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Commit 2eff991e authored by Mark Friedrichs's avatar Mark Friedrichs
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Removed reference to OpenMMContext 

Check dot product between Reference and Cuda forces 
Redid output
parent 9d008d0d
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Inline Side-by-side
Showing with 44 additions and 88 deletions
platforms/cuda/tests/TstCudaUsingParameterFile.cpp
View file @ 2eff991e
......@@ -40,7 +40,7 @@
//#define FREE_ENERGY_BRANCH
#ifdef FREE_ENERGY_BRANCH
#include "openmm/OpenMMContext.h"
#include "openmm/Context.h"
#else
#include "openmm/Context.h"
#endif
......@@ -488,11 +488,7 @@ static int findStatsForDouble( const std::vector<double>& array, std::vector<dou
--------------------------------------------------------------------------------------- */
#ifdef FREE_ENERGY_BRANCH
static int checkConstraints( const OpenMMContext& context, const System& system, double tolerance, FILE* log ) {
#else
static int checkConstraints( const Context& context, const System& system, double tolerance, FILE* log ) {
#endif
int violations = 0;
State state = context.getState(State::Positions);
......@@ -537,11 +533,7 @@ static int checkConstraints( const Context& context, const System& system, doubl
--------------------------------------------------------------------------------------- */
#ifdef FREE_ENERGY_BRANCH
static int sumForces( const OpenMMContext& context, const System& system, double forceSum[3], int step, FILE* log ){
#else
static int sumForces( const Context& context, const System& system, double forceSum[3], int step, FILE* log ){
#endif
// ---------------------------------------------------------------------------------------
......@@ -593,11 +585,7 @@ static int sumForces( const Context& context, const System& system, double force
--------------------------------------------------------------------------------------- */
#ifdef FREE_ENERGY_BRANCH
static int checkKineticEnergy( const OpenMMContext& context, const System& system, double temperature, int step, FILE* log ){
#else
static int checkKineticEnergy( const Context& context, const System& system, double temperature, int step, FILE* log ){
#endif
// ---------------------------------------------------------------------------------------
......@@ -2218,11 +2206,7 @@ Integrator* readParameterFile( const std::string& inputParameterFile, int forceF
*
*/
#ifdef FREE_ENERGY_BRANCH
static int checkEnergyForceConsistent( OpenMMContext& context, double delta, double tolerance, FILE* log ) {
#else
static int checkEnergyForceConsistent( Context& context, double delta, double tolerance, FILE* log ) {
#endif
// ---------------------------------------------------------------------------------------
......@@ -2551,11 +2535,7 @@ static int _printIntegratorInfo( Integrator* integrator, FILE* log ){
--------------------------------------------------------------------------------------- */
#ifdef FREE_ENERGY_BRANCH
static int _synchContexts( const OpenMMContext& context1, OpenMMContext& context2 ){
#else
static int _synchContexts( const Context& context1, Context& context2 ){
#endif
// ---------------------------------------------------------------------------------------
......@@ -2712,11 +2692,7 @@ static int _getStatistics( const std::vector<double> & array, std::vector<doubl
*
--------------------------------------------------------------------------------------- */
#ifdef FREE_ENERGY_BRANCH
static int checkEnergyConservation( OpenMMContext& context, int totalSimulationSteps, FILE* log ) {
#else
static int checkEnergyConservation( Context& context, int totalSimulationSteps, FILE* log ) {
#endif
