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fix: reenable floating point exceptions (#3300)
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* reintroduce GEOS_ENABLE_FPE to GeosxOptions.cmake

* give Compositional[/Well]MultiphaseBase::m_maxRelativeCompDensChange a usable default value

* some modifications for fpe on testFlowStatistics

* update TPL paths. more fixes for CO2SolubilityDuanSun.cpp

* just disable FPE for testVTKImport

* allow failure of SeismicityRate_poromechanics_1d_smoke_01,SeismicityRate_poromechanics_1d_smoke_02,elas3D_Q3_abc_smoke_01,elas3D_Q3_abc_smoke_08,elas3D_Q3_abc_fs_smoke_01,elas3D_Q3_abc_fs_smoke_08 which all generate FPE's
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@rrsettgast
rrsettgast committed Sep 17, 2024
1 parent 10082b6 commit 917c9e2
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Showing 17 changed files with 70 additions and 29 deletions.
2 changes: 1 addition & 1 deletion .devcontainer/devcontainer.json
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Expand Up @@ -2,7 +2,7 @@
"build": {
"dockerfile": "Dockerfile",
"args": {
"GEOS_TPL_TAG": "278-500"
"GEOS_TPL_TAG": "280-510"
}
},
"runArgs": [
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4 changes: 2 additions & 2 deletions .integrated_tests.yaml
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@@ -1,7 +1,7 @@
baselines:
bucket: geosx
baseline: integratedTests/baseline_integratedTests-pr3283-6949-4ee437f
baseline: integratedTests/baseline_integratedTests-pr3300-7077-1277f18

allow_fail:
all: ''
streak: pennyShapedToughnessDominated_smoke_01,pennyShapedViscosityDominated_smoke_01,pknViscosityDominated_smoke_01
streak: pennyShapedToughnessDominated_smoke_01,pennyShapedViscosityDominated_smoke_01,pknViscosityDominated_smoke_01,SeismicityRate_poromechanics_1d_smoke_01,SeismicityRate_poromechanics_1d_smoke_02,elas3D_Q3_abc_smoke_01,elas3D_Q3_abc_smoke_08,elas3D_Q3_abc_fs_smoke_01,elas3D_Q3_abc_fs_smoke_08
4 changes: 4 additions & 0 deletions BASELINE_NOTES.md
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Expand Up @@ -6,6 +6,10 @@ This file is designed to track changes to the integrated test baselines.
Any developer who updates the baseline ID in the .integrated_tests.yaml file is expected to create an entry in this file with the pull request number, date, and their justification for rebaselining.
These notes should be in reverse-chronological order, and use the following time format: (YYYY-MM-DD).

PR #3300 (2024-08-28)
======================
Re-enable floating point exceptions. Rebaseline due to minor changing default value of maxRelativeCompDensChange from 1.7976931348623157e+308 to 1.7976931348623157e+208.


PR #3283 (2024-08-22)
======================
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3 changes: 3 additions & 0 deletions host-configs/LLNL/dane-gcc-12.cmake
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Expand Up @@ -6,4 +6,7 @@ set(MPI_HOME /usr/tce/packages/mvapich2/mvapich2-2.3.7-gcc-12.1.1-magic CACHE PA
# ATS
set(ATS_ARGUMENTS "--machine slurm112" CACHE STRING "")

# This is here to note the required flags for using valgrind. These will have to be propagated to the TPL's
#set( CMAKE_CXX_FLAGS "-march=x86-64-v2 -mno-avx512f" CACHE STRING "" FORCE)

include(${CMAKE_CURRENT_LIST_DIR}/llnl-cpu-base.cmake)
4 changes: 4 additions & 0 deletions host-configs/LLNL/ruby-clang-14.cmake
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Expand Up @@ -2,5 +2,9 @@ include(${CMAKE_CURRENT_LIST_DIR}/../../src/coreComponents/LvArray/host-configs/

