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Fix initial He4 mass fraction in Detonation (#2806)
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There were two separate issues with the helium mass fraction calculation:

If any of cfrac, nfrac, or ofrac were zero, the corresponding mass fractions would be clamped to smallx, but the helium mass fraction didn't account for this.

The number of remaining species was one too high, as it should also exclude He4.
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@yut23
yut23 authored Mar 27, 2024
1 parent 07c4e95 commit 21c2bc5
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138 changes: 69 additions & 69 deletions Exec/science/Detonation/ci-benchmarks/sdc_det_plt00040_extrema.out
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Original file line number Diff line number Diff line change
@@ -1,79 +1,79 @@
plotfile = det_x_plt00040
time = 5.1558159133685604e-06
time = 5.1558159140336702e-06
variables minimum value maximum value
density 185259613.21 216639295.98
xmom -76364812859 2.9487648003e+16
density 185259659.3 216625503.34
xmom -13760057465 2.9527146771e+16
ymom 0 0
zmom 0 0
rho_E 1.3062473824e+26 2.7890630574e+26
rho_e 1.3062473824e+26 2.7748033958e+26
Temp 50000004.458 7845854782
rho_H1 2.1207015241e-22 0.020000144873
rho_He3 0.0017224909604 0.021023115362
rho_He4 94365290.111 200001891.25
rho_C12 0.020000000212 21243051.967
rho_N14 1.9999977239e-22 0.020000190213
rho_O16 0.019999999996 19209.485639
rho_Ne20 0.019999999996 9734.6358293
rho_Mg24 0.019999999996 23306.635461
rho_Si28 0.019999999996 2013766.0467
rho_S32 0.019999999996 1654854.387
rho_Ar36 0.019999999996 821077.40202
rho_Ca40 0.019999999996 724428.55057
rho_Ti44 0.019999999996 34137.672926
rho_Cr48 0.019999999996 78094.207516
rho_Fe52 0.019999999996 277975.05929
rho_Fe54 0.019999999996 94999519.274
rho_Ni56 0.019999999996 2236723.6985
rho_n 2.1207015241e-22 234580.251
rho_p 0.019999995434 3609846.1745
rho_enuc -4.6916352344e+29 3.5793978339e+32
pressure 5.5236728673e+25 1.1610546577e+26
kineng 0 2.0430835425e+24
soundspeed 612864631.35 895226082.4
Gamma_1 1.359975607 1.3820247131
MachNumber 0 0.16100811998
uplusc 612864631.35 999536286.21
uminusc -895226453.03 -612859846.92
entropy 98214771.47 336273518.24
rho_E 1.3062473821e+26 2.7889438781e+26
rho_e 1.3062473821e+26 2.7747059271e+26
Temp 50000000.026 7845854559
rho_H1 2.1203665799e-22 0.020000114043
rho_He3 0.0017224849005 0.021021778892
rho_He4 94384549.451 200001582.65
rho_C12 0.020000000216 21181006.118
rho_N14 1.9999997268e-22 0.020000159166
rho_O16 0.02 19209.472033
rho_Ne20 0.02 3403.302453
rho_Mg24 0.02 23330.215568
rho_Si28 0.02 2016074.1508
rho_S32 0.02 1656865.76
rho_Ar36 0.02 822126.88981
rho_Ca40 0.02 725125.60248
rho_Ti44 0.02 34184.806642
rho_Cr48 0.02 78126.082381
rho_Fe52 0.02 278040.09021
rho_Fe54 0.02 94986843.638
rho_Ni56 0.02 2239055.987
rho_n 0.020000004562 234580.08802
rho_p 0.019999995438 3609282.9073
rho_enuc -4.6902991452e+29 3.5778382148e+32
pressure 5.5236728651e+25 1.1610543806e+26
kineng 0 2.047804488e+24
soundspeed 612864631.21 895226062.8
Gamma_1 1.3599756296 1.3819790602
MachNumber 0 0.16114515958
uplusc 612864631.21 999634014.46
uminusc -895226128.14 -612860627.32
entropy 98214767.758 336273492.62
magvort 0 0
divu -97902.982158 33744.686211
eint_E 6.5312369121e+17 1.3804344246e+18
eint_e 6.5312369121e+17 1.3804344246e+18