// ---------------------------------------------------------------------------------------
......@@ -2779,11 +2755,7 @@ static int checkEnergyConservation( Context& context, int totalSimulationSteps,
if( log ){
_printIntegratorInfo( integrator, log );
}
#ifdef FREE_ENERGY_BRANCH
OpenMMContext* equilibrationContext = _getContext( &system, &context, integrator, "CudaPlatform", "EquilibrationContext", log );
#else
Context* equilibrationContext = _getContext( &system, &context, integrator, "CudaPlatform", "EquilibrationContext", log );
#endif
// equilibration loop
......@@ -2869,11 +2841,7 @@ static int checkEnergyConservation( Context& context, int totalSimulationSteps,
_printIntegratorInfo( simulationIntegrator, log );
}
#ifdef FREE_ENERGY_BRANCH
OpenMMContext* simulationContext = _getContext( &system, equilibrationContext, simulationIntegrator, "CudaPlatform", "SimulationContext", log );
#else
Context* simulationContext = _getContext( &system, equilibrationContext, simulationIntegrator, "CudaPlatform", "SimulationContext", log );
#endif
// create/initialize arrays used to track energies
......@@ -3065,13 +3033,8 @@ static int checkEnergyConservation( Context& context, int totalSimulationSteps,
--------------------------------------------------------------------------------------- */
#ifdef FREE_ENERGY_BRANCH
OpenMMContext* testSetup( std::string parameterFileName, int forceFlag, Platform& platform, std::vector<Vec3>& forces,
double* kineticEnergy, double* potentialEnergy, FILE* log ){
#else
Context* testSetup( std::string parameterFileName, int forceFlag, Platform& platform, std::vector<Vec3>& forces,
double* kineticEnergy, double* potentialEnergy, FILE* log ){
#endif
// ---------------------------------------------------------------------------------------
......@@ -3092,13 +3055,8 @@ Context* testSetup( std::string parameterFileName, int forceFlag, Platform& plat
readParameterFile( parameterFileName, forceFlag, *system, coordinates, velocities,
forces, kineticEnergy, potentialEnergy, log );
#ifdef FREE_ENERGY_BRANCH
OpenMMContext* context;
context = new OpenMMContext( *system, *integrator, platform);
#else
Context* context;
context = new Context( *system, *integrator, platform);
#endif
context->setPositions( coordinates );
context->setVelocities( velocities );
......@@ -3120,7 +3078,7 @@ Context* testSetup( std::string parameterFileName, int forceFlag, Platform& plat
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, double* maxRelativeDelta, double forceTolerance, FILE* inputLog ){
double* maxDelta, double* maxRelativeDelta, double* maxDot, double forceTolerance, FILE* inputLog ){
// ---------------------------------------------------------------------------------------
......@@ -3143,6 +3101,7 @@ int compareForces( const std::vector<Vec3>& forceArray1, const std::string& f1Na
*maxDelta = -1.0e+30;
*maxRelativeDelta = -1.0e+30;
*maxDot = -1.0e+30;
std::vector<double> forceArray1Norms;
std::vector<double> forceArray2Norms;
......@@ -3171,22 +3130,36 @@ 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]) );
double dotProduct = f1[0]*f2[0] + f1[1]*f2[1] + f1[2]*f2[2];
dotProduct /= (normF1*normF2);
dotProduct = 1.0 - dotProduct;
double relativeDelta = (delta*2.0)/(normF1+normF2);
if( 0 && log && delta > forceTolerance ){
(void) fprintf( log, "%5d delta=%13.6e relativeDelta=%13.6e %s %13.6e [%14.7e %14.7e %14.7e] %s %13.6e [%14.7e %14.7e %14.7e]\n",
ii, delta, relativeDelta, f1Name.c_str(), normF1, f1[0], f1[1], f1[2], f2Name.c_str(), normF2, f2[0], f2[1], f2[2] );
(void) fflush( log );
int print = 0;
if( delta > forceTolerance ){
print++;
}
if( log && *maxRelativeDelta < relativeDelta ){
(void) fprintf( log, "%5d delta=%13.6e relativeDelta=%13.6e %s %13.6e [%14.7e %14.7e %14.7e] %s %13.6e [%14.7e %14.7e %14.7e]\n",
