Skip to content

GitLab

Commit 4c28df55 authored by Peter Eastman's avatar Peter Eastman
Browse files

CUDA implementation of vector functions for CustomIntegrator

parent cb92103e
Show whitespace changes
Inline Side-by-side
Showing with 418 additions and 340 deletions
platforms/cuda/include/CudaKernels.h
View file @ 4c28df55
...@@ -1495,9 +1495,8 @@ class CudaIntegrateCustomStepKernel : public IntegrateCustomStepKernel { ...@@ -1495,9 +1495,8 @@ class CudaIntegrateCustomStepKernel : public IntegrateCustomStepKernel {
public: public:
enum GlobalTargetType {DT, VARIABLE, PARAMETER}; enum GlobalTargetType {DT, VARIABLE, PARAMETER};
CudaIntegrateCustomStepKernel(std::string name, const Platform& platform, CudaContext& cu) : IntegrateCustomStepKernel(name, platform), cu(cu), CudaIntegrateCustomStepKernel(std::string name, const Platform& platform, CudaContext& cu) : IntegrateCustomStepKernel(name, platform), cu(cu),
hasInitializedKernels(false), localValuesAreCurrent(false), perDofValues(NULL), needsEnergyParamDerivs(false) { hasInitializedKernels(false), needsEnergyParamDerivs(false) {
} }
~CudaIntegrateCustomStepKernel();
/** /**
* Initialize the kernel. * Initialize the kernel.
* *
...@@ -1561,7 +1560,7 @@ private: ...@@ -1561,7 +1560,7 @@ private:
class ReorderListener; class ReorderListener;
class GlobalTarget; class GlobalTarget;
class DerivFunction; class DerivFunction;
std::string createPerDofComputation(const std::string& variable, const Lepton::ParsedExpression& expr, int component, CustomIntegrator& integrator, std::string createPerDofComputation(const std::string& variable, const Lepton::ParsedExpression& expr, CustomIntegrator& integrator,
const std::string& forceName, const std::string& energyName, std::vector<const TabulatedFunction*>& functions, const std::string& forceName, const std::string& energyName, std::vector<const TabulatedFunction*>& functions,
std::vector<std::pair<std::string, std::string> >& functionNames); std::vector<std::pair<std::string, std::string> >& functionNames);
void prepareForComputation(ContextImpl& context, CustomIntegrator& integrator, bool& forcesAreValid); void prepareForComputation(ContextImpl& context, CustomIntegrator& integrator, bool& forcesAreValid);
...@@ -1574,21 +1573,21 @@ private: ...@@ -1574,21 +1573,21 @@ private:
double energy; double energy;
float energyFloat; float energyFloat;
int numGlobalVariables, sumWorkGroupSize; int numGlobalVariables, sumWorkGroupSize;
bool hasInitializedKernels, deviceValuesAreCurrent, deviceGlobalsAreCurrent, modifiesParameters, keNeedsForce, hasAnyConstraints, needsEnergyParamDerivs; bool hasInitializedKernels, deviceGlobalsAreCurrent, modifiesParameters, keNeedsForce, hasAnyConstraints, needsEnergyParamDerivs;
mutable bool localValuesAreCurrent; std::vector<bool> deviceValuesAreCurrent;
mutable std::vector<bool> localValuesAreCurrent;
CudaArray globalValues; CudaArray globalValues;
CudaArray sumBuffer; CudaArray sumBuffer;
CudaArray summedValue; CudaArray summedValue;
CudaArray uniformRandoms; CudaArray uniformRandoms;
CudaArray randomSeed; CudaArray randomSeed;
CudaArray perDofEnergyParamDerivs; CudaArray perDofEnergyParamDerivs;
std::vector<CudaArray> tabulatedFunctions; std::vector<CudaArray> tabulatedFunctions, perDofValues;
std::map<int, double> savedEnergy; std::map<int, double> savedEnergy;
std::map<int, CudaArray> savedForces; std::map<int, CudaArray> savedForces;
std::set<int> validSavedForces; std::set<int> validSavedForces;
CudaParameterSet* perDofValues; mutable std::vector<std::vector<float4> > localPerDofValuesFloat;
mutable std::vector<std::vector<float> > localPerDofValuesFloat; mutable std::vector<std::vector<double4> > localPerDofValuesDouble;
