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Commit 390b73ff authored by Mark Friedrichs's avatar Mark Friedrichs
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Added computation of average relative delta

parent 347c5d89
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Showing with 33 additions and 13 deletions
platforms/cuda/tests/TstCudaUsingParameterFile.cpp
View file @ 390b73ff
......@@ -4421,9 +4421,10 @@ static int checkEnergyForceConsistent( Context& context, MapStringString& inputA
--------------------------------------------------------------------------------------- */
int compareForces( const std::vector<Vec3>& forceArray1, const std::string& f1Name, std::vector<double>& forceArray1Sum, std::vector<double>& forceArray1Stats,
void compareForces( const std::vector<Vec3>& forceArray1, const std::string& f1Name, std::vector<double>& forceArray1Sum, std::vector<double>& forceArray1Stats,
const std::vector<Vec3>& forceArray2, const std::string& f2Name, std::vector<double>& forceArray2Sum, std::vector<double>& forceArray2Stats,
double *averageDelta, double* maxDelta, int* maxDeltaIndex, double* maxRelativeDelta, int* maxRelativeDeltaIndex, double* maxDot, double forceTolerance, FILE* inputLog ){
double *averageDelta, double* averageRelativeDelta, double* maxDelta, int* maxDeltaIndex,
double* maxRelativeDelta, int* maxRelativeDeltaIndex, double* maxDot, double forceTolerance, FILE* inputLog ){
// ---------------------------------------------------------------------------------------
......@@ -4450,6 +4451,8 @@ int compareForces( const std::vector<Vec3>& forceArray1, const std::string& f1Na
*maxDeltaIndex = -1;
*maxRelativeDeltaIndex = -1;
*averageDelta = 0.0;
*averageRelativeDelta = 0.0;
double averageRelativeDeltaCount = 0.0;
std::vector<double> forceArray1Norms;
std::vector<double> forceArray2Norms;
......@@ -4485,7 +4488,15 @@ int compareForces( const std::vector<Vec3>& forceArray1, const std::string& f1Na
dotProduct /= (normF1*normF2);
dotProduct = 1.0 - dotProduct;
double relativeDelta = (delta*2.0)/(normF1+normF2);
double relativeDelta;
if( normF1 > 0.0 || normF2 > 0.0 ){
relativeDelta = (delta*2.0)/(normF1+normF2);
*averageRelativeDelta += relativeDelta;
averageRelativeDeltaCount += 1.0;
} else {
relativeDelta = 0.0;
}
int print = 0;
if( delta > forceTolerance ){
......@@ -4520,11 +4531,14 @@ int compareForces( const std::vector<Vec3>& forceArray1, const std::string& f1Na
if( forceArray2.size() ){
*averageDelta /= (double)( forceArray2.size() );
}
if( averageRelativeDeltaCount ){
*averageRelativeDelta /= averageRelativeDeltaCount;
}
findStatsForDouble( forceArray1Norms, forceArray1Stats );
findStatsForDouble( forceArray2Norms, forceArray2Stats );
return 0;
return;
}
/**---------------------------------------------------------------------------------------
......@@ -4538,7 +4552,7 @@ int compareForces( const std::vector<Vec3>& forceArray1, const std::string& f1Na
*
--------------------------------------------------------------------------------------- */
static int checkForcesDuringSimulation( int currentStep, Context& cudaContext, Context& referenceContext, FILE* log ) {
static void checkForcesDuringSimulation( int currentStep, Context& cudaContext, Context& referenceContext, FILE* log ) {
// ---------------------------------------------------------------------------------------
......@@ -4576,6 +4590,7 @@ static int checkForcesDuringSimulation( int currentStep, Context& cudaContext, C
double maxDotPrmCud = -1.0e+30;
double forceTolerance = 1.0e-01;
double averageDelta;
double averageRelativeDelta;
int maxDeltaIndex;
int maxRelativeDeltaRefCudIndex;
......@@ -4588,7 +4603,7 @@ static int checkForcesDuringSimulation( int currentStep, Context& cudaContext, C
compareForces( referenceForces, "fRef", forceArray1Sum, referenceForceStats,
