diff --git a/examples/friction/in.friction b/examples/friction/in.friction index dcc2247a1..f62e42236 100644 --- a/examples/friction/in.friction +++ b/examples/friction/in.friction @@ -1,80 +1,80 @@ # 2d friction simulation dimension 2 boundary p s p atom_style atomic neighbor 0.3 bin neigh_modify delay 5 # create geometry lattice hex 0.9 region box block 0 50 0 22 -0.25 0.25 create_box 4 box mass 1 1.0 mass 2 1.0 mass 3 1.0 mass 4 1.0 # atom regions region lo-fixed block INF INF INF 1.1 INF INF region lo-slab block INF INF INF 7 INF INF region above-lo block INF INF INF 7 INF INF side out region hi-fixed block INF INF 20.9 INF INF INF region hi-slab block INF INF 15 INF INF INF region below-hi block INF INF 15 INF INF INF side out region lo-asperity sphere 32 7 0 8 region hi-asperity sphere 18 15 0 8 region lo-half-sphere intersect 2 lo-asperity above-lo region hi-half-sphere intersect 2 hi-asperity below-hi # create 2 surfaces with asperities -create_atoms 1 lo-slab -create_atoms 1 hi-slab -create_atoms 2 lo-half-sphere -create_atoms 3 hi-half-sphere +create_atoms 1 region lo-slab +create_atoms 1 region hi-slab +create_atoms 2 region lo-half-sphere +create_atoms 3 region hi-half-sphere # LJ potentials pair_style lj/cut 2.5 pair_coeff * * 1.0 1.0 2.5 # define groups group lo region lo-slab group lo type 2 group hi region hi-slab group hi type 3 group lo-fixed region lo-fixed group hi-fixed region hi-fixed group boundary union lo-fixed hi-fixed group mobile subtract all boundary set lo-fixed atom 4 set hi-fixed atom 4 # initial velocities temperature new mobile partial 0 1 0 velocity mobile create 0.1 482748 temp new velocity hi set 1.0 0.0 0.0 sum yes # fixes fix 1 all nve fix 2 boundary setforce 0.0 0.0 0.0 fix 3 mobile temp/rescale 200 0.1 0.1 0.02 1.0 fix_modify 3 temp new # Run timestep 0.0025 thermo 1000 thermo_modify temp new dump 1 all atom 100 dump.friction run 20000 diff --git a/examples/shear/in.shear b/examples/shear/in.shear index 617518a77..21d88148e 100644 --- a/examples/shear/in.shear +++ b/examples/shear/in.shear @@ -1,72 +1,70 @@ # 3d metal shear simulation units metal boundary s s p atom_style atomic lattice fcc 3.52 region box block 0 16.0 0 10.0 0 2.828427 create_box 3 box -orient x 1 0 0 -orient y 0 1 1 -orient z 0 -1 1 -origin 0.5 0 0 +lattice fcc 3.52 orient x 1 0 0 orient y 0 1 1 orient z 0 -1 1 & + origin 0.5 0 0 create_atoms 1 pair_style eam pair_coeff * * niu3.eam neighbor 0.3 bin neigh_modify delay 5 -region lower block INF INF INF 1.4 INF INF -region upper block INF INF 8.6 INF INF INF +region lower block INF INF INF 0.9 INF INF +region upper block INF INF 6.1 INF INF INF group lower region lower group upper region upper group boundary union lower upper group mobile subtract all boundary set lower atom 2 set upper atom 3 # void #region void cylinder z 8 5 2.5 INF INF #delete_atoms region void # temp controllers temperature new3d mobile full temperature new2d mobile partial 0 1 1 # equilibrate velocity mobile create 300.0 5812775 temp new3d fix 1 all nve fix 2 boundary setforce 0.0 0.0 0.0 fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0 fix_modify 3 temp new3d thermo 25 thermo_modify temp new3d timestep 0.001 run 100 # shear velocity upper set 1.0 0 0 velocity mobile ramp vx 0.0 1.0 y 1.4 8.6 sum yes unfix 3 fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0 fix_modify 3 temp new2d dump 1 all atom 10 dump.shear thermo 100 thermo_modify temp new2d reset_timestep 0 run 3000 diff --git a/examples/shear/in.shear.void b/examples/shear/in.shear.void index 9900a7809..75e7a231a 100644 --- a/examples/shear/in.shear.void +++ b/examples/shear/in.shear.void @@ -1,72 +1,70 @@ # 3d metal shear simulation units metal boundary s s p atom_style atomic lattice fcc 3.52 region box block 0 16.0 0 10.0 0 2.828427 create_box 3 box -orient x 1 0 0 -orient y 0 1 1 -orient z 0 -1 1 -origin 0.5 0 0 +lattice fcc 3.52 orient x 1 0 0 orient y 0 1 1 orient z 0 -1 1 & + origin 0.5 0 0 create_atoms 1 pair_style eam pair_coeff * * niu3.eam neighbor 0.3 bin neigh_modify delay 5 -region lower block INF INF INF 1.4 INF INF -region upper block INF INF 8.6 INF INF INF +region lower block INF INF INF 0.9 INF INF +region upper block INF INF 6.1 INF INF INF group lower region lower group upper region upper group boundary union lower upper group mobile subtract all boundary set lower atom 2 set upper atom 3 # void -region void cylinder z 8 5 2.5 INF INF +region void cylinder z 8 3.535534 2.5 INF INF delete_atoms region void # temp controllers temperature new3d mobile full temperature new2d mobile partial 0 1 1 # equilibrate velocity mobile create 300.0 5812775 temp new3d fix 1 all nve fix 2 boundary setforce 0.0 0.0 0.0 fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0 fix_modify 3 temp new3d thermo 25 thermo_modify temp new3d timestep 0.001 run 100 # shear velocity upper set 1.0 0 0 velocity mobile ramp vx 0.0 1.0 y 1.4 8.6 sum yes unfix 3 fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0 fix_modify 3 temp new2d dump 1 all atom 10 dump.shear thermo 100 thermo_modify temp new2d reset_timestep 0 run 3000