diff --git a/examples/USER/misc/ees/Data_region b/examples/USER/misc/ees/Data_region index 80eefeafe..1b3dc65dd 100644 --- a/examples/USER/misc/ees/Data_region +++ b/examples/USER/misc/ees/Data_region @@ -1,28 +1,28 @@ 3 atoms 1 atom types 3 ellipsoids 0 60 xlo xhi 0 60 zlo zhi 0 60 ylo yhi Atoms atom-ID atom-type ellipsoidflag density x y z 1 1 1 1 5 30 30 2 1 1 1 30 5 30 3 1 1 1 30 30 5 Ellipsoids atom-ID shapex shapey shapez quatw quati quatj quatk -1 14 6 8 0.89453 0.44700 0 0 +1 14 6 8 0.89453 0.44700 0 0 2 14 6 8 0.25755 0 0.96626 0 3 14 6 8 0.95009 0 0 0.31197 Velocities 1 1.3 0 0 1 0 5 2 0 .2 0 .1 3 0 3 0 0 .9 .5 5 1 diff --git a/examples/USER/misc/ees/Data_wall b/examples/USER/misc/ees/Data_wall index 27fa6c599..c4693e33f 100644 --- a/examples/USER/misc/ees/Data_wall +++ b/examples/USER/misc/ees/Data_wall @@ -1,22 +1,22 @@ 1 atoms 1 atom types 1 ellipsoids 0 60 xlo xhi 0 60 zlo zhi 0 60 ylo yhi Atoms atom-ID atom-type ellipsoidflag density x y z -1 1 1 1 30 30 30 +1 1 1 1 30 30 50 Ellipsoids atom-ID shapex shapey shapez quatw quati quatj quatk -1 14 6 8 0.44700 0 0.89453 0 +1 14 6 8 0.44700 0 0.89453 0 Velocities 1 0 0 1 1 3 5 diff --git a/examples/USER/misc/ees/in.fix_wall b/examples/USER/misc/ees/in.fix_wall index 94db4c3b1..6ea3b67d3 100644 --- a/examples/USER/misc/ees/in.fix_wall +++ b/examples/USER/misc/ees/in.fix_wall @@ -1,25 +1,31 @@ units lj atom_style ellipsoid boundary p p f read_data Data_wall #------------------------------------# pair_style resquared 1 pair_coeff 1 1 10.0 1.0 0.5 0.5 4 0.5 0.5 4 1 #------------------------------------# timestep 0.0001 #------------------------------------# +compute temp all temp/asphere +thermo_modify temp temp + fix EES_substrate all wall/ees zhi EDGE 10 1 10 zlo EDGE 10 1 10 #^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^# +thermo_style custom step temp press etotal f_EES_substrate f_EES_substrate[1] + fix NVT all nve/asphere #------------------------------------# compute qw all property/atom quatw compute qi all property/atom quati compute qj all property/atom quatj compute qk all property/atom quatk #------------------------------------# -dump 1 all custom 5000 dump1 id type x y z c_qw c_qi c_qj c_qk -run 2000000 +thermo 500 +dump 1 all custom 500 dump1 id type x y z c_qw c_qi c_qj c_qk +run 2000 diff --git a/examples/USER/misc/ees/in.fix_wall_region b/examples/USER/misc/ees/in.fix_wall_region index d457deae4..655fb6e72 100644 --- a/examples/USER/misc/ees/in.fix_wall_region +++ b/examples/USER/misc/ees/in.fix_wall_region @@ -1,27 +1,30 @@ units lj atom_style ellipsoid boundary p p p read_data Data_region #------------------------------------# region the_wall block 20. 40. 20. 40. 20. 40. side out #------------------------------------# pair_style resquared 1 pair_coeff 1 1 10.0 1.0 0.5 0.5 4 0.5 0.5 4 1 #------------------------------------# timestep 0.0001 #------------------------------------# fix EES_block all wall/region/ees the_wall 10. 1. 20 #^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^# +thermo_style custom step temp press etotal f_EES_block[1] f_EES_block[3] + fix NVT all nve/asphere #------------------------------------# compute qw all property/atom quatw compute qi all property/atom quati compute qj all property/atom quatj compute qk all property/atom quatk #------------------------------------# -dump 1 all custom 5000 dump1 id type x y z c_qw c_qi c_qj c_qk -run 2000000 +thermo 500 +#dump 1 all custom 500 dump1 id type x y z c_qw c_qi c_qj c_qk +run 2000