diff --git a/tutorials/cfdemSolverRhoPimpleChem/PolydisperseFluidizedBed/R2_FB/DEM/in.liggghts_compute_output b/tutorials/cfdemSolverRhoPimpleChem/PolydisperseFluidizedBed/R2_FB/DEM/in.liggghts_compute_output new file mode 100644 index 00000000..5daedc69 --- /dev/null +++ b/tutorials/cfdemSolverRhoPimpleChem/PolydisperseFluidizedBed/R2_FB/DEM/in.liggghts_compute_output @@ -0,0 +1,426 @@ +################################################################################ +# write data to files for post-processing + +variable rad1cg equal 0.000063*${cg} +variable rad2cg equal 0.000126*${cg} +variable rad3cg equal 0.000245*${cg} +variable rad4cg equal 0.000255*${cg} +variable d1condition atom (radiusv_rad1cg)&&(radiusv_rad2cg)&&(radiusv_rad4cg) + +group d1 variable d1condition +group d2 variable d2condition +group d3 variable d3condition +group d4 variable d4condition + +variable Nevery equal 1000 +variable Nrepeat equal 10 +variable time equal time + +################################################################################ +# compute fractional reduction +# d1 +compute fr_d1 d1 reduce ave f_fracRed[1] f_fracRed[2] f_fracRed[3] +fix fr_d1 d1 ave/time ${Nevery} ${Nrepeat} ${WI} c_fr_d1[1] c_fr_d1[2] c_fr_d1[3] +variable fr_d1_1 equal f_fr_d1[1] +variable fr_d1_2 equal f_fr_d1[2] +variable fr_d1_3 equal f_fr_d1[3] +variable fr_d1_OV equal 1/9*(f_fr_d1[3])+2/9*(f_fr_d1[2])+6/9*(f_fr_d1[1]) + +fix printfr1 all print ${WI} "${time} ${fr_d1_1} ${fr_d1_2} ${fr_d1_3} ${fr_d1_OV}" & + file ../DEM/post/fr_d1.dat title "#time fr_d1_1 fr_d1_2 fr_d1_3 fr_d1_overall" screen no + +# d2 +compute fr_d2 d2 reduce ave f_fracRed[1] f_fracRed[2] f_fracRed[3] +fix fr_d2 d2 ave/time ${Nevery} ${Nrepeat} ${WI} c_fr_d2[1] c_fr_d2[2] c_fr_d2[3] +variable fr_d2_1 equal f_fr_d2[1] +variable fr_d2_2 equal f_fr_d2[2] +variable fr_d2_3 equal f_fr_d2[3] +variable fr_d2_OV equal 1/9*(f_fr_d2[3])+2/9*(f_fr_d2[2])+6/9*(f_fr_d2[1]) + +fix printfr2 all print ${WI} "${time} ${fr_d2_1} ${fr_d2_2} ${fr_d2_3} ${fr_d2_OV}" & + file ../DEM/post/fr_d2.dat title "#time fr_d2_1 fr_d2_2 fr_d2_3 fr_d2_overall" screen no + +# d3 +compute fr_d3 d3 reduce ave f_fracRed[1] f_fracRed[2] f_fracRed[3] +fix fr_d3 d3 ave/time ${Nevery} ${Nrepeat} ${WI} c_fr_d3[1] c_fr_d3[2] c_fr_d3[3] +variable fr_d3_1 equal f_fr_d3[1] +variable fr_d3_2 equal f_fr_d3[2] +variable fr_d3_3 equal f_fr_d3[3] +variable fr_d3_OV equal 1/9*(f_fr_d3[3])+2/9*(f_fr_d3[2])+6/9*(f_fr_d3[1]) + +fix printfr3 all print ${WI} "${time} ${fr_d3_1} ${fr_d3_2} ${fr_d3_3} ${fr_d3_OV}" & + file ../DEM/post/fr_d3.dat title "#time fr_d3_1 fr_d3_2 fr_d3_3 fr_d3_overall" screen no + +# d4 +compute fr_d4 d4 reduce ave f_fracRed[1] f_fracRed[2] f_fracRed[3] +fix fr_d4 d4 ave/time ${Nevery} ${Nrepeat} ${WI} c_fr_d4[1] c_fr_d4[2] c_fr_d4[3] +variable fr_d4_1 equal f_fr_d4[1] +variable fr_d4_2 equal f_fr_d4[2] +variable fr_d4_3 equal f_fr_d4[3] +variable fr_d4_OV equal 1/9*(f_fr_d4[3])+2/9*(f_fr_d4[2])+6/9*(f_fr_d4[1]) + +fix printfr4 all print ${WI} "${time} ${fr_d4_1} ${fr_d4_2} ${fr_d4_3} ${fr_d4_OV}" & + file ../DEM/post/fr_d4.dat title "#time fr_d4_1 fr_d4_2 fr_d4_3 fr_d4_overall" screen no + +# mass-based average of all diameters +variable fr_ave_OV equal 0.154*v_fr_d1_OV+0.332*v_fr_d2_OV+0.286*v_fr_d3_OV+0.228*v_fr_d4_OV + +# overall fractional reduction of individual and average of all diameters +fix printfrOV all print ${WI} "${time} ${fr_d1_OV} ${fr_d2_OV} ${fr_d3_OV} ${fr_d4_OV} ${fr_ave_OV}" & + file ../DEM/post/fr_OV.dat title "#time fr_d1_OV fr_d2_OV fr_d3_OV fr_d4_OV fr_ave_OV" screen no + +################################################################################ +# reactant gas mass change +compute dma_CO ore reduce sum f_dmA_cfd5[1] f_dmA_cfd5[2] f_dmA_cfd5[3] +fix dmA_f_CO ore ave/time ${Nevery} ${Nrepeat} ${WI} c_dma_CO[1] c_dma_CO[2] c_dma_CO[3] +variable dmA_CO_1 equal f_dmA_f_CO[1] +variable dmA_CO_2 equal f_dmA_f_CO[2] +variable dmA_CO_3 equal f_dmA_f_CO[3] + +compute dma_H2 ore reduce sum f_dmA_cfd6[1] f_dmA_cfd6[2] f_dmA_cfd6[3] +fix dmA_f_H2 ore ave/time ${Nevery} ${Nrepeat} ${WI} c_dma_H2[1] c_dma_H2[2] c_dma_H2[3] +variable dmA_H2_1 equal