# MPI
set(MPI_HOME /usr/tce/packages/mvapich2/mvapich2-2.3.7-clang-14.0.6-magic CACHE PATH "")
# This is here to note the required flags for using valgrind. These will have to be propagated to the TPL's
#set( CMAKE_CXX_FLAGS "-march=x86-64-v2 -mno-avx512f" CACHE STRING "" FORCE)
# This is what is required for using address sanitizer. This should be put into GeosxOptions.cmake when it is incorporated into the build options.
#set( CMAKE_CXX_FLAGS "-g -O2 -fno-omit-frame-pointer -fsanitize=address" CACHE STRING "" FORCE)

include(${CMAKE_CURRENT_LIST_DIR}/llnl-cpu-base.cmake)
3 changes: 2 additions & 1 deletion src/cmake/GeosxOptions.cmake
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Expand Up @@ -4,7 +4,8 @@ message( "CMAKE_SYSTEM_NAME = ${CMAKE_SYSTEM_NAME}" )
message( "CMAKE_HOST_APPLE = ${CMAKE_HOST_APPLE}" )

### OPTIONS ###
option( GEOS_ENABLE_TESTS "" ON )
option( GEOS_ENABLE_FPE "Enables floating point exceptions" ON )
option( GEOS_ENABLE_TESTS "Enables unit tests" ON )
option( ENABLE_CALIPER "Enables Caliper instrumentation" OFF )

option( ENABLE_MATHPRESSO "" ON )
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2 changes: 1 addition & 1 deletion src/coreComponents/LvArray
Submodule LvArray updated 1 files
+1 −1 host-configs/LLNL/llnl-tpls-base.cmake
50 changes: 34 additions & 16 deletions src/coreComponents/constitutive/fluid/multifluid/CO2Brine/functions/CO2SolubilityDuanSun.cpp
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Expand Up @@ -32,14 +32,14 @@ namespace PVTProps
namespace
{

constexpr real64 P_Pa_f = 1e+5;
constexpr real64 P_c = 73.773 * P_Pa_f;
constexpr real64 T_c = 304.1282;
constexpr real64 Rgas = constants::gasConstant;
constexpr real64 V_c = Rgas*T_c/P_c;
inline constexpr real64 P_Pa_f = 1e+5;
inline constexpr real64 P_c = 73.773 * P_Pa_f;
inline constexpr real64 T_c = 304.1282;
inline constexpr real64 Rgas = constants::gasConstant;
inline constexpr real64 V_c = Rgas*T_c/P_c;

// these coefficients are in Table (A1) of Duan and Sun (2003)
constexpr real64 acoef[] =
inline constexpr real64 acoef[15] =
{ 8.99288497e-2, -4.94783127e-1, 4.77922245e-2, 1.03808883e-2, -2.82516861e-2, 9.49887563e-2, 5.20600880e-4,
-2.93540971e-4, -1.77265112e-3, -2.51101973e-5, 8.93353441e-5, 7.88998563e-5, -1.66727022e-2, 1.398, 2.96e-2 };

Expand All @@ -65,7 +65,7 @@ real64 co2EOS( real64 const & T, real64 const & P, real64 const & V_r )
real64 PWater( real64 const & T )
{
// these coefficients are defined in Table (B1) of Duan and Sun (2003)
constexpr real64 ccoef[] = { -38.640844, 5.8948420, 59.876516, 26.654627, 10.637097 };
static constexpr real64 ccoef[5] = { -38.640844, 5.8948420, 59.876516, 26.654627, 10.637097 };

// H2O critical pressure (bars)
real64 const P_c_w = 220.85;
Expand All @@ -92,18 +92,36 @@ real64 logF( real64 const & T, real64 const & P, real64 const & V_r )
real64 const T_r = units::convertCToK( T ) / T_c;
real64 const Z = P_r * V_r/T_r;

real64 const inv_T_r = 1.0/T_r;
real64 const inv_T_r2 = inv_T_r*inv_T_r;
real64 const inv_T_r3 = inv_T_r2*inv_T_r;
real64 const inv_V_r = 1.0/V_r;
real64 const inv_V_r2 = inv_V_r*inv_V_r;
real64 const inv_V_r3 = inv_V_r2*inv_V_r;
real64 const inv_V_r4 = inv_V_r3*inv_V_r;
real64 const inv_V_r5 = inv_V_r4*inv_V_r;

