diff --git a/examples/USER/misc/ees/Data_region b/examples/USER/misc/ees/Data_region index 80eefeafe650cb99e1c65622ce4b0c0b9797c884..1b3dc65ddee0c550940cdf37625390567fee5286 100644 --- a/examples/USER/misc/ees/Data_region +++ b/examples/USER/misc/ees/Data_region @@ -15,7 +15,7 @@ atom-ID atom-type ellipsoidflag density x y z 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 diff --git a/examples/USER/misc/ees/Data_wall b/examples/USER/misc/ees/Data_wall index 27fa6c5990dcea38b8617cf6150fa8dd5689089a..c4693e33fbf7b1367dc1de660dc3780f7f9dbd8f 100644 --- a/examples/USER/misc/ees/Data_wall +++ b/examples/USER/misc/ees/Data_wall @@ -8,12 +8,12 @@ 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 diff --git a/examples/USER/misc/ees/in.fix_wall b/examples/USER/misc/ees/in.fix_wall index 94db4c3b151dda674b51e6faa0c98518c1c5d204..6ea3b67d3bc8dc89980da485673b894e534a005a 100644 --- a/examples/USER/misc/ees/in.fix_wall +++ b/examples/USER/misc/ees/in.fix_wall @@ -10,9 +10,14 @@ 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 @@ -20,6 +25,7 @@ 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 d457deae44e46030ab48c6260c54898c5e21009d..655fb6e724d54ce850a12f8d994dd3f7fa59ca70 100644 --- a/examples/USER/misc/ees/in.fix_wall_region +++ b/examples/USER/misc/ees/in.fix_wall_region @@ -15,6 +15,8 @@ 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 @@ -22,6 +24,7 @@ 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