f_dmA_f_H2[1] +variable dmA_H2_2 equal f_dmA_f_H2[2] +variable dmA_H2_3 equal f_dmA_f_H2[3] + +# write mass change to file +fix printdmA all print ${WI} "${time} ${dmA_CO_1} ${dmA_CO_2} ${dmA_CO_3} ${dmA_H2_1} ${dmA_H2_2} ${dmA_H2_3}" & + file ../DEM/post/dmA.dat title "#time dmA_CO_1 dmA_CO_2 dmA_CO_3 dmA_H2_1 dmA_H2_2 dmA_H2_3" screen no + +################################################################################ +# compute average resistance terms for d1 +compute Aterm_CO_d1 d1 reduce ave f_Aterm_cfd5[1] f_Aterm_cfd5[2] f_Aterm_cfd5[3] +fix Aterm_CO_d1 d1 ave/time ${Nevery} ${Nrepeat} ${WI} c_Aterm_CO_d1[1] c_Aterm_CO_d1[2] c_Aterm_CO_d1[3] +variable a_CO_d1_1 equal f_Aterm_CO_d1[1] +variable a_CO_d1_2 equal f_Aterm_CO_d1[2] +variable a_CO_d1_3 equal f_Aterm_CO_d1[3] + +compute Aterm_H2_d1 d1 reduce ave f_Aterm_cfd6[1] f_Aterm_cfd6[2] f_Aterm_cfd6[3] +fix Aterm_H2_d1 d1 ave/time ${Nevery} ${Nrepeat} ${WI} c_Aterm_H2_d1[1] c_Aterm_H2_d1[2] c_Aterm_H2_d1[3] +variable a_H2_d1_1 equal f_Aterm_H2_d1[1] +variable a_H2_d1_2 equal f_Aterm_H2_d1[2] +variable a_H2_d1_3 equal f_Aterm_H2_d1[3] + +compute Bterm_CO_d1 d1 reduce ave f_Bterm_cfd5[1] f_Bterm_cfd5[2] f_Bterm_cfd5[3] +fix Bterm_CO_d1 d1 ave/time ${Nevery} ${Nrepeat} ${WI} c_Bterm_CO_d1[1] c_Bterm_CO_d1[2] c_Bterm_CO_d1[3] +variable b_CO_d1_1 equal f_Bterm_CO_d1[1] +variable b_CO_d1_2 equal f_Bterm_CO_d1[2] +variable b_CO_d1_3 equal f_Bterm_CO_d1[3] + +compute Bterm_H2_d1 d1 reduce ave f_Bterm_cfd6[1] f_Bterm_cfd6[2] f_Bterm_cfd6[3] +fix Bterm_H2_d1 d1 ave/time ${Nevery} ${Nrepeat} ${WI} c_Bterm_H2_d1[1] c_Bterm_H2_d1[2] c_Bterm_H2_d1[3] +variable b_H2_d1_1 equal f_Bterm_H2_d1[1] +variable b_H2_d1_2 equal f_Bterm_H2_d1[2] +variable b_H2_d1_3 equal f_Bterm_H2_d1[3] + +compute Massterm_CO_d1 d1 reduce ave f_Massterm_cfd5 +fix Massterm_CO_d1 d1 ave/time ${Nevery} ${Nrepeat} ${WI} c_Massterm_CO_d1 +variable mt_CO_d1 equal f_Massterm_CO_d1 + +compute Massterm_H2_d1 d1 reduce ave f_Massterm_cfd6 +fix Massterm_H2_d1 d1 ave/time ${Nevery} ${Nrepeat} ${WI} c_Massterm_H2_d1 +variable mt_H2_d1 equal f_Massterm_H2_d1 + +fix printAtermd1 all print ${WI} "${time} ${a_CO_d1_1} ${a_CO_d1_2} ${a_CO_d1_3} ${a_H2_d1_1} ${a_H2_d1_2} ${a_H2_d1_3}" & + file ../DEM/post/Aterm_d1.dat title "#time a_CO_d1_1 a_CO_d1_2 a_CO_d1_3 a_H2_d1_1 a_H2_d1_2 a_H2_d1_3" screen no + +fix printBtermd1 all print ${WI} "${time} ${b_CO_d1_1} ${b_CO_d1_2} ${b_CO_d1_3} ${b_H2_d1_1} ${b_H2_d1_2} ${b_H2_d1_3}" & + file ../DEM/post/Bterm_d1.dat title "#time b_CO_d1_1 b_CO_d1_2 b_CO_d1_3 b_H2_d1_1 b_H2_d1_2 b_H2_d1_3" screen no + +fix printMtermd1 all print ${WI} "${time} ${mt_CO_d1} ${mt_H2_d1}" & + file ../DEM/post/Mterm_d1.dat title "#time mt_CO_d1 mt_H2_d1" screen no + +################################################################################ +# compute average resistance terms for d2 +compute Aterm_CO_d2 d2 reduce ave f_Aterm_cfd5[1] f_Aterm_cfd5[2] f_Aterm_cfd5[3] +fix Aterm_CO_d2 d2 ave/time ${Nevery} ${Nrepeat} ${WI} c_Aterm_CO_d2[1] c_Aterm_CO_d2[2] c_Aterm_CO_d2[3] +variable a_CO_d2_1 equal f_Aterm_CO_d2[1] +variable a_CO_d2_2 equal f_Aterm_CO_d2[2] +variable a_CO_d2_3 equal f_Aterm_CO_d2[3] + +compute Aterm_H2_d2 d2 reduce ave f_Aterm_cfd6[1] f_Aterm_cfd6[2] f_Aterm_cfd6[3] +fix Aterm_H2_d2 d2 ave/time ${Nevery} ${Nrepeat} ${WI} c_Aterm_H2_d2[1] c_Aterm_H2_d2[2] c_Aterm_H2_d2[3] +variable a_H2_d2_1 equal f_Aterm_H2_d2[1] +variable a_H2_d2_2 equal f_Aterm_H2_d2[2] +variable a_H2_d2_3 equal f_Aterm_H2_d2[3] + +compute Bterm_CO_d2 d2 reduce ave f_Bterm_cfd5[1] f_Bterm_cfd5[2] f_Bterm_cfd5[3] +fix Bterm_CO_d2 d2 ave/time ${Nevery} ${Nrepeat} ${WI} c_Bterm_CO_d2[1] c_Bterm_CO_d2[2] c_Bterm_CO_d2[3] +variable b_CO_d2_1 equal f_Bterm_CO_d2[1] +variable b_CO_d2_2 equal f_Bterm_CO_d2[2] +variable b_CO_d2_3 equal f_Bterm_CO_d2[3] + +compute Bterm_H2_d2 d2 reduce ave f_Bterm_cfd6[1] f_Bterm_cfd6[2] f_Bterm_cfd6[3] +fix Bterm_H2_d2 d2 ave/time ${Nevery} ${Nrepeat} ${WI} c_Bterm_H2_d2[1] c_Bterm_H2_d2[2] c_Bterm_H2_d2[3] +variable b_H2_d2_1 equal f_Bterm_H2_d2[1] +variable b_H2_d2_2 equal f_Bterm_H2_d2[2] +variable b_H2_d2_3 equal f_Bterm_H2_d2[3] + +compute