logden 8.267780753 8.3357372357
StateErr_0 185259613.21 216639295.98
StateErr_1 50000004.458 7845854782
StateErr_2 1e-30 9.9999779304e-11
X(H1) 1e-30 9.9999779304e-11
X(He3) 8.9859771063e-12 9.9999601234e-11
X(He4) 0.48406305162 0.9999999982
X(C12) 1.0000000106e-10 0.10016992833
X(N14) 1e-30 1.0000000525e-10
X(O16) 9.999999998e-11 9.6047401986e-05
X(Ne20) 9.999999998e-11 4.5902903915e-05
X(Mg24) 9.999999998e-11 0.00011109993006
X(Si28) 9.999999998e-11 0.010051430746
X(S32) 9.999999998e-11 0.0083423100958
X(Ar36) 9.999999998e-11 0.004162785426
X(Ca40) 9.999999998e-11 0.0037083550771
X(Ti44) 9.999999998e-11 0.00017290662768
X(Cr48) 9.999999998e-11 0.00040059772358
X(Fe52) 9.999999998e-11 0.001337522714
X(Fe54) 9.999999998e-11 0.46488979858
X(Ni56) 9.999999998e-11 0.010324644421
X(n) 1e-30 0.0011729007238
X(p) 9.9999977087e-11 0.017592929732
abar 4.000000001 6.7312458561
Ye 0.49998677577 0.50001556472
x_velocity -381.82392939 138572160.27
divu -97879.954761 33763.419428
eint_E 6.5312369103e+17 1.3804343698e+18
eint_e 6.5312369103e+17 1.3804343698e+18
logden 8.267780861 8.3357095848
StateErr_0 185259659.3 216625503.34
StateErr_1 50000000.026 7845854559
StateErr_2 1e-30 9.9999779324e-11
X(H1) 1e-30 9.9999779324e-11
X(He3) 8.9862145938e-12 9.9999601254e-11
X(He4) 0.48407561714 0.9999999982
X(C12) 1.0000000108e-10 0.099893133188
X(N14) 1e-30 1.0000000432e-10
X(O16) 1e-10 9.6047335509e-05
X(Ne20) 1e-10 1.6050538078e-05
X(Mg24) 1e-10 0.00011120690546
X(Si28) 1e-10 0.010059247336
X(S32) 1e-10 0.0083490446432
X(Ar36) 1e-10 0.0041662673673
X(Ca40) 1e-10 0.0037091533301
X(Ti44) 1e-10 0.00017295101573
X(Cr48) 1e-10 0.00040068985616
X(Fe52) 1e-10 0.0013377863567
X(Fe54) 1e-10 0.46486808681
X(Ni56) 1e-10 0.010336068249
X(n) 1.0000002281e-10 0.001172900139
X(p) 9.9999977027e-11 0.017594951746
abar 4.000000001 6.7310197958
Ye 0.49998669648 0.50001557929
x_velocity -68.800275809 138706560.7
y_velocity 0 0
z_velocity 0 0
t_sound_t_enuc 3.4412406672e-13 0.97497430527
enuc -2.4944881551e+21 1.6522384906e+24
magvel 0 138572160.27
radvel -381.82392939 138572160.27
circvel 0 2
magmom 0 2.9487648003e+16
t_sound_t_enuc 3.4412406685e-13 0.97470686938
enuc -2.4937801624e+21 1.6516237283e+24
magvel 0 138706560.7
radvel -68.800275809 138706560.7
circvel 0 2.8284271247
magmom 0 2.9527146771e+16
angular_momentum_x 0 0
angular_momentum_y 0 0
angular_momentum_z 0 0
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9 changes: 7 additions & 2 deletions Exec/science/Detonation/problem_initialize.H
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Original file line number Diff line number Diff line change
Expand Up @@ -55,10 +55,15 @@ void problem_initialize ()

if (problem::in14 >= 0) {
problem::xn[problem::in14] = amrex::max(problem::nfrac, problem::smallx);
problem::xn[problem::ihe4] = 1.0_rt - problem::cfrac - problem::nfrac - problem::ofrac - (NumSpec - 3) * problem::smallx;
problem::xn[problem::ihe4] = 1.0_rt - problem::xn[problem::ic12]
- problem::xn[problem::in14]
- problem::xn[problem::io16]
- (NumSpec - 4) * problem::smallx;
}
else {
problem::xn[problem::ihe4] = 1.0_rt - problem::cfrac - problem::ofrac - (NumSpec - 2) * problem::smallx;
problem::xn[problem::ihe4] = 1.0_rt - problem::xn[problem::ic12]
- problem::xn[problem::io16]
- (NumSpec - 3) * problem::smallx;
}

// Set the ambient material
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