ii, delta, relativeDelta, f1Name.c_str(), normF1, f1[0], f1[1], f1[2], f2Name.c_str(), normF2, f2[0], f2[1], f2[2] );
(void) fflush( log );
if( *maxRelativeDelta < relativeDelta ){
print++;
*maxRelativeDelta = relativeDelta;
}
if( *maxDot < dotProduct ){
*maxDot = dotProduct;
if( dotProduct > 1.0e-06 )print++;
}
if( *maxDelta < delta ){
*maxDelta = delta;
}
if( print && log ){
(void) fprintf( log, "%5d delta=%14.7e relDelta=%14.7e dot=%14.7e %s %14.7e [%14.7e %14.7e %14.7e] %s %14.7e [%14.7e %14.7e %14.7e]\n",
ii, delta, relativeDelta, dotProduct, f1Name.c_str(), normF1, f1[0], f1[1], f1[2], f2Name.c_str(), normF2, f2[0], f2[1], f2[2] );
(void) fflush( log );
}
}
findStatsForDouble( forceArray1Norms, forceArray1Stats );
......@@ -3232,20 +3205,13 @@ void testReferenceCudaForces( std::string parameterFileName, int forceFlag, FILE
std::vector<Vec3> parameterForces;
std::vector<Vec3> parameterForces2;
#ifdef FREE_ENERGY_BRANCH
OpenMMContext* referenceOpenMMContext = testSetup( parameterFileName, forceFlag, referencePlatform,
parameterForces, &parameterKineticEnergy, &parameterPotentialEnergy, log );
OpenMMContext* cudaOpenMMContext = testSetup( parameterFileName, forceFlag, cudaPlatform,
parameterForces2, &parameterKineticEnergy, &parameterPotentialEnergy, NULL );
#else
Context* referenceOpenMMContext = testSetup( parameterFileName, forceFlag, referencePlatform,
Context* referenceContext = testSetup( parameterFileName, forceFlag, referencePlatform,
parameterForces, &parameterKineticEnergy, &parameterPotentialEnergy, log );
Context* cudaOpenMMContext = testSetup( parameterFileName, forceFlag, cudaPlatform,
Context* cudaContext = testSetup( parameterFileName, forceFlag, cudaPlatform,
parameterForces2, &parameterKineticEnergy, &parameterPotentialEnergy, log );
#endif
Integrator& referenceIntegrator = referenceOpenMMContext->getIntegrator();
Integrator& cudaIntegrator = cudaOpenMMContext->getIntegrator();
Integrator& referenceIntegrator = referenceContext->getIntegrator();
Integrator& cudaIntegrator = cudaContext->getIntegrator();
// Run several steps and see if relative force difference is within tolerance
......@@ -3255,8 +3221,8 @@ void testReferenceCudaForces( std::string parameterFileName, int forceFlag, FILE
int types = State::Positions | State::Velocities | State::Forces | State::Energy;
State cudaState = cudaOpenMMContext->getState( types );
State referenceState = referenceOpenMMContext->getState( types );
State cudaState = cudaContext->getState( types );
State referenceState = referenceContext->getState( types );
std::vector<Vec3> referenceCoordinates = referenceState.getPositions();
std::vector<Vec3> referenceVelocities = referenceState.getVelocities();
......@@ -3366,8 +3332,10 @@ void testReferenceCudaForces( std::string parameterFileName, int forceFlag, FILE
double maxDeltaRefCud = -1.0e+30;
double maxRelativeDeltaRefCud = -1.0e+30;
double maxDotRefCud = -1.0e+30;
double maxDeltaPrmCud = -1.0e+30;
double maxRelativeDeltaPrmCud = -1.0e+30;
double maxDotPrmCud = -1.0e+30;
std::vector<double> forceArray1Sum;
std::vector<double> forceArray2Sum;
......@@ -3380,7 +3348,7 @@ void testReferenceCudaForces( std::string parameterFileName, int forceFlag, FILE
compareForces( referenceForces, "fRef", forceArray1Sum, referenceForceStats,
cudaForces, "fCud", forceArray2Sum, cudaForceStats,
&maxDeltaRefCud, &maxRelativeDeltaRefCud, forceTolerance, log );
&maxDeltaRefCud, &maxRelativeDeltaRefCud, &maxDotRefCud, forceTolerance, log );
(void) fflush( log );
......@@ -3390,11 +3358,11 @@ void testReferenceCudaForces( std::string parameterFileName, int forceFlag, FILE
compareForces( parameterForces, "fPrm", forceArray3Sum, paramForceStats,