// fugacity coefficient of CO2, equation (A6) of Duan and Sun (2003)
real64 const log_f = Z - 1 - log( Z ) +
( acoef[0] + acoef[1]/T_r/T_r + acoef[2]/T_r/T_r/T_r )/V_r
+ ( acoef[3] + acoef[4]/T_r/T_r + acoef[5]/T_r/T_r/T_r )/2.0/V_r/V_r
+ ( acoef[6] + acoef[7]/T_r/T_r + acoef[8]/T_r/T_r/T_r )/4.0/V_r/V_r/V_r/V_r
+ ( acoef[9] + acoef[10]/T_r/T_r + acoef[11]/T_r/T_r/T_r )/5.0/V_r/V_r/V_r/V_r/V_r
+ acoef[12]/2.0/T_r/T_r/T_r/acoef[14] * ( acoef[13] + 1.0 - (acoef[13] + 1.0 + acoef[14]/V_r/V_r) * exp( -acoef[14]/V_r/V_r ) );
( acoef[0] + acoef[1]*inv_T_r2 + acoef[2]*inv_T_r3 )*inv_V_r
+ ( acoef[3] + acoef[4]*inv_T_r2 + acoef[5]*inv_T_r3 )*0.5*inv_V_r2
+ ( acoef[6] + acoef[7]*inv_T_r2 + acoef[8]*inv_T_r3 )*0.25*inv_V_r4
+ ( acoef[9] + acoef[10]*inv_T_r2 + acoef[11]*inv_T_r3 )*0.2*inv_V_r5
+ acoef[12]*0.5*inv_T_r3/acoef[14] * ( acoef[13] + 1.0 - (acoef[13] + 1.0 + acoef[14]*inv_V_r2) * exp( -acoef[14]*inv_V_r2 ) );
//This causes a divide by zero FPE when using clang14 on ruby
// real64 const log_f = Z - 1 - log( Z ) +
// ( acoef[0] + acoef[1]/T_r/T_r + acoef[2]/T_r/T_r/T_r )/V_r
// + ( acoef[3] + acoef[4]/T_r/T_r + acoef[5]/T_r/T_r/T_r )/2.0/V_r/V_r
// + ( acoef[6] + acoef[7]/T_r/T_r + acoef[8]/T_r/T_r/T_r )/4.0/V_r/V_r/V_r/V_r
// + ( acoef[9] + acoef[10]/T_r/T_r + acoef[11]/T_r/T_r/T_r )/5.0/V_r/V_r/V_r/V_r/V_r
// + acoef[12]/2.0/T_r/T_r/T_r/acoef[14] * ( acoef[13] + 1.0 - (acoef[13] + 1.0 + acoef[14]/V_r/V_r) * exp(
// -acoef[14]/V_r/V_r ) );


return log_f;
}

real64 Par( real64 const & T, real64 const & P, real64 const * cc )
real64 Par( real64 const & T, real64 const & P, real64 const (&cc)[11] )
{
// "equation for the parameters", see equation (7) of Duan and Sun (2003)
real64 x = cc[0]
Expand Down Expand Up @@ -162,11 +180,11 @@ void calculateCO2Solubility( string const & functionName,
array1d< real64 > const & values )
{
// Interaction parameters, see Table 2 of Duan and Sun (2003)
constexpr real64 mu[] =
static constexpr real64 mu[11] =
{ 28.9447706, -0.0354581768, -4770.67077, 1.02782768e-5, 33.8126098, 9.04037140e-3,
-1.14934031e-3, -0.307405726, -0.0907301486, 9.32713393e-4, 0 };
constexpr real64 lambda[] = { -0.411370585, 6.07632013e-4, 97.5347708, 0, 0, 0, 0, -0.0237622469, 0.0170656236, 0, 1.41335834e-5 };
constexpr real64 zeta[] = { 3.36389723e-4, -1.98298980e-5, 0, 0, 0, 0, 0, 2.12220830e-3, -5.24873303e-3, 0, 0 };
static constexpr real64 lambda[11] = { -0.411370585, 6.07632013e-4, 97.5347708, 0, 0, 0, 0, -0.0237622469, 0.0170656236, 0, 1.41335834e-5 };
static constexpr real64 zeta[11] = { 3.36389723e-4, -1.98298980e-5, 0, 0, 0, 0, 0, 2.12220830e-3, -5.24873303e-3, 0, 0 };

localIndex const nPressures = tableCoords.nPressures();
localIndex const nTemperatures = tableCoords.nTemperatures();
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5 changes: 5 additions & 0 deletions src/coreComponents/linearAlgebra/interfaces/hypre/HypreInterface.cpp
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Expand Up @@ -40,6 +40,11 @@ namespace geos

void HypreInterface::initialize()
{
#ifdef GEOS_USE_OPENMP
GEOS_LOG_RANK_0_IF( omp_get_max_threads()>1,
"OMP_NUM_THREADS > 1 may not be optimal for certain hypre preconditioning options. " );
#endif