Massterm_CO_d2 d2 reduce ave f_Massterm_cfd5 +fix Massterm_CO_d2 d2 ave/time ${Nevery} ${Nrepeat} ${WI} c_Massterm_CO_d2 +variable mt_CO_d2 equal f_Massterm_CO_d2 + +compute Massterm_H2_d2 d2 reduce ave f_Massterm_cfd6 +fix Massterm_H2_d2 d2 ave/time ${Nevery} ${Nrepeat} ${WI} c_Massterm_H2_d2 +variable mt_H2_d2 equal f_Massterm_H2_d2 + +fix printAtermd2 all print ${WI} "${time} ${a_CO_d2_1} ${a_CO_d2_2} ${a_CO_d2_3} ${a_H2_d2_1} ${a_H2_d2_2} ${a_H2_d2_3}" & + file ../DEM/post/Aterm_d2.dat title "#time a_CO_d2_1 a_CO_d2_2 a_CO_d2_3 a_H2_d2_1 a_H2_d2_2 a_H2_d2_3" screen no + +fix printBtermd2 all print ${WI} "${time} ${b_CO_d2_1} ${b_CO_d2_2} ${b_CO_d2_3} ${b_H2_d2_1} ${b_H2_d2_2} ${b_H2_d2_3}" & + file ../DEM/post/Bterm_d2.dat title "#time b_CO_d2_1 b_CO_d2_2 b_CO_d2_3 b_H2_d2_1 b_H2_d2_2 b_H2_d2_3" screen no + +fix printMtermd2 all print ${WI} "${time} ${mt_CO_d2} ${mt_H2_d2}" & + file ../DEM/post/Mterm_d2.dat title "#time mt_CO_d2 mt_H2_d2" screen no + +################################################################################ +# compute average resistance terms for d3 +compute Aterm_CO_d3 d3 reduce ave f_Aterm_cfd5[1] f_Aterm_cfd5[2] f_Aterm_cfd5[3] +fix Aterm_CO_d3 d3 ave/time ${Nevery} ${Nrepeat} ${WI} c_Aterm_CO_d3[1] c_Aterm_CO_d3[2] c_Aterm_CO_d3[3] +variable a_CO_d3_1 equal f_Aterm_CO_d3[1] +variable a_CO_d3_2 equal f_Aterm_CO_d3[2] +variable a_CO_d3_3 equal f_Aterm_CO_d3[3] + +compute Aterm_H2_d3 d3 reduce ave f_Aterm_cfd6[1] f_Aterm_cfd6[2] f_Aterm_cfd6[3] +fix Aterm_H2_d3 d3 ave/time ${Nevery} ${Nrepeat} ${WI} c_Aterm_H2_d3[1] c_Aterm_H2_d3[2] c_Aterm_H2_d3[3] +variable a_H2_d3_1 equal f_Aterm_H2_d3[1] +variable a_H2_d3_2 equal f_Aterm_H2_d3[2] +variable a_H2_d3_3 equal f_Aterm_H2_d3[3] + +compute Bterm_CO_d3 d3 reduce ave f_Bterm_cfd5[1] f_Bterm_cfd5[2] f_Bterm_cfd5[3] +fix Bterm_CO_d3 d3 ave/time ${Nevery} ${Nrepeat} ${WI} c_Bterm_CO_d3[1] c_Bterm_CO_d3[2] c_Bterm_CO_d3[3] +variable b_CO_d3_1 equal f_Bterm_CO_d3[1] +variable b_CO_d3_2 equal f_Bterm_CO_d3[2] +variable b_CO_d3_3 equal f_Bterm_CO_d3[3] + +compute Bterm_H2_d3 d3 reduce ave f_Bterm_cfd6[1] f_Bterm_cfd6[2] f_Bterm_cfd6[3] +fix Bterm_H2_d3 d3 ave/time ${Nevery} ${Nrepeat} ${WI} c_Bterm_H2_d3[1] c_Bterm_H2_d3[2] c_Bterm_H2_d3[3] +variable b_H2_d3_1 equal f_Bterm_H2_d3[1] +variable b_H2_d3_2 equal f_Bterm_H2_d3[2] +variable b_H2_d3_3 equal f_Bterm_H2_d3[3] + +compute Massterm_CO_d3 d3 reduce ave f_Massterm_cfd5 +fix Massterm_CO_d3 d3 ave/time ${Nevery} ${Nrepeat} ${WI} c_Massterm_CO_d3 +variable mt_CO_d3 equal f_Massterm_CO_d3 + +compute Massterm_H2_d3 d3 reduce ave f_Massterm_cfd6 +fix Massterm_H2_d3 d3 ave/time ${Nevery} ${Nrepeat} ${WI} c_Massterm_H2_d3 +variable mt_H2_d3 equal f_Massterm_H2_d3 + +fix printAtermd3 all print ${WI} "${time} ${a_CO_d3_1} ${a_CO_d3_2} ${a_CO_d3_3} ${a_H2_d3_1} ${a_H2_d3_2} ${a_H2_d3_3}" & + file ../DEM/post/Aterm_d3.dat title "#time a_CO_d3_1 a_CO_d3_2 a_CO_d3_3 a_H2_d3_1 a_H2_d3_2 a_H2_d3_3" screen no + +fix printBtermd3 all print ${WI} "${time} ${b_CO_d3_1} ${b_CO_d3_2} ${b_CO_d3_3} ${b_H2_d3_1} ${b_H2_d3_2} ${b_H2_d3_3}" & + file ../DEM/post/Bterm_d3.dat title "#time b_CO_d3_1 b_CO_d3_2 b_CO_d3_3 b_H2_d3_1 b_H2_d3_2 b_H2_d3_3" screen no + +fix printMtermd3 all print ${WI} "${time} ${mt_CO_d3} ${mt_H2_d3}" & + file ../DEM/post/Mterm_d3.dat title "#time mt_CO_d3 mt_H2_d3" screen no + +################################################################################ +# compute average resistance terms for d4 +compute Aterm_CO_d4 d4 reduce ave f_Aterm_cfd5[1] f_Aterm_cfd5[2] f_Aterm_cfd5[3] +fix Aterm_CO_d4 d4 ave/time ${Nevery} ${Nrepeat} ${WI} c_Aterm_CO_d4[1] c_Aterm_CO_d4[2] c_Aterm_CO_d4[3] +variable a_CO_d4_1 equal f_Aterm_CO_d4[1] +variable a_CO_d4_2 equal f_Aterm_CO_d4[2] +variable a_CO_d4_3 equal f_Aterm_CO_d4[3] + +compute Aterm_H2_d4 d4 reduce ave f_Aterm_cfd6[1] f_Aterm_cfd6[2] f_Aterm_cfd6[3] +fix Aterm_H2_d4 d4 ave/time ${Nevery} ${Nrepeat} ${WI} c_Aterm_H2_d4[1] c_Aterm_H2_d4[2] c_Aterm_H2_d4[3] +variable a_H2_d4_1 equal f_Aterm_H2_d4[1] +variable a_H2_d4_2 equal f_Aterm_H2_d4[2] +variable a_H2_d4_3 equal f_Aterm_H2_d4[3] + +compute Bterm_CO_d4 