View Issue Details
| ID | Project | Category | View Status | Date Submitted | Last Update |
|---|---|---|---|---|---|
| 0001843 | OpenFOAM | Bug | public | 2015-09-02 11:57 | 2015-09-02 15:36 |
| Reporter | DanielJ | Assigned To | henry | ||
| Priority | normal | Severity | minor | Reproducibility | N/A |
| Status | resolved | Resolution | fixed | ||
| Platform | GNU/Linux | OS | Ubuntu | OS Version | 14.10 |
| Summary | 0001843: Chemkin Reader element balance fails because of round-off error | ||||
| Description | For complex reactions Chemkin Reader shows an element imbalance for a balanced reaction (I added value of the imbalance to show that it is a round-off error): " --> FOAM FATAL ERROR: Elemental imbalance of 1.110223e-15 in C in reaction "VOLATILES = 9.1H2^1 + 7.2CH4^1 + 13.6CO^1 + 1.2CO2^1"; on line 22 From function chemkinReader::addReaction in file chemistryReaders/chemkinReader/chemkinReader.C at line 758. " To correct this error the imbalance should probably be checked against sqrt(SMALL). In my opinion a even better solution would be an additional, optional, input for Chemkin reader: 'imbalanceTolerance' to allow for definition of custom reactions with some imbalances. | ||||
| Tags | No tags attached. | ||||
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> To correct this error the imbalance should probably be checked against sqrt(SMALL). Have you tested this? > In my opinion a even better solution would be an additional, optional, input for Chemkin reader: 'imbalanceTolerance' to allow for definition of custom reactions with some imbalances. Can you provide a patch? |
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The simple option works, but this is a solution for my particular case. I will prepare a patch with the proposal. |
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chemkinReader-imbalance-tolerance.patch (3,369 bytes)
From abb9c57ffbcbefaab6e2564a84d1a2f569c283f4 Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Daniel=20Jasi=C5=84ski?= <daniel.jasinski@gmail.com>
Date: Wed, 2 Sep 2015 13:58:42 +0200
Subject: [PATCH] chemkinReader imbalance tolerance
---
.../chemistryReaders/chemkinReader/chemkinReader.C | 18 ++++++++++++++----
.../chemistryReaders/chemkinReader/chemkinReader.H | 4 ++++
2 files changed, 18 insertions(+), 4 deletions(-)
diff --git a/src/thermophysicalModels/reactionThermo/chemistryReaders/chemkinReader/chemkinReader.C b/src/thermophysicalModels/reactionThermo/chemistryReaders/chemkinReader/chemkinReader.C
index 701ce73..907a612 100755
--- a/src/thermophysicalModels/reactionThermo/chemistryReaders/chemkinReader/chemkinReader.C
+++ b/src/thermophysicalModels/reactionThermo/chemistryReaders/chemkinReader/chemkinReader.C
@@ -52,6 +52,8 @@ namespace Foam
/* * * * * * * * * * * * * * Private Member Functions * * * * * * * * * * * */
+const Foam::scalar Foam::chemkinReader::defImbalanceTol_ = sqrt(SMALL);
+
const char* Foam::chemkinReader::reactionTypeNames[4] =
{
"irreversible",
@@ -753,10 +755,11 @@ void Foam::chemkinReader::addReaction
forAll(nAtoms, i)
{
- if (mag(nAtoms[i]) > SMALL)
+ if (mag(nAtoms[i]) > imbalanceTol_)
{
FatalErrorIn("chemkinReader::addReaction")
- << "Elemental imbalance in " << elementNames_[i]
+ << "Elemental imbalance of " << mag(nAtoms[i])
+ << " in " << elementNames_[i]
<< " in reaction" << nl
<< reactions_.last() << nl
<< " on line " << lineNo_-1
@@ -839,7 +842,8 @@ Foam::chemkinReader::chemkinReader
specieNames_(10),
speciesTable_(species),
reactions_(speciesTable_, speciesThermo_),
- newFormat_(newFormat)
+ newFormat_(newFormat),
+ imbalanceTol_(defImbalanceTol_)
{
read(CHEMKINFileName, thermoFileName);
}
@@ -855,13 +859,19 @@ Foam::chemkinReader::chemkinReader
specieNames_(10),
speciesTable_(species),
reactions_(speciesTable_, speciesThermo_),
- newFormat_(thermoDict.lookupOrDefault("newFormat", false))
+ newFormat_(thermoDict.lookupOrDefault("newFormat", false)),
+ imbalanceTol_(defImbalanceTol_)
{
if (newFormat_)
{
Info<< "Reading CHEMKIN thermo data in new file format" << endl;
}
+ if (thermoDict.found("imbalanceTolerance"))
+ {
+ imbalanceTol_ = readScalar(thermoDict.lookup("imbalanceTolerance"));
