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Commit 82e0bd2f authored by Mark Friedrichs's avatar Mark Friedrichs
Browse files

Added average delta to output

parent 6bbef600
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Inline Side-by-side
Showing with 21 additions and 12 deletions
platforms/cuda/tests/TstCudaUsingParameterFile.cpp
View file @ 82e0bd2f
......@@ -3402,7 +3402,7 @@ Integrator* readParameterFile( const std::string& inputParameterFile, MapStringI
}
if( log ){
(void) fprintf( log, "%s\n", methodName.c_str() );
(void) fprintf( log, "%s %s\n", methodName.c_str(), inputParameterFile.c_str() );
(void) fflush( log );
}
......@@ -3417,12 +3417,12 @@ Integrator* readParameterFile( const std::string& inputParameterFile, MapStringI
if( filePtr == NULL ){
char buffer[1024];
(void) sprintf( buffer, "Input parameter file=<%s> could not be opened -- aborting.\n", methodName.c_str(), inputParameterFile.c_str() );
(void) sprintf( buffer, "%s Input parameter file=<%s> could not be opened -- aborting.\n", methodName.c_str(), inputParameterFile.c_str() );
throwException(__FILE__, __LINE__, buffer );
(void) fflush( stderr);
exit(-1);
} else if( log ){
(void) fprintf( log, "Input parameter file=<%s> opened.\n", methodName.c_str(), inputParameterFile.c_str() );
(void) fprintf( log, "%s Input parameter file=<%s> opened.\n", methodName.c_str(), inputParameterFile.c_str() );
}
int lineCount = 0;
......@@ -4036,7 +4036,7 @@ static int _getStatistics( const std::vector<double> & array, std::vector<doubl
return DefaultReturnValue;
}
static int getForceStrings( System& system, StringVector& forceStringArray, FILE* log ){
static void getForceStrings( System& system, StringVector& forceStringArray, FILE* log ){
// print active forces and relevant parameters
......@@ -4251,7 +4251,7 @@ static int getForceStrings( System& system, StringVector& forceStringArray, FILE
}
return 0;
return;
}
/**
......@@ -4423,7 +4423,7 @@ 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,
const std::vector<Vec3>& forceArray2, const std::string& f2Name, std::vector<double>& forceArray2Sum, std::vector<double>& forceArray2Stats,
double* maxDelta, int* maxDeltaIndex, double* maxRelativeDelta, int* maxRelativeDeltaIndex, double* maxDot, double forceTolerance, FILE* inputLog ){
double *averageDelta, double* maxDelta, int* maxDeltaIndex, double* maxRelativeDelta, int* maxRelativeDeltaIndex, double* maxDot, double forceTolerance, FILE* inputLog ){
// ---------------------------------------------------------------------------------------
......@@ -4449,6 +4449,7 @@ int compareForces( const std::vector<Vec3>& forceArray1, const std::string& f1Na
*maxDot = -1.0e+30;
*maxDeltaIndex = -1;
*maxRelativeDeltaIndex = -1;
*averageDelta = 0.0;
std::vector<double> forceArray1Norms;
std::vector<double> forceArray2Norms;
......@@ -4479,6 +4480,7 @@ int compareForces( const std::vector<Vec3>& forceArray1, const std::string& f1Na
forceArray2Sum[2] += f2[2];
double delta = std::sqrt( (f1[0]-f2[0])*(f1[0]-f2[0]) + (f1[1]-f2[1])*(f1[1]-f2[1]) + (f1[2]-f2[2])*(f1[2]-f2[2]) );
*averageDelta += delta;
double dotProduct = f1[0]*f2[0] + f1[1]*f2[1] + f1[2]*f2[2];
dotProduct /= (normF1*normF2);
dotProduct = 1.0 - dotProduct;
......@@ -4515,6 +4517,10 @@ int compareForces( const std::vector<Vec3>& forceArray1, const std::string& f1Na
}
}
if( forceArray2.size() ){
*averageDelta /= (double)( forceArray2.size() );
}
findStatsForDouble( forceArray1Norms, forceArray1Stats );
findStatsForDouble( forceArray2Norms, forceArray2Stats );
......@@ -4569,6 +4575,7 @@ static int checkForcesDuringSimulation( int currentStep, Context& cudaContext, C
double maxRelativeDeltaPrmCud = -1.0e+30;
double maxDotPrmCud = -1.0e+30;
double forceTolerance = 1.0e-01;
double averageDelta;
int maxDeltaIndex;
int maxRelativeDeltaRefCudIndex;
......@@ -4581,10 +4588,11 @@ static int checkForcesDuringSimulation( int currentStep, Context& cudaContext, C
compareForces( referenceForces, "fRef", forceArray1Sum, referenceForceStats,
cudaForces, "fCud", forceArray2Sum, cudaForceStats,
&maxDeltaRefCud, &maxDeltaIndex, &maxRelativeDeltaRefCud, &maxRelativeDeltaRefCudIndex, &maxDotRefCud, forceTolerance, log );
&averageDelta, &maxDeltaRefCud, &maxDeltaIndex, &maxRelativeDeltaRefCud,
&maxRelativeDeltaRefCudIndex, &maxDotRefCud, forceTolerance, log );
(void) fprintf( log, "MaxDelta=%13.7e at %d MaxRelativeDelta=%13.7e at %d maxDotRefCud=%14.6e\n",
maxDeltaRefCud, maxDeltaIndex, maxRelativeDeltaRefCud, maxRelativeDeltaRefCudIndex, maxDotRefCud );
(void) fprintf( log, "MaxDelta=%13.7e at %d MaxRelativeDelta=%13.7e at %d maxDotRefCud=%14.6e averageDelta=%13.7e\n",
maxDeltaRefCud, maxDeltaIndex, maxRelativeDeltaRefCud, maxRelativeDeltaRefCudIndex, maxDotRefCud, averageDelta );
(void) fprintf( log, "Reference force average=%14.7e stddev=%14.7e min=%14.7e at %6.0f max=%14.7e at %6.0f\n",
referenceForceStats[0], referenceForceStats[1], referenceForceStats[2], referenceForceStats[3],
referenceForceStats[4], referenceForceStats[5] );
......@@ -5311,6 +5319,7 @@ void testReferenceCudaForces( std::string parameterFileName, MapStringInt& force
double maxDeltaPrmCud = -1.0e+30;
double maxRelativeDeltaPrmCud = -1.0e+30;
double maxDotPrmCud = -1.0e+30;
double averageDelta;
int maxDeltaIndex;
int maxRelativeDeltaRefCudIndex;
......@@ -5325,7 +5334,7 @@ void testReferenceCudaForces( std::string parameterFileName, MapStringInt& force
compareForces( referenceForces, "fRef", forceArray1Sum, referenceForceStats,
cudaForces, "fCud", forceArray2Sum, cudaForceStats,
&maxDeltaRefCud, &maxDeltaIndex, &maxRelativeDeltaRefCud,
&averageDelta, &maxDeltaRefCud, &maxDeltaIndex, &maxRelativeDeltaRefCud,
&maxRelativeDeltaRefCudIndex, &maxDotRefCud, forceTolerance, log );
(void) fflush( log );
......@@ -5359,8 +5368,8 @@ 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\n",
forceString.c_str(), referenceForces.size(), maxDeltaRefCud, maxRelativeDeltaRefCud, maxDotRefCud);
(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);
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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