d4 reduce ave f_Bterm_cfd5[1] f_Bterm_cfd5[2] f_Bterm_cfd5[3] +fix Bterm_CO_d4 d4 ave/time ${Nevery} ${Nrepeat} ${WI} c_Bterm_CO_d4[1] c_Bterm_CO_d4[2] c_Bterm_CO_d4[3] +variable b_CO_d4_1 equal f_Bterm_CO_d4[1] +variable b_CO_d4_2 equal f_Bterm_CO_d4[2] +variable b_CO_d4_3 equal f_Bterm_CO_d4[3] + +compute Bterm_H2_d4 d4 reduce ave f_Bterm_cfd6[1] f_Bterm_cfd6[2] f_Bterm_cfd6[3] +fix Bterm_H2_d4 d4 ave/time ${Nevery} ${Nrepeat} ${WI} c_Bterm_H2_d4[1] c_Bterm_H2_d4[2] c_Bterm_H2_d4[3] +variable b_H2_d4_1 equal f_Bterm_H2_d4[1] +variable b_H2_d4_2 equal f_Bterm_H2_d4[2] +variable b_H2_d4_3 equal f_Bterm_H2_d4[3] + +compute Massterm_CO_d4 d4 reduce ave f_Massterm_cfd5 +fix Massterm_CO_d4 d4 ave/time ${Nevery} ${Nrepeat} ${WI} c_Massterm_CO_d4 +variable mt_CO_d4 equal f_Massterm_CO_d4 + +compute Massterm_H2_d4 d4 reduce ave f_Massterm_cfd6 +fix Massterm_H2_d4 d4 ave/time ${Nevery} ${Nrepeat} ${WI} c_Massterm_H2_d4 +variable mt_H2_d4 equal f_Massterm_H2_d4 + +fix printAtermd4 all print ${WI} "${time} ${a_CO_d4_1} ${a_CO_d4_2} ${a_CO_d4_3} ${a_H2_d4_1} ${a_H2_d4_2} ${a_H2_d4_3}" & + file ../DEM/post/Aterm_d4.dat title "#time a_CO_d4_1 a_CO_d4_2 a_CO_d4_3 a_H2_d4_1 a_H2_d4_2 a_H2_d4_3" screen no + +fix printBtermd4 all print ${WI} "${time} ${b_CO_d4_1} ${b_CO_d4_2} ${b_CO_d4_3} ${b_H2_d4_1} ${b_H2_d4_2} ${b_H2_d4_3}" & + file ../DEM/post/Bterm_d4.dat title "#time b_CO_d4_1 b_CO_d4_2 b_CO_d4_3 b_H2_d4_1 b_H2_d4_2 b_H2_d4_3" screen no + +fix printMtermd4 all print ${WI} "${time} ${mt_CO_d4} ${mt_H2_d4}" & + file ../DEM/post/Mterm_d4.dat title "#time mt_CO_d4 mt_H2_d4" screen no + +################################################################################ +# compute mass-based average resistance terms for all diameters +variable a_CO_ave_1 equal 0.154*v_a_CO_d1_1+0.332*v_a_CO_d2_1+0.286*v_a_CO_d3_1+0.228*v_a_CO_d4_1 +variable a_CO_ave_2 equal 0.154*v_a_CO_d1_2+0.332*v_a_CO_d2_2+0.286*v_a_CO_d3_2+0.228*v_a_CO_d4_2 +variable a_CO_ave_3 equal 0.154*v_a_CO_d1_3+0.332*v_a_CO_d2_3+0.286*v_a_CO_d3_3+0.228*v_a_CO_d4_3 + +variable a_H2_ave_1 equal 0.154*v_a_H2_d1_1+0.332*v_a_H2_d2_1+0.286*v_a_H2_d3_1+0.228*v_a_H2_d4_1 +variable a_H2_ave_2 equal 0.154*v_a_H2_d1_2+0.332*v_a_H2_d2_2+0.286*v_a_H2_d3_2+0.228*v_a_H2_d4_2 +variable a_H2_ave_3 equal 0.154*v_a_H2_d1_3+0.332*v_a_H2_d2_3+0.286*v_a_H2_d3_3+0.228*v_a_H2_d4_3 + +variable b_CO_ave_1 equal 0.154*v_b_CO_d1_1+0.332*v_b_CO_d2_1+0.286*v_b_CO_d3_1+0.228*v_b_CO_d4_1 +variable b_CO_ave_2 equal 0.154*v_b_CO_d1_2+0.332*v_b_CO_d2_2+0.286*v_b_CO_d3_2+0.228*v_b_CO_d4_2 +variable b_CO_ave_3 equal 0.154*v_b_CO_d1_3+0.332*v_b_CO_d2_3+0.286*v_b_CO_d3_3+0.228*v_b_CO_d4_3 + +variable b_H2_ave_1 equal 0.154*v_b_H2_d1_1+0.332*v_b_H2_d2_1+0.286*v_b_H2_d3_1+0.228*v_b_H2_d4_1 +variable b_H2_ave_2 equal 0.154*v_b_H2_d1_2+0.332*v_b_H2_d2_2+0.286*v_b_H2_d3_2+0.228*v_b_H2_d4_2 +variable b_H2_ave_3 equal 0.154*v_b_H2_d1_3+0.332*v_b_H2_d2_3+0.286*v_b_H2_d3_3+0.228*v_b_H2_d4_3 + +variable mt_CO_ave equal 0.154*v_mt_CO_d1+0.332*v_mt_CO_d2+0.286*v_mt_CO_d3+0.228*v_mt_CO_d4 +variable mt_H2_ave equal 0.154*v_mt_H2_d1+0.332*v_mt_H2_d2+0.286*v_mt_H2_d3+0.228*v_mt_H2_d4 + +fix printAtermAve all print ${WI} "${time} ${a_CO_ave_1} ${a_CO_ave_2} ${a_CO_ave_3} ${a_H2_ave_1} ${a_H2_ave_2} ${a_H2_ave_3}" & + file ../DEM/post/AtermAve.dat title "#time a_CO_ave_1 a_CO_ave_2 a_CO_ave_3 a_H2_ave_1 a_H2_ave_2 a_H2_ave_3" screen no + +fix printBtermAve all print ${WI} "${time} ${b_CO_ave_1} ${b_CO_ave_2} ${b_CO_ave_3} ${b_H2_ave_1} ${b_H2_ave_2} ${b_H2_ave_3}" & + file ../DEM/post/BtermAve.dat title "#time b_CO_ave_1 b_CO_ave_2 b_CO_ave_3 b_H2_ave_1 b_H2_ave_2 b_H2_ave_3" screen no + +fix printMtermAve all print ${WI} "${time} ${mt_CO_ave} ${mt_H2_ave}" & + file ../DEM/post/MtermAve.dat title "#time mt_CO_ave mt_H2_ave" screen no + + +################################################################################ +# compute layer masses +compute mass_layer ore reduce sum f_LayerMasses[1] f_LayerMasses[2] f_LayerMasses[3] f_LayerMasses[4] +fix massLayerPrintout ore ave/time ${Nevery} ${Nrepeat} ${WI} c_mass_layer[1] c_mass_layer[2] c_mass_layer[3] c_mass_layer[4] +variable mL1 