LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.04976 4.04976 4.04976 Created orthogonal box = (0 -61.821 0) to (61.817 61.821 4.04976) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.57149 5.57149 4.04976 Created 934 atoms 934 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.57149 5.57149 4.04976 Created 934 atoms 934 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 = 8.6825 ghost atom cutoff = 8.6825 binsize = 4.34125, bins = 15 29 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: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Deleted 28 atoms, new total = 1840 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../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 = 8.6825 ghost atom cutoff = 8.6825 binsize = 4.34125, bins = 15 29 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 5.543 | 5.543 | 5.543 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6069.5382 0 -6069.5382 705.67728 166 0 -6091.1105 0 -6091.1105 -6125.6897 Loop time of 1.88607 on 1 procs for 166 steps with 1840 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -6069.53818545 -6091.110526 -6091.110526 Force two-norm initial, final = 25.5575 0.0295666 Force max component initial, final = 5.68381 0.00639783 Final line search alpha, max atom move = 7.62939e-06 4.88116e-08 Iterations, force evaluations = 166 340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8342 | 1.8342 | 1.8342 | 0.0 | 97.25 Neigh | 0.027835 | 0.027835 | 0.027835 | 0.0 | 1.48 Comm | 0.012799 | 0.012799 | 0.012799 | 0.0 | 0.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01119 | | | 0.59 Nlocal: 1840 ave 1840 max 1840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11580 ave 11580 max 11580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 267357 ave 267357 max 267357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 267357 Ave neighs/atom = 145.303 Neighbor list builds = 5 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.544 | 5.544 | 5.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 166 0 -6091.1105 0 -6091.1105 -6125.6897 30953.044 172 0 -6091.4576 0 -6091.4576 -1176.1548 30749.16 Loop time of 0.234931 on 1 procs for 6 steps with 1840 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -6091.110526 -6091.45763666 -6091.45763666 Force two-norm initial, final = 145.433 1.63202 Force max component initial, final = 105.525 1.54467 Final line search alpha, max atom move = 2.46958e-09 3.8147e-09 Iterations, force evaluations = 6 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2283 | 0.2283 | 0.2283 | 0.0 | 97.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013525 | 0.0013525 | 0.0013525 | 0.0 | 0.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005281 | | | 2.25 Nlocal: 1840 ave 1840 max 1840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11570 ave 11570 max 11570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 267823 ave 267823 max 267823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 267823 Ave neighs/atom = 145.556 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (../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 = 8.6825 ghost atom cutoff = 8.6825 binsize = 4.34125, bins = 15 29 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff 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) = 5.681 | 5.681 | 5.681 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6091.4576 0 -6091.4576 -1176.1548 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1840 atoms 0.0% CPU use with 1 MPI tasks x no 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: 1840 ave 1840 max 1840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11570 ave 11570 max 11570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 268536 ave 268536 max 268536 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 268536 Ave neighs/atom = 145.943 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (../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) = 5.681 | 5.681 | 5.681 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -6091.4576 61.702046 123.64201 4.0305807 -1176.1548 80.335079 -3582.3267 -26.472655 -6091.4576 2.5882032 915.78979 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1840 atoms 0.0% CPU use with 1 MPI tasks x no 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: 1840 ave 1840 max 1840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11570 ave 11570 max 11570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 268536 ave 268536 max 268536 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 317484 ave 317484 max 317484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 317484 Ave neighs/atom = 172.546 Neighbor list builds = 0 Dangerous builds = 0 -6091.45763666205 1840 2.58820317770534 This indicates that LAMMPS ran successfully Total wall time: 0:00:02