 0.0003581 | 0.0003581 | 0.0 | 0.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000782 | | | 1.40 Nlocal: 1368 ave 1368 max 1368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14278 ave 14278 max 14278 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: 543080 ave 543080 max 543080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543080 Ave neighs/atom = 396.988 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 = 11.7794 ghost atom cutoff = 11.7794 binsize = 5.88971, bins = 5 26 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.7794 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) = 6.933 | 6.933 | 6.933 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3941.6234 0 -3941.6234 -2579.6549 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1368 atoms 209.7% 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: 1368 ave 1368 max 1368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14278 ave 14278 max 14278 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: 548268 ave 548268 max 548268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548268 Ave neighs/atom = 400.781 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) = 6.933 | 6.933 | 6.933 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 -3941.6234 -3941.6234 26.487479 149.86228 5.7087091 -2579.6549 -2579.6549 -1.0022553 -7735.8789 -2.0835123 2.581654 682.54148 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1368 atoms 139.8% 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: 1368 ave 1368 max 1368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14278 ave 14278 max 14278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 274134 ave 274134 max 274134 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548268 ave 548268 max 548268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548268 Ave neighs/atom = 400.781 Neighbor list builds = 0 Dangerous builds = 0 1368 -3941.62338035967 eV 2.58165398305765 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03