equal f_massLayerPrintout[1] +variable mL2 equal f_massLayerPrintout[2] +variable mL3 equal f_massLayerPrintout[3] +variable mL4 equal f_massLayerPrintout[4] + +compute dY_CO ore reduce sum f_dY_cfd5[1] f_dY_cfd5[2] f_dY_cfd5[3] +fix dY_CO_Output ore ave/time ${Nevery} ${Nrepeat} ${WI} c_dY_CO[1] c_dY_CO[2] c_dY_CO[3] +variable dY_CO_1 equal f_dY_CO_Output[1] +variable dY_CO_2 equal f_dY_CO_Output[2] +variable dY_CO_3 equal f_dY_CO_Output[3] + +compute dY_H2 ore reduce sum f_dY_cfd6[1] f_dY_cfd6[2] f_dY_cfd6[3] +fix dY_H2_Output ore ave/time ${Nevery} ${Nrepeat} ${WI} c_dY_H2[1] c_dY_H2[2] c_dY_H2[3] +variable dY_H2_1 equal f_dY_H2_Output[1] +variable dY_H2_2 equal f_dY_H2_Output[2] +variable dY_H2_3 equal f_dY_H2_Output[3] + +compute xA_CO ore reduce sum f_X_CO +fix molarFractionA_CO ore ave/time ${Nevery} ${Nrepeat} ${WI} c_xA_CO +variable xA_CO_1 equal f_molarFractionA_CO + +compute xA_H2 ore reduce sum f_X_H2 +fix molarFractionA_H2 ore ave/time ${Nevery} ${Nrepeat} ${WI} c_xA_H2 +variable xA_H2_1 equal f_molarFractionA_H2 + +compute xC_CO2 ore reduce sum f_X_CO2 +fix molarFractionC_CO2 ore ave/time ${Nevery} ${Nrepeat} ${WI} c_xC_CO2 +variable xC_CO2_1 equal f_molarFractionC_CO2 + +compute xC_H2O ore reduce sum f_X_H2O +fix molarFractionC_H2O ore ave/time ${Nevery} ${Nrepeat} ${WI} c_xC_H2O +variable xC_H2O_1 equal f_molarFractionC_H2O + +fix printMassLayer all print ${WI} "${time} ${mL1} ${mL2} ${mL3} ${mL4}" & + file ../DEM/post/MassLayers.dat title "#time mL_Fe mL_w mL_m mL_h" + +fix printdmYLayer all print ${WI} "${time} ${dY_CO_1} ${dY_CO_2} ${dY_CO_3} ${dY_H2_1} ${dY_H2_2} ${dY_H2_3}" & + file ../DEM/post/dmY.dat title "#time dY_CO_1 dY_CO_2 dY_CO_3 dY_H2_1 dY_H2_2 dY_H2_3" screen no + +fix molarFractions all print ${WI} "${time} ${xA_CO_1} ${xA_H2_1} ${xC_CO2_1} ${xC_H2O_1}" & + file ../DEM/post/molarFractions.dat title "#time x_CO x_H2 x_CO2 x_H2O" screen no + +################################################################################ +# compute effective diffusivity +compute effDiffBinary_red_CO ore reduce ave f_effDiffBinary_cfd5[1] f_effDiffBinary_cfd5[2] f_effDiffBinary_cfd5[3] +fix effDiffBinary1 ore ave/time ${Nevery} ${Nrepeat} ${WI} c_effDiffBinary_red_CO[1] c_effDiffBinary_red_CO[2] c_effDiffBinary_red_CO[3] +variable dij_CO_1 equal f_effDiffBinary1[1] +variable dij_CO_2 equal f_effDiffBinary1[2] +variable dij_CO_3 equal f_effDiffBinary1[3] + +compute effDiffBinary_red_H2 ore reduce sum f_effDiffBinary_cfd6[1] f_effDiffBinary_cfd6[2] f_effDiffBinary_cfd6[3] +fix effDiffBinary2 ore ave/time ${Nevery} ${Nrepeat} ${WI} c_effDiffBinary_red_H2[1] c_effDiffBinary_red_H2[2] c_effDiffBinary_red_H2[3] +variable dij_H2_1 equal f_effDiffBinary2[1] +variable dij_H2_2 equal f_effDiffBinary2[2] +variable dij_H2_3 equal f_effDiffBinary2[3] + +compute effDiffKnud_red_CO ore reduce ave f_effDiffKnud_cfd5[1] f_effDiffKnud_cfd5[2] f_effDiffKnud_cfd5[3] +fix effDiffKnud1 ore ave/time ${Nevery} ${Nrepeat} ${WI} c_effDiffKnud_red_CO[1] c_effDiffKnud_red_CO[2] c_effDiffKnud_red_CO[3] +variable dik_CO_1 equal f_effDiffKnud1[1] +variable dik_CO_2 equal f_effDiffKnud1[2] +variable dik_CO_3 equal f_effDiffKnud1[3] + +compute effDiffKnud_red_H2 ore reduce ave f_effDiffKnud_cfd6[1] f_effDiffKnud_cfd6[2] f_effDiffKnud_cfd6[3] +fix effDiffKnud2 ore ave/time ${Nevery} ${Nrepeat} ${WI} c_effDiffKnud_red_H2[1] c_effDiffKnud_red_H2[2] c_effDiffKnud_red_H2[3] +variable dik_H2_1 equal f_effDiffKnud2[1] +variable dik_H2_2 equal f_effDiffKnud2[2] +variable dik_H2_3 equal f_effDiffKnud2[3] + +fix printDiffTerms all print ${WI} "${time} ${dij_CO_1} ${dij_CO_2} ${dij_CO_3} ${dij_H2_1} ${dij_H2_2} ${dij_H2_3} ${dik_CO_1} ${dik_CO_2} ${dik_CO_3} ${dik_H2_1} ${dik_H2_2} ${dik_H2_3}" & + file ../DEM/post/DiffTerm.dat title "#time dij_CO_1 dij_CO_2 dij_CO_3 dij_H2_1 dij_H2_2 dij_H2_3 dik_CO_1 dik_CO_2 dik_CO_3 dik_H2_1 dik_H2_2 dik_H2_3" screen no + +################################################################################ +# compute relative layer radii +# d1 +compute layerRad_d1 d1 reduce ave f_LayerRelRadii[1] f_LayerRelRadii[2] f_LayerRelRadii[3] f_LayerRelRadii[4] +fix layerRad_d1 