LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.0497 4.0497 4.0497 Created orthogonal box = (0 -73.3472 0) to (36.6716 73.3472 4.0497) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.47214 4.47214 4.0497 Created 658 atoms 658 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.47214 4.47214 4.0497 Created 658 atoms 658 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 = 7.60004 ghost atom cutoff = 7.60004 binsize = 3.80002, bins = 10 39 2 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 16 atoms, new total = 1300 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 = 7.60004 ghost atom cutoff = 7.60004 binsize = 3.80002, bins = 10 39 2 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) = 5.012 | 5.012 | 5.012 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4362.3865 0 -4362.3865 270.00217 356 0 -4372.8309 0 -4372.8309 -4108.0777 Loop time of 2.09688 on 1 procs for 356 steps with 1300 atoms 86.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4362.38646839 -4372.83087961 -4372.83087961 Force two-norm initial, final = 22.7469 4.3361e-06 Force max component initial, final = 6.92765 8.21584e-07 Final line search alpha, max atom move = 1 8.21584e-07 Iterations, force evaluations = 356 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0539 | 2.0539 | 2.0539 | 0.0 | 97.95 Neigh | 0.0036941 | 0.0036941 | 0.0036941 | 0.0 | 0.18 Comm | 0.02127 | 0.02127 | 0.02127 | 0.0 | 1.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01797 | | | 0.86 Nlocal: 1300 ave 1300 max 1300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8716 ave 8716 max 8716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 130963 ave 130963 max 130963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130963 Ave neighs/atom = 100.741 Neighbor list builds = 1 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 : 356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.012 | 5.012 | 5.012 Mbytes Step Temp E_pair E_mol TotEng Press Volume 356 0 -4372.8309 0 -4372.8309 -4108.0777 21785.386 1356 0 -4372.9096 0 -4372.9096 -1208.047 21708.65 Loop time of 8.05673 on 1 procs for 1000 steps with 1300 atoms 70.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -4372.83087961 -4372.90955936 -4372.90955949 Force two-norm initial, final = 60.7401 0.0544327 Force max component initial, final = 44.6641 0.0525616 Final line search alpha, max atom move = 0.0156574 0.000822977 Iterations, force evaluations = 1000 1999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5934 | 7.5934 | 7.5934 | 0.0 | 94.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07376 | 0.07376 | 0.07376 | 0.0 | 0.92 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3895 | | | 4.83 Nlocal: 1300 ave 1300 max 1300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8722 ave 8722 max 8722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 130694 ave 130694 max 130694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130694 Ave neighs/atom = 100.534 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 = 7.60004 ghost atom cutoff = 7.60004 binsize = 3.80002, bins = 10 39 2 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) = 5.15 | 5.15 | 5.15 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4372.9096 0 -4372.9096 -1208.047 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1300 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: 1300 ave 1300 max 1300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8730 ave 8730 max 8730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137744 ave 137744 max 137744 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 = 137744 Ave neighs/atom = 105.957 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) = 5.15 | 5.15 | 5.15 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -4372.9096 36.59374 146.69435 4.0440139 -1208.047 -0.7893392 -3627.2254 3.873789 -4372.9096 2.6308938 242.04911 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1300 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: 1300 ave 1300 max 1300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8730 ave 8730 max 8730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137744 ave 137744 max 137744 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 162192 ave 162192 max 162192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 162192 Ave neighs/atom = 124.763 Neighbor list builds = 0 Dangerous builds = 0 -4372.90955949542 1300 2.63089383028292 This indicates that LAMMPS ran successfully Total wall time: 0:00:10