+ }
+
fileName chemkinFile(fileName(thermoDict.lookup("CHEMKINFile")).expand());
fileName thermoFile = fileName::null;
diff --git a/src/thermophysicalModels/reactionThermo/chemistryReaders/chemkinReader/chemkinReader.H b/src/thermophysicalModels/reactionThermo/chemistryReaders/chemkinReader/chemkinReader.H
index ad1c50a..9f509ee 100755
--- a/src/thermophysicalModels/reactionThermo/chemistryReaders/chemkinReader/chemkinReader.H
+++ b/src/thermophysicalModels/reactionThermo/chemistryReaders/chemkinReader/chemkinReader.H
@@ -211,6 +211,10 @@ private:
//- Flag to indicate that file is in new format
Switch newFormat_;
+ //- Tolerance for element imbalance in a reaction
+ static const scalar defImbalanceTol_;
+ scalar imbalanceTol_;
+
// Private Member Functions
--
1.9.1
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solid-temperature-report.patch (1,696 bytes)
From 8e71a0853f63885f5a209f7833c05522f93f3ec0 Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Daniel=20Jasi=C5=84ski?= <daniel.jasinski@gmail.com>
Date: Wed, 2 Sep 2015 14:07:35 +0200
Subject: [PATCH] solid temperature report
---
.../chtMultiRegionFoam/chtMultiRegionSimpleFoam/solid/solveSolid.H | 3 ++-
.../solvers/heatTransfer/chtMultiRegionFoam/solid/solveSolid.H | 3 ++-
2 files changed, 4 insertions(+), 2 deletions(-)
diff --git a/applications/solvers/heatTransfer/chtMultiRegionFoam/chtMultiRegionSimpleFoam/solid/solveSolid.H b/applications/solvers/heatTransfer/chtMultiRegionFoam/chtMultiRegionSimpleFoam/solid/solveSolid.H
index d455bb0..d0f13dd 100755
--- a/applications/solvers/heatTransfer/chtMultiRegionFoam/chtMultiRegionSimpleFoam/solid/solveSolid.H
+++ b/applications/solvers/heatTransfer/chtMultiRegionFoam/chtMultiRegionSimpleFoam/solid/solveSolid.H
@@ -24,4 +24,5 @@
thermo.correct();
-Info<< "Min/max T:" << min(thermo.T()) << ' ' << max(thermo.T()) << endl;
+Info<< "Min/max T:" << min(thermo.T()).value() << ' '
+ << max(thermo.T()).value() << endl;
diff --git a/applications/solvers/heatTransfer/chtMultiRegionFoam/solid/solveSolid.H b/applications/solvers/heatTransfer/chtMultiRegionFoam/solid/solveSolid.H
index 27f1737..49fd39e 100755
--- a/applications/solvers/heatTransfer/chtMultiRegionFoam/solid/solveSolid.H
+++ b/applications/solvers/heatTransfer/chtMultiRegionFoam/solid/solveSolid.H
@@ -30,7 +30,8 @@ if (finalIter)
thermo.correct();
-Info<< "Min/max T:" << min(thermo.T()) << ' ' << max(thermo.T()) << endl;
+Info<< "Min/max T:" << min(thermo.T()).value() << ' '
+ << max(thermo.T()).value() << endl;
if (finalIter)
{
--
1.9.1
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I uploaded the patch, it was tested and works fine. Additionally I uploaded small patch with corrected solid temperature report in CHT solvers. |
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Thanks for the patches. Could you also provide the complete files as I need to merge the changes into 2.4.x and dev and the patches are unlikely to apply correctly. |
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Here you are :) |
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Resolved in OpenFOAM-2.4.x: commit 51457432eeff0028f5c97ef1fc87b87760bdb1b4 Resolved in OpenFOAM-dev: commit f00623d40a5eef1cee97314f297647774c504a8e |
| Date Modified | Username | Field | Change |
|---|---|---|---|
| 2015-09-02 11:57 | DanielJ | New Issue | |
| 2015-09-02 11:59 | henry | Note Added: 0005312 | |
| 2015-09-02 12:34 | DanielJ | Note Added: 0005314 | |
| 2015-09-02 13:12 | DanielJ | File Added: chemkinReader-imbalance-tolerance.patch | |
| 2015-09-02 13:12 | DanielJ | File Added: solid-temperature-report.patch | |
| 2015-09-02 13:14 | DanielJ | Note Added: 0005315 | |
| 2015-09-02 13:17 | henry | Note Added: 0005316 | |
| 2015-09-02 13:26 | DanielJ | File Added: chemkinReader.zip | |
| 2015-09-02 13:28 | DanielJ | File Added: chtMultiRegionFoam.zip | |
| 2015-09-02 13:29 | DanielJ | Note Added: 0005317 | |
| 2015-09-02 15:36 | henry | Note Added: 0005318 | |
| 2015-09-02 15:36 | henry | Status | new => resolved |
| 2015-09-02 15:36 | henry | Resolution | open => fixed |
| 2015-09-02 15:36 | henry | Assigned To | => henry |