d1 ave/time ${Nevery} ${Nrepeat} ${WI} c_layerRad_d1[1] c_layerRad_d1[2] c_layerRad_d1[3] c_layerRad_d1[4] +variable rr1_d1 equal f_layerRad_d1[1] +variable rr2_d1 equal f_layerRad_d1[2] +variable rr3_d1 equal f_layerRad_d1[3] +variable rr4_d1 equal f_layerRad_d1[4] + +fix printRelRadiid1 all print ${WI} "${time} ${rr1_d1} ${rr2_d1} ${rr3_d1} ${rr4_d1}" & + file ../DEM/post/relRadii_d1.dat title "#time relRad_d1_1 relRad_d1_2 relRad_d1_3 relRad_d1_4" screen no + +# d2 +compute layerRad_d2 d2 reduce ave f_LayerRelRadii[1] f_LayerRelRadii[2] f_LayerRelRadii[3] f_LayerRelRadii[4] +fix layerRad_d2 d2 ave/time ${Nevery} ${Nrepeat} ${WI} c_layerRad_d2[1] c_layerRad_d2[2] c_layerRad_d2[3] c_layerRad_d2[4] +variable rr1_d2 equal f_layerRad_d2[1] +variable rr2_d2 equal f_layerRad_d2[2] +variable rr3_d2 equal f_layerRad_d2[3] +variable rr4_d2 equal f_layerRad_d2[4] + +fix printRelRadiid2 all print ${WI} "${time} ${rr1_d2} ${rr2_d2} ${rr3_d2} ${rr4_d2}" & + file ../DEM/post/relRadii_d2.dat title "#time relRad_d2_1 relRad_d2_2 relRad_d2_3 relRad_d2_4" screen no + +#d3 +compute layerRad_d3 d3 reduce ave f_LayerRelRadii[1] f_LayerRelRadii[2] f_LayerRelRadii[3] f_LayerRelRadii[4] +fix layerRad_d3 d3 ave/time ${Nevery} ${Nrepeat} ${WI} c_layerRad_d3[1] c_layerRad_d3[2] c_layerRad_d3[3] c_layerRad_d3[4] +variable rr1_d3 equal f_layerRad_d3[1] +variable rr2_d3 equal f_layerRad_d3[2] +variable rr3_d3 equal f_layerRad_d3[3] +variable rr4_d3 equal f_layerRad_d3[4] + +fix printRelRadiid3 all print ${WI} "${time} ${rr1_d3} ${rr2_d3} ${rr3_d3} ${rr4_d3}" & + file ../DEM/post/relRadii_d3.dat title "#time relRad_d3_1 relRad_d3_2 relRad_d3_3 relRad_d3_4" screen no + +# d4 +compute layerRad_d4 d4 reduce ave f_LayerRelRadii[1] f_LayerRelRadii[2] f_LayerRelRadii[3] f_LayerRelRadii[4] +fix layerRad_d4 d4 ave/time ${Nevery} ${Nrepeat} ${WI} c_layerRad_d4[1] c_layerRad_d4[2] c_layerRad_d4[3] c_layerRad_d4[4] +variable rr1_d4 equal f_layerRad_d4[1] +variable rr2_d4 equal f_layerRad_d4[2] +variable rr3_d4 equal f_layerRad_d4[3] +variable rr4_d4 equal f_layerRad_d4[4] + +fix printRelRadiid4 all print ${WI} "${time} ${rr1_d4} ${rr2_d4} ${rr3_d4} ${rr4_d4}" & + file ../DEM/post/relRadii_d4.dat title "#time relRad_d4_1 relRad_d4_2 relRad_d4_3 relRad_d4_4" screen no + +# mass-based averages of all diameters +variable rr1_ave equal 0.154*v_rr1_d1+0.332*v_rr1_d2+0.286*v_rr1_d3+0.228*v_rr1_d4 +variable rr2_ave equal 0.154*v_rr2_d1+0.332*v_rr2_d2+0.286*v_rr2_d3+0.228*v_rr2_d4 +variable rr3_ave equal 0.154*v_rr3_d1+0.332*v_rr3_d2+0.286*v_rr3_d3+0.228*v_rr3_d4 +variable rr4_ave equal 0.154*v_rr4_d1+0.332*v_rr4_d2+0.286*v_rr4_d3+0.228*v_rr4_d4 + +fix printRelRadiiAve all print ${WI} "${time} ${rr1_ave} ${rr2_ave} ${rr3_ave} ${rr4_ave}" & + file ../DEM/post/relRadiiAve.dat title "#time relRad_1 relRad_2 relRad_3 relRad_4" screen no + + diff --git a/tutorials/cfdemSolverRhoPimpleChem/PolydisperseFluidizedBed/R2_FB/DEM/in.liggghts_run b/tutorials/cfdemSolverRhoPimpleChem/PolydisperseFluidizedBed/R2_FB/DEM/in.liggghts_run index 0e6c44d2..b23fa1be 100644 --- a/tutorials/cfdemSolverRhoPimpleChem/PolydisperseFluidizedBed/R2_FB/DEM/in.liggghts_run +++ b/tutorials/cfdemSolverRhoPimpleChem/PolydisperseFluidizedBed/R2_FB/DEM/in.liggghts_run @@ -2,7 +2,8 @@ log ../DEM/log.liggghts thermo_log ../DEM/post/thermo.txt -coarsegraining 7.0 model_check error +variable cg equal 7.0 +coarsegraining ${cg} model_check error atom_style granular atom_modify map array @@ -89,180 +90,14 @@ fix layerDensities ore property/global density_ore vector 7870. 