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modernize example for dumping ellipsoid info to visualize with OVITO

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This commit is contained in:
Axel Kohlmeyer
2023-07-06 09:16:58 -04:00
parent 146245e6ae
commit fcf30f4c58
2 changed files with 132 additions and 122 deletions
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13
examples/ASPHERE/ellipsoid/in.ellipsoid
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@ -33,9 +33,12 @@ fix 1 big nve/asphere
fix 2 all enforce2d
compute rot big temp/asphere
compute 0 all property/atom quatw quati quatj quatk shapex shapey shapez
#dump 1 all custom 10 dump.ellipsoid.equil id type x y z &
# quatw quati quatj quatk
# c_0[1] c_0[2] c_0[3] c_0[4] c_0[5] c_0[6] c_0[7]
#dump_modify 1 colname c_0[1] quatw colname c_0[2] quati colname c_0[3] quatj colname c_0[4] quatk &
# colname c_0[5] shapex colname c_0[6] shapey colname c_0[7] shapez
thermo_style custom step temp c_rot epair etotal press
thermo 100
@ -108,9 +111,11 @@ thermo_modify temp tbig
thermo 1000
#dump 1 all custom 1000 dump.ellipsoid id type x y z &
# quatw quati quatj quatk
# c_0[1] c_0[2] c_0[3] c_0[4] c_0[5] c_0[6] c_0[7]
#dump_modify 1 colname c_0[1] quatw colname c_0[2] quati colname c_0[3] quatj colname c_0[4] quatk &
# colname c_0[5] shapex colname c_0[6] shapey colname c_0[7] shapez
#dump 1 all image 1000 image.*.jpg type type zoom 1.6
#dump_modify 1 pad 6 adiam 1 1 adiam 2 0.2
#dump 2 all image 1000 image.*.jpg type type zoom 1.6
#dump_modify 2 pad 6 adiam 1 1 adiam 2 0.2
run 100000

11
examples/ASPHERE/ellipsoid/in.ellipsoid.mp
View File

@ -33,9 +33,12 @@ fix 1 big nve/asphere
fix 2 all enforce2d
compute rot big temp/asphere
compute 0 all property/atom quatw quati quatj quatk shapex shapey shapez
#dump 1 all custom 10 dump.ellipsoid.equil id type x y z &
# quatw quati quatj quatk
# c_0[1] c_0[2] c_0[3] c_0[4] c_0[5] c_0[6] c_0[7]
#dump_modify 1 colname c_0[1] quatw colname c_0[2] quati colname c_0[3] quatj colname c_0[4] quatk &
# colname c_0[5] shapex colname c_0[6] shapey colname c_0[7] shapez
thermo_style custom step temp c_rot epair etotal press
thermo 100
@ -108,8 +111,10 @@ thermo_style custom step temp c_rot f_2[9] etotal v_pebig v_ebig press &
thermo_modify temp tbig
thermo 1000
#dump 1 all custom 500 dump.ellipsoid.mp id type x y z &
# quatw quati quatj quatk
#dump 1 all custom 500 dump.ellipsoid id type x y z &
# c_0[1] c_0[2] c_0[3] c_0[4] c_0[5] c_0[6] c_0[7]
#dump_modify 1 colname c_0[1] quatw colname c_0[2] quati colname c_0[3] quatj colname c_0[4] quatk &
# colname c_0[5] shapex colname c_0[6] shapey colname c_0[7] shapez
#dump 1 all image 500 image.*.jpg type type zoom 1.6
#dump_modify 1 pad 6 adiam 1 1 adiam 2 0.2