diff --git a/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/DEM/in.liggghts_run b/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/DEM/in.liggghts_run index c9565516..cf228fe9 100644 --- a/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/DEM/in.liggghts_run +++ b/tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/DEM/in.liggghts_run @@ -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]