HYPRE_Init();
#if GEOS_USE_HYPRE_DEVICE == GEOS_USE_HYPRE_CUDA || GEOS_USE_HYPRE_DEVICE == GEOS_USE_HYPRE_HIP
HYPRE_SetExecutionPolicy( HYPRE_EXEC_DEVICE );
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2 changes: 2 additions & 0 deletions src/coreComponents/mainInterface/ProblemManager.cpp
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Expand Up @@ -139,6 +139,8 @@ ProblemManager::ProblemManager( conduit::Node & root ):
setRestartFlags( RestartFlags::WRITE ).
setDescription( "Whether to disallow using pinned memory allocations for MPI communication buffers." );

chai::ArrayManager::getInstance()->disableCallbacks();

}

ProblemManager::~ProblemManager()
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2 changes: 1 addition & 1 deletion src/coreComponents/physicsSolvers/fluidFlow/CompositionalMultiphaseBase.cpp
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Expand Up @@ -127,7 +127,7 @@ CompositionalMultiphaseBase::CompositionalMultiphaseBase( const string & name,
this->registerWrapper( viewKeyStruct::maxRelativeCompDensChangeString(), &m_maxRelativeCompDensChange ).
setSizedFromParent( 0 ).
setInputFlag( InputFlags::OPTIONAL ).
setApplyDefaultValue( LvArray::NumericLimits< real64 >::max ). // disabled by default
setApplyDefaultValue( LvArray::NumericLimits< real64 >::max/1.0e100 ). // disabled by default
setDescription( "Maximum (relative) change in a component density in a Newton iteration" );

this->registerWrapper( viewKeyStruct::allowLocalCompDensChoppingString(), &m_allowCompDensChopping ).
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2 changes: 1 addition & 1 deletion src/coreComponents/physicsSolvers/fluidFlow/wells/CompositionalMultiphaseWell.cpp
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Expand Up @@ -88,7 +88,7 @@ CompositionalMultiphaseWell::CompositionalMultiphaseWell( const string & name,
this->registerWrapper( viewKeyStruct::maxRelativeCompDensChangeString(), &m_maxRelativeCompDensChange ).
setSizedFromParent( 0 ).
setInputFlag( InputFlags::OPTIONAL ).
setApplyDefaultValue( LvArray::NumericLimits< real64 >::max ). // disabled by default
setApplyDefaultValue( LvArray::NumericLimits< real64 >::max/1.0e100 ). // disabled by default
setDescription( "Maximum (relative) change in a component density between two Newton iterations" );