cudaForces, "fCud", forceArray2Sum, cudaForceStats1,
&maxDeltaPrmCud, &maxRelativeDeltaPrmCud, forceTolerance, log );
&maxDeltaPrmCud, &maxRelativeDeltaPrmCud, &maxDotPrmCud, forceTolerance, log );
}
if( log ){
(void) fprintf( log, "Step=%d max delta=%14.7e maxRelativeDelta=%14.7e\n", step, maxDeltaRefCud, maxRelativeDeltaRefCud);
(void) fprintf( log, "Step=%d max delta=%14.7e maxRelDelta=%14.7e maxDot=%14.7e\n", step, maxDeltaRefCud, maxRelativeDeltaRefCud, maxDotRefCud);
(void) fprintf( log, "Reference force sum [%14.7e %14.7e %14.7e]\n", forceArray1Sum[0], forceArray1Sum[1], forceArray1Sum[2] );
(void) fprintf( log, "Cuda force sum [%14.7e %14.7e %14.7e]\n", forceArray2Sum[0], forceArray2Sum[1], forceArray2Sum[2] );
if( compareParameterForces ){
......@@ -3446,7 +3414,7 @@ void testReferenceCudaForces( std::string parameterFileName, int forceFlag, FILE
*/
if( steps ){
cudaIntegrator.step( steps );
_synchContexts( *cudaOpenMMContext, *referenceOpenMMContext );
_synchContexts( *cudaContext, *referenceContext );
}
}
......@@ -3492,31 +3460,24 @@ void testEnergyForcesConsistent( std::string parameterFileName, int forceFlag, d
std::vector<Vec3> parameterForces;
std::vector<Vec3> parameterForces2;
#ifdef FREE_ENERGY_BRANCH
OpenMMContext* referenceOpenMMContext = testSetup( parameterFileName, forceFlag, referencePlatform,
parameterForces, &parameterKineticEnergy, &parameterPotentialEnergy, log );
OpenMMContext* cudaOpenMMContext = testSetup( parameterFileName, forceFlag, cudaPlatform,
parameterForces2, &parameterKineticEnergy, &parameterPotentialEnergy, NULL );
#else
Context* referenceOpenMMContext = testSetup( parameterFileName, forceFlag, referencePlatform,
Context* referenceContext = testSetup( parameterFileName, forceFlag, referencePlatform,
parameterForces, &parameterKineticEnergy, &parameterPotentialEnergy, log );
Context* cudaOpenMMContext = testSetup( parameterFileName, forceFlag, cudaPlatform,
Context* cudaContext = testSetup( parameterFileName, forceFlag, cudaPlatform,
parameterForces2, &parameterKineticEnergy, &parameterPotentialEnergy, NULL );
#endif
if( log ){
(void) fprintf( log, "%s Testing cuda platform\n", methodName.c_str() );
(void) fflush( log );
}
checkEnergyForceConsistent( *cudaOpenMMContext, delta, tolerance, log );
checkEnergyForceConsistent( *cudaContext, delta, tolerance, log );
if( log ){
(void) fprintf( log, "%s Testing reference platform\n", methodName.c_str() );
(void) fflush( log );
}
checkEnergyForceConsistent( *referenceOpenMMContext, delta, tolerance, log );
checkEnergyForceConsistent( *referenceContext, delta, tolerance, log );
}
void testEnergyConservation( std::string parameterFileName, int forceFlag, int totalSimulationSteps, FILE* inputLog ){
......@@ -3547,20 +3508,15 @@ void testEnergyConservation( std::string parameterFileName, int forceFlag, int t
std::vector<Vec3> parameterForces;
std::vector<Vec3> parameterForces2;
#ifdef FREE_ENERGY_BRANCH
OpenMMContext* cudaOpenMMContext = testSetup( parameterFileName, forceFlag, cudaPlatform,
Context* cudaContext = testSetup( parameterFileName, forceFlag, cudaPlatform,
parameterForces2, &parameterKineticEnergy, &parameterPotentialEnergy, log );
#else
Context* cudaOpenMMContext = testSetup( parameterFileName, forceFlag, cudaPlatform,
parameterForces2, &parameterKineticEnergy, &parameterPotentialEnergy, log );
#endif
if( log ){
(void) fprintf( log, "%s Testing cuda platform\n", methodName.c_str() );
(void) fflush( log );
}
checkEnergyConservation( *cudaOpenMMContext, totalSimulationSteps, log );
checkEnergyConservation( *cudaContext, totalSimulationSteps, log );
}
/**---------------------------------------------------------------------------------------
......
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