574 # define layer properties fix LayerRelRadii ore property/atom relRadii vector yes no no 1.0 0.999 0.998 0.001 -############### -# Write data into files for post-processing -group part type 1 +################################################################################ +# write data to files for post-processing -variable np equal count(part) variable WI equal 100000 -variable time equal time -compute fr_1 all reduce sum f_fracRed[1] f_fracRed[2] f_fracRed[3] -fix fr_d1 all ave/time 1 1 1 c_fr_1[1] c_fr_1[2] c_fr_1[3] -variable fr_d1_1 equal f_fr_d1[1] -variable fr_d1_2 equal f_fr_d1[2] -variable fr_d1_3 equal f_fr_d1[3] +include ../DEM/in.liggghts_compute_output -# Calculate total fractional reduction to be written into the dump file for postProcessing/graphical representation -variable frOV_d1 equal 1/9*(f_fr_d1[3])+2/9*(f_fr_d1[2])+6/9*(f_fr_d1[1]) - -fix printfr1 all print ${WI} "${time} ${fr_d1_1} ${fr_d1_2} ${fr_d1_3} ${frOV_d1}" file ../DEM/post/fr_d1.dat title "#time fr_d1_1 fr_d1_2 fr_d1_3 fr_overall_d1" - -variable fr_1_divided equal f_fr_d1[1]/${np} -variable fr_2_divided equal f_fr_d1[2]/${np} -variable fr_3_divided equal f_fr_d1[3]/${np} -variable frOV_divided equal 1/9*v_fr_3_divided+2/9*v_fr_2_divided+6/9*v_fr_1_divided - -fix printfrdividied all print ${WI} "${time} ${fr_1_divided} ${fr_2_divided} ${fr_3_divided} ${frOV_divided}" file ../DEM/post/frDivided.dat title "#time fr_1 fr_2 fr_3 frOV" - -### Reactant gas mass change ### -compute dma_CO all reduce sum f_dmA_cfd5[1] f_dmA_cfd5[2] f_dmA_cfd5[3] -fix dmA_f_CO all ave/time 1 1 1 c_dma_CO[1] c_dma_CO[2] c_dma_CO[3] -variable dmA_CO_1 equal f_dmA_f_CO[1] -variable dmA_CO_2 equal f_dmA_f_CO[2] -variable dmA_CO_3 equal f_dmA_f_CO[3] - -compute dma_H2 all reduce sum f_dmA_cfd6[1] f_dmA_cfd6[2] f_dmA_cfd6[3] -fix dmA_f_H2 all ave/time 1 1 1 c_dma_H2[1] c_dma_H2[2] c_dma_H2[3] -variable dmA_H2_1 equal f_dmA_f_H2[1] -variable dmA_H2_2 equal f_dmA_f_H2[2] -variable dmA_H2_3 equal f_dmA_f_H2[3] - -### Write Mass change files to file ### -fix printdmA all print ${WI} "${time} ${dmA_CO_1} ${dmA_CO_2} ${dmA_CO_3} ${dmA_H2_1} ${dmA_H2_2} ${dmA_H2_3}" file ../DEM/post/dmA.dat title "#time dmA_CO_1 dmA_CO_2 dmA_CO_3 dmA_H2_1 dmA_H2_2 dmA_H2_3" - -############### - -compute Aterm_red_CO all reduce sum f_Aterm_cfd5[1] f_Aterm_cfd5[2] f_Aterm_cfd5[3] -fix Aterm1 all ave/time 10 1 10 c_Aterm_red_CO[1] c_Aterm_red_CO[2] c_Aterm_red_CO[3] -variable a_CO_1 equal f_Aterm1[1] -variable a_CO_2 equal f_Aterm1[2] -variable a_CO_3 equal f_Aterm1[3] - -compute Aterm_red_H2 all reduce sum f_Aterm_cfd6[1] f_Aterm_cfd6[2] f_Aterm_cfd6[3] -fix Aterm2 all ave/time 10 1 10 c_Aterm_red_H2[1] c_Aterm_red_H2[2] c_Aterm_red_H2[3] -variable a_H2_1 equal f_Aterm2[1] -variable a_H2_2 equal f_Aterm2[2] -variable a_H2_3 equal f_Aterm2[3] - -compute Bterm_red_CO all reduce sum f_Bterm_cfd5[1] f_Bterm_cfd5[2] f_Bterm_cfd5[3] -fix Bterm1 all ave/time 10 1 10 c_Bterm_red_CO[1] c_Bterm_red_CO[2] c_Bterm_red_CO[3] -variable b_CO_1 equal f_Bterm1[1] -variable b_CO_2 equal f_Bterm1[2] -variable b_CO_3 equal f_Bterm1[3] - -compute Bterm_red_H2 all reduce sum f_Bterm_cfd6[1] f_Bterm_cfd6[2] f_Bterm_cfd6[3] -fix Bterm2 all ave/time 10 1 10 c_Bterm_red_H2[1] c_Bterm_red_H2[2] c_Bterm_red_H2[3] -variable b_H2_1 equal f_Bterm2[1] -variable b_H2_2 equal f_Bterm2[2] -variable b_H2_3 equal f_Bterm2[3] - -compute Massterm_red_CO all reduce sum f_Massterm_cfd5 -fix Massterm1 all ave/time 10 1 10 c_Massterm_red_CO -variable mt_CO equal f_Massterm1 - -compute Massterm_red_H2 all reduce sum f_Massterm_cfd6 -fix Massterm2 all ave/time 10 1 10 c_Massterm_red_H2 -variable mt_H2 equal f_Massterm2 - -fix printAterm all print ${WI} "${time} ${a_CO_1} ${a_CO_2} ${a_CO_3} ${a_H2_1} ${a_H2_2} ${a_H2_3}" file ../DEM/post/Aterm.dat title "#time a_CO_1 aCO_2 a_CO_3 a_H2_1 a_H2_2 a_H2_3" - -fix printBterm all print ${WI} "${time} ${b_CO_1} ${b_CO_2} ${b_CO_3} ${b_H2_1} ${b_H2_2} ${b_H2_3}" file ../DEM/post/Bterm.dat title "#time b_CO_1 b_CO_2 b_CO_3 b_H2_1 b_H2_2 b_H2_3" - -fix printMterm all print ${WI} "${time} ${mt_CO} ${mt_H2}" file ../DEM/post/Mterm.dat title "#time mt_CO mt_H2" - -############### -compute mass_layer all reduce sum f_LayerMasses[1] f_LayerMasses[2] f_LayerMasses[3] f_LayerMasses[4] -fix massLayerPrintout all ave/time 1 1 1 c_mass_layer[1] c_mass_layer[2] c_mass_layer[3] c_mass_layer[4] -variable mL1 equal f_massLayerPrintout[1] -variable mL2 equal f_massLayerPrintout[2] -variable mL3 equal f_massLayerPrintout[3] -variable mL4 equal f_massLayerPrintout[4] - -compute dY_CO all reduce sum f_dY_cfd5[1] f_dY_cfd5[2] f_dY_cfd5[3] -fix dY_CO_Output all ave/time 1 1 1 c_dY_CO[1] c_dY_CO[2] c_dY_CO[3] -variable dY_CO_1 equal f_dY_CO_Output[1] -variable