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update input script due to internal changes [ci skip]

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the relevant settings have been moved to internal fixes managed by fix
chem/shrink/core
This commit is contained in:
danielque
2019-08-14 17:17:21 +02:00
parent 2cb102fee3
commit 04ecb57c16
1 changed files with 9 additions and 11 deletions
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20
tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/DEM/in.liggghts_run
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@ -83,11 +83,6 @@ fix massLayer all property/atom massLayer vector no no no 0. 0. 0. 0.
# fix to compute fracRed
fix fracRed all property/atom fracRed_all vector yes no no 0. 0. 0.
fix rhoeff all property/atom rhoeff vector yes no no 0. 0. 0. 0.
fix Aterm all property/atom Aterm vector yes no no 0. 0. 0.
fix Bterm all property/atom Bterm vector yes no no 0. 0. 0.
fix Massterm all property/atom Massterm scalar yes no no 0.
fix effDiffBinary all property/atom effDiffBinary vector yes no no 0. 0. 0.
fix effDiffKnud all property/atom effDiffKnud vector yes no no 0. 0. 0.
# apply nve integration to all particles that are inserted as single particles
# fix integr all nve/sphere
@ -100,6 +95,8 @@ variable rp equal radius[1]
variable rho1 equal mass[1]/((4/3)*PI*radius[1]*radius[1]*radius[1])
fix printmass all print 1000 "${time} ${m1} ${rho1} ${rp}" file mass_rho_rad.txt title "#time mass rho rad_par"
###############################################
## Check Layer Radii and Write them to files ###
compute layerRad1 all reduce sum f_layerRelRad[1]
fix redRad1 all ave/time 1000 1 1000 c_layerRad1 file relRad1.dat
@ -112,20 +109,21 @@ fix redRad3 all ave/time 1000 1 1000 c_layerRad3 file relRad3.dat
compute layerRad4 all reduce sum f_layerRelRad[4]
fix redRad4 all ave/time 1000 1 1000 c_layerRad4 file relRad4.dat
#### give information to file
compute Aterm_red all reduce sum f_Aterm[1] f_Aterm[2] f_Aterm[3]
###############################################
#### Give information about resistance terms and molar fractions to specified files ###
compute Aterm_red all reduce sum f_Aterm_cfd5[1] f_Aterm_cfd5[2] f_Aterm_cfd5[3]
fix Aterm1 all ave/time 100 1 100 c_Aterm_red[1] c_Aterm_red[2] c_Aterm_red[3]
variable a1 equal f_Aterm1[1]
variable a2 equal f_Aterm1[2]
variable a3 equal f_Aterm1[3]
compute Bterm_red all reduce sum f_Bterm[1] f_Bterm[2] f_Bterm[3]
compute Bterm_red all reduce sum f_Bterm_cfd5[1] f_Bterm_cfd5[2] f_Bterm_cfd5[3]
fix Bterm1 all ave/time 100 1 100 c_Bterm_red[1] c_Bterm_red[2] c_Bterm_red[3]
variable b1 equal f_Bterm1[1]
variable b2 equal f_Bterm1[2]
variable b3 equal f_Bterm1[3]
compute Massterm_red all reduce sum f_Massterm
compute Massterm_red all reduce sum f_Massterm_cfd5
fix Massterm1 all ave/time 100 1 100 c_Massterm_red
variable mt1 equal f_Massterm1
@ -135,13 +133,13 @@ variable fr1 equal f_fracRed1[1]
variable fr2 equal f_fracRed1[2]
variable fr3 equal f_fracRed1[3]
compute effDiffBinary_red all reduce sum f_effDiffBinary[1] f_effDiffBinary[2] f_effDiffBinary[3]
compute effDiffBinary_red all reduce sum f_effDiffBinary_cfd5[1] f_effDiffBinary_cfd5[2] f_effDiffBinary_cfd5[3]
fix effDiffBinary1 all ave/time 1000 1 1000 c_effDiffBinary_red[1] c_effDiffBinary_red[2] c_effDiffBinary_red[3]
variable dij1 equal f_effDiffBinary1[1]
variable dij2 equal f_effDiffBinary1[2]
variable dij3 equal f_effDiffBinary1[3]
compute effDiffKnud_red all reduce sum f_effDiffKnud[1] f_effDiffKnud[2] f_effDiffKnud[3]
compute effDiffKnud_red all reduce sum f_effDiffKnud_cfd5[1] f_effDiffKnud_cfd5[2] f_effDiffKnud_cfd5[3]
fix effDiffKnud1 all ave/time 1000 1 1000 c_effDiffKnud_red[1] c_effDiffKnud_red[2] c_effDiffKnud_red[3]
variable dik1 equal f_effDiffKnud1[1]
variable dik2 equal f_effDiffKnud1[2]