cudaForces, "fCud", forceArray2Sum, cudaForceStats,
&averageDelta, &maxDeltaRefCud, &maxDeltaIndex, &maxRelativeDeltaRefCud,
&averageDelta, &averageRelativeDelta, &maxDeltaRefCud, &maxDeltaIndex, &maxRelativeDeltaRefCud,
&maxRelativeDeltaRefCudIndex, &maxDotRefCud, forceTolerance, log );
(void) fprintf( log, "MaxDelta=%13.7e at %d MaxRelativeDelta=%13.7e at %d maxDotRefCud=%14.6e averageDelta=%13.7e\n",
......@@ -4603,7 +4618,7 @@ static int checkForcesDuringSimulation( int currentStep, Context& cudaContext, C
(void) fflush( log );
return 0;
return;
}
......@@ -4823,21 +4838,25 @@ static int checkEnergyConservation( Context& context, MapStringString& inputArg
(void) fflush( log );
}
Context* simulationContext = equilibrationContext;
Integrator* simulationIntegrator = integrator;
// get simulation integrator & context
/*
Integrator* simulationIntegrator = _getIntegrator( simulationIntegratorName, simulationTimeStep,
simulationFriction, simulationTemperature,
simulationShakeTolerance, simulationErrorTolerance,
simulationSeed, log );
*/
if( log ){
_printIntegratorInfo( simulationIntegrator, log );
}
//delete equilibrationContext;
Context* simulationContext = _getContext( &system, equilibrationContext, simulationIntegrator, "CudaPlatform", "SimulationContext", deviceId, log );
//Context* simulationContext = _getContext( &system, equilibrationContext, simulationIntegrator, "CudaPlatform", "SimulationContext", deviceId, log );
//Context* simulationContext = _getContext( &system, equilibrationContext, simulationIntegrator, "ReferencePlatform", "SimulationContext", deviceId, log );
//Context* simulationContext = equilibrationContext;
//Context* simulationContext = _getContext( &system, &context, simulationIntegrator, "CudaPlatform", "SimulationContext", deviceId, log );
//Context* simulationContext = _getContext( &system, &context, simulationIntegrator, "ReferencePlatform", "SimulationContext", deviceId, log );
//Context* simulationContext = _getContext( &system, &context, simulationIntegrator, "ReferencePlatform", "SimulationContext", deviceId, log );
......@@ -5320,6 +5339,7 @@ void testReferenceCudaForces( std::string parameterFileName, MapStringInt& force
double maxRelativeDeltaPrmCud = -1.0e+30;
double maxDotPrmCud = -1.0e+30;
double averageDelta;
double averageRelativeDelta;
int maxDeltaIndex;
int maxRelativeDeltaRefCudIndex;
......@@ -5334,7 +5354,7 @@ void testReferenceCudaForces( std::string parameterFileName, MapStringInt& force
compareForces( referenceForces, "fRef", forceArray1Sum, referenceForceStats,
cudaForces, "fCud", forceArray2Sum, cudaForceStats,
&averageDelta, &maxDeltaRefCud, &maxDeltaIndex, &maxRelativeDeltaRefCud,
&averageDelta, &averageRelativeDelta, &maxDeltaRefCud, &maxDeltaIndex, &maxRelativeDeltaRefCud,
&maxRelativeDeltaRefCudIndex, &maxDotRefCud, forceTolerance, log );
(void) fflush( log );
......@@ -5368,8 +5388,8 @@ void testReferenceCudaForces( std::string parameterFileName, MapStringInt& force
if( forceString.size() < 1 ){
forceString = "NA";
}
(void) fprintf( summaryFile, "Force %s\nAtoms %u\nMaxDelta %14.7e\nMaxRelDelta %14.7e\nMaxDot %14.7e\nAverageDelta %14.7e\n",
forceString.c_str(), referenceForces.size(), maxDeltaRefCud, maxRelativeDeltaRefCud, maxDotRefCud, averageDelta);
(void) fprintf( summaryFile, "Force %s\nAtoms %u\nMaxDelta %14.7e\nMaxRelDelta %14.7e\nMaxDot %14.7e\nAverageDelta %14.7e\nAverageRelativeDelta %14.7e\n",
forceString.c_str(), referenceForces.size(), maxDeltaRefCud, maxRelativeDeltaRefCud, maxDotRefCud, averageDelta, averageRelativeDelta);
double sum = ( fabs(forceArray1Sum[0] ) + fabs( forceArray1Sum[1] ) + fabs( forceArray1Sum[2]) )*0.33333;
(void) fprintf( summaryFile, "SumRef %14.7e\n", sum );
......
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