dY_CO_2 equal f_dY_CO_Output[2] -variable dY_CO_3 equal f_dY_CO_Output[3] - -compute dY_H2 all reduce sum f_dY_cfd6[1] f_dY_cfd6[2] f_dY_cfd6[3] -fix dY_H2_Output all ave/time 1 1 1 c_dY_H2[1] c_dY_H2[2] c_dY_H2[3] -variable dY_H2_1 equal f_dY_H2_Output[1] -variable dY_H2_2 equal f_dY_H2_Output[2] -variable dY_H2_3 equal f_dY_H2_Output[3] - -compute xA_CO all reduce sum f_X_CO -fix molarFractionA_CO all ave/time 1 1 1 c_xA_CO -variable xA_CO_1 equal f_molarFractionA_CO - -compute xA_H2 all reduce sum f_X_H2 -fix molarFractionA_H2 all ave/time 1 1 1 c_xA_H2 -variable xA_H2_1 equal f_molarFractionA_H2 - -compute xC_CO2 all reduce sum f_X_CO2 -fix molarFractionC_CO2 all ave/time 1 1 1 c_xC_CO2 -variable xC_CO2_1 equal f_molarFractionC_CO2 - -compute xC_H2O all reduce sum f_X_H2O -fix molarFractionC_H2O all ave/time 1 1 1 c_xC_H2O -variable xC_H2O_1 equal f_molarFractionC_H2O - -fix printMassLayer all print ${WI} "${time} ${mL1} ${mL2} ${mL3} ${mL4}" file ../DEM/post/MassLayers.dat title "#time mL_Fe mL_w mL_m mL_h" - -fix printdmYLayer all print ${WI} "${time} ${dY_CO_1} ${dY_CO_2} ${dY_CO_3} ${dY_H2_1} ${dY_H2_2} ${dY_H2_3}" file ../DEM/post/dmY.dat title "#time dY_CO_1 dY_CO_2 dY_CO_3 dY_H2_1 dY_H2_2 dY_H2_3" - -fix molarFractions all print ${WI} "${time} ${xA_CO_1} ${xA_H2_1} ${xC_CO2_1} ${xC_H2O_1}" file ../DEM/post/molarFractions.dat title "#title x_CO x_H2 x_CO2 x_H2O" - -############### - -compute effDiffBinary_red_CO all reduce sum f_effDiffBinary_cfd5[1] f_effDiffBinary_cfd5[2] f_effDiffBinary_cfd5[3] -fix effDiffBinary1 all ave/time 10 1 10 c_effDiffBinary_red_CO[1] c_effDiffBinary_red_CO[2] c_effDiffBinary_red_CO[3] -variable dij_CO_1 equal f_effDiffBinary1[1] -variable dij_CO_2 equal f_effDiffBinary1[2] -variable dij_CO_3 equal f_effDiffBinary1[3] - -compute effDiffBinary_red_H2 all reduce sum f_effDiffBinary_cfd6[1] f_effDiffBinary_cfd6[2] f_effDiffBinary_cfd6[3] -fix effDiffBinary2 all ave/time 10 1 10 c_effDiffBinary_red_H2[1] c_effDiffBinary_red_H2[2] c_effDiffBinary_red_H2[3] -variable dij_H2_1 equal f_effDiffBinary2[1] -variable dij_H2_2 equal f_effDiffBinary2[2] -variable dij_H2_3 equal f_effDiffBinary2[3] - -compute effDiffKnud_red_CO all reduce sum f_effDiffKnud_cfd5[1] f_effDiffKnud_cfd5[2] f_effDiffKnud_cfd5[3] -fix effDiffKnud1 all ave/time 10 1 10 c_effDiffKnud_red_CO[1] c_effDiffKnud_red_CO[2] c_effDiffKnud_red_CO[3] -variable dik_CO_1 equal f_effDiffKnud1[1] -variable dik_CO_2 equal f_effDiffKnud1[2] -variable dik_CO_3 equal f_effDiffKnud1[3] - -compute effDiffKnud_red_H2 all reduce sum f_effDiffKnud_cfd6[1] f_effDiffKnud_cfd6[2] f_effDiffKnud_cfd6[3] -fix effDiffKnud2 all ave/time 10 1 10 c_effDiffKnud_red_H2[1] c_effDiffKnud_red_H2[2] c_effDiffKnud_red_H2[3] -variable dik_H2_1 equal f_effDiffKnud2[1] -variable dik_H2_2 equal f_effDiffKnud2[2] -variable dik_H2_3 equal f_effDiffKnud2[3] - -fix printDiffTerms all print ${WI} "${time} ${dij_CO_1} ${dij_CO_2} ${dij_CO_3} ${dij_H2_1} ${dij_H2_2} ${dij_H2_3} ${dik_CO_1} ${dik_CO_2} ${dik_CO_3} ${dik_H2_1} ${dik_H2_2} ${dik_H2_3} " file ../DEM/post/DiffTerm.dat title "#time dij_CO_1 dij_CO_2 dij_CO_3 dij_H2_1 dij_H2_2 dij_H2_3 dik_CO_1 dik_CO_2 dik_CO_3 dik_H2_1 dik_H2_2 dik_H2_3" - -############### - -## Check Layer Radii and Write them to files ### -compute layerRad1 all reduce sum f_LayerRelRadii[1] -fix redRad1 all ave/time 1 1 1 c_layerRad1 -variable rr1 equal f_redRad1 - -compute layerRad2 all reduce sum f_LayerRelRadii[2] -fix redRad2 all ave/time 1 1 1 c_layerRad2 -variable rr2 equal f_redRad2 - -compute layerRad3 all reduce sum f_LayerRelRadii[3] -fix redRad3 all ave/time 1 1 1 c_layerRad3 -variable rr3 equal f_redRad3 - -compute layerRad4 all reduce sum f_LayerRelRadii[4] -fix redRad4 all ave/time 1 1 1 c_layerRad4 -variable rr4 equal f_redRad4 - -fix printRelRadii all print ${WI} "${time} ${rr1} ${rr2} ${rr3} ${rr4}" file ../DEM/post/relRadii.dat title "#time relRad_1 relRad_2 relRad_3 relRad_4" - -############### +################################################################################ # screen output compute rke all erotate/sphere thermo_style custom step atoms ke c_rke vol