this->registerWrapper( viewKeyStruct::maxRelativePresChangeString(), &m_maxRelativePresChange ).
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2 changes: 1 addition & 1 deletion src/coreComponents/schema/docs/CompositionalMultiphaseFVM.rst
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Expand Up @@ -15,7 +15,7 @@ kappaminDBC real64
logLevel integer 0 Log level
maxAbsolutePressureChange real64 -1 Maximum (absolute) pressure change in a Newton iteration
maxCompFractionChange real64 0.5 Maximum (absolute) change in a component fraction in a Newton iteration
maxRelativeCompDensChange real64 1.79769e+308 Maximum (relative) change in a component density in a Newton iteration
maxRelativeCompDensChange real64 1.79769e+208 Maximum (relative) change in a component density in a Newton iteration
maxRelativePressureChange real64 0.5 Maximum (relative) change in pressure in a Newton iteration
maxRelativeTemperatureChange real64 0.5 Maximum (relative) change in temperature in a Newton iteration
maxSequentialCompDensChange real64 1 Maximum (absolute) component density change in a sequential iteration, used for outer loop convergence check
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2 changes: 1 addition & 1 deletion src/coreComponents/schema/docs/CompositionalMultiphaseHybridFVM.rst
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Expand Up @@ -12,7 +12,7 @@ isThermal integer 0 Flag i
logLevel integer 0 Log level
maxAbsolutePressureChange real64 -1 Maximum (absolute) pressure change in a Newton iteration
maxCompFractionChange real64 0.5 Maximum (absolute) change in a component fraction in a Newton iteration
maxRelativeCompDensChange real64 1.79769e+308 Maximum (relative) change in a component density in a Newton iteration
maxRelativeCompDensChange real64 1.79769e+208 Maximum (relative) change in a component density in a Newton iteration
maxRelativePressureChange real64 0.5 Maximum (relative) change in pressure in a Newton iteration
maxRelativeTemperatureChange real64 0.5 Maximum (relative) change in temperature in a Newton iteration
maxSequentialCompDensChange real64 1 Maximum (absolute) component density change in a sequential iteration, used for outer loop convergence check
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4 changes: 2 additions & 2 deletions src/coreComponents/schema/schema.xsd
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Expand Up @@ -2450,7 +2450,7 @@ the relative residual norm satisfies:
<!--maxCompFractionChange => Maximum (absolute) change in a component fraction in a Newton iteration-->
<xsd:attribute name="maxCompFractionChange" type="real64" default="0.5" />
<!--maxRelativeCompDensChange => Maximum (relative) change in a component density in a Newton iteration-->
<xsd:attribute name="maxRelativeCompDensChange" type="real64" default="1.79769e+308" />
<xsd:attribute name="maxRelativeCompDensChange" type="real64" default="1.79769e+208" />
<!--maxRelativePressureChange => Maximum (relative) change in pressure in a Newton iteration-->
<xsd:attribute name="maxRelativePressureChange" type="real64" default="0.5" />
<!--maxRelativeTemperatureChange => Maximum (relative) change in temperature in a Newton iteration-->
Expand Down Expand Up @@ -2536,7 +2536,7 @@ the relative residual norm satisfies:
<!--maxCompFractionChange => Maximum (absolute) change in a component fraction in a Newton iteration-->
<xsd:attribute name="maxCompFractionChange" type="real64" default="0.5" />
<!--maxRelativeCompDensChange => Maximum (relative) change in a component density in a Newton iteration-->
<xsd:attribute name="maxRelativeCompDensChange" type="real64" default="1.79769e+308" />
<xsd:attribute name="maxRelativeCompDensChange" type="real64" default="1.79769e+208" />
<!--maxRelativePressureChange => Maximum (relative) change in pressure in a Newton iteration-->
<xsd:attribute name="maxRelativePressureChange" type="real64" default="0.5" />
<!--maxRelativeTemperatureChange => Maximum (relative) change in temperature in a Newton iteration-->
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2 changes: 0 additions & 2 deletions src/coreComponents/unitTests/constitutiveTests/CMakeLists.txt
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Expand Up @@ -53,8 +53,6 @@ foreach(test ${gtest_geosx_tests})
SOURCES ${test}
OUTPUT_DIR ${TEST_OUTPUT_DIRECTORY}
DEPENDS_ON ${decoratedDependencies} ${tplDependencyList} )

blt_print_target_properties( TARGET ${test_name} )
geos_add_test( NAME ${test_name}
COMMAND ${test_name} )

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6 changes: 6 additions & 0 deletions src/coreComponents/unitTests/meshTests/testVTKImport.cpp
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Expand Up @@ -17,6 +17,7 @@
// Source includes
#include "codingUtilities/UnitTestUtilities.hpp"
#include "dataRepository/xmlWrapper.hpp"
#include "LvArray/src/system.hpp"
#include "mainInterface/GeosxState.hpp"
#include "mainInterface/initialization.hpp"
#include "mesh/MeshManager.hpp"
Expand All @@ -41,6 +42,8 @@

#include <filesystem>

#include <fenv.h>


using namespace geos;
using namespace geos::testing;
Expand Down Expand Up @@ -97,6 +100,9 @@ class TestFractureImport : public ::testing::Test

void SetUp() override
{
// Disable floating point exceptions for the tests.
// clang15 on x86_64 does throws an FPE.
LvArray::system::disableFloatingPointExceptions( FE_ALL_EXCEPT );
if( MpiWrapper::commRank() == 0 )
{
namespace fs = std::filesystem;
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