mutable std::vector<std::vector<double> > localPerDofValuesDouble;
std::map<std::string, double> energyParamDerivs; std::map<std::string, double> energyParamDerivs;
std::vector<std::string> perDofEnergyParamDerivNames; std::vector<std::string> perDofEnergyParamDerivNames;
std::vector<float> localPerDofEnergyParamDerivsFloat; std::vector<float> localPerDofEnergyParamDerivsFloat;
......
platforms/cuda/src/CudaContext.cpp
View file @ 4c28df55
...@@ -203,12 +203,13 @@ CudaContext::CudaContext(const System& system, int deviceIndex, bool useBlocking ...@@ -203,12 +203,13 @@ CudaContext::CudaContext(const System& system, int deviceIndex, bool useBlocking
break; break;
} }
} }
if (this->deviceIndex == -1) if (this->deviceIndex == -1) {
if (deviceIndex != -1) if (deviceIndex != -1)
throw OpenMMException("The requested CUDA device could not be loaded"); throw OpenMMException("The requested CUDA device could not be loaded");
else else
throw OpenMMException("No compatible CUDA device is available"); throw OpenMMException("No compatible CUDA device is available");
} }
}
else { else {
isLinkedContext = true; isLinkedContext = true;
context = originalContext->context; context = originalContext->context;
......
platforms/cuda/src/CudaExpressionUtilities.cpp
View file @ 4c28df55
...@@ -6,7 +6,7 @@ ...@@ -6,7 +6,7 @@
* Biological Structures at Stanford, funded under the NIH Roadmap for * * Biological Structures at Stanford, funded under the NIH Roadmap for *
* Medical Research, grant U54 GM072970. See https://simtk.org. * * Medical Research, grant U54 GM072970. See https://simtk.org. *
* * * *
* Portions copyright (c) 2009-2016 Stanford University and the Authors. * * Portions copyright (c) 2009-2018 Stanford University and the Authors. *
* Authors: Peter Eastman * * Authors: Peter Eastman *
* Contributors: * * Contributors: *
* * * *
...@@ -69,17 +69,24 @@ void CudaExpressionUtilities::processExpression(stringstream& out, const Express ...@@ -69,17 +69,24 @@ void CudaExpressionUtilities::processExpression(stringstream& out, const Express
processExpression(out, node.getChildren()[i], temps, functions, functionNames, prefix, functionParams, allExpressions, tempType); processExpression(out, node.getChildren()[i], temps, functions, functionNames, prefix, functionParams, allExpressions, tempType);
string name = prefix+context.intToString(temps.size()); string name = prefix+context.intToString(temps.size());
bool hasRecordedNode = false; bool hasRecordedNode = false;
bool isVecType = (tempType[tempType.size()-1] == '3');
out << tempType << " " << name << " = "; out << tempType << " " << name << " = ";
switch (node.getOperation().getId()) { switch (node.getOperation().getId()) {
case Operation::CONSTANT: case Operation::CONSTANT:
out << context.doubleToString(dynamic_cast<const Operation::Constant*>(&node.getOperation())->getValue()); {
string value = context.doubleToString(dynamic_cast<const Operation::Constant*>(&node.getOperation())->getValue());
if (isVecType)
out << "make_" << tempType << "(" << value << ")";
else
out << value;
break; break;
}
case Operation::VARIABLE: case Operation::VARIABLE:
throw OpenMMException("Unknown variable in expression: "+node.getOperation().getName()); throw OpenMMException("Unknown variable in expression: "+node.getOperation().getName());
case Operation::CUSTOM: case Operation::CUSTOM:
{ {
out << "0.0f;\n"; out << "make_" << tempType << "(0);\n";
temps.push_back(make_pair(node, name)); temps.push_back(make_pair(node, name));
hasRecordedNode = true; hasRecordedNode = true;
...@@ -137,6 +144,71 @@ void CudaExpressionUtilities::processExpression(stringstream& out, const Express ...@@ -137,6 +144,71 @@ void CudaExpressionUtilities::processExpression(stringstream& out, const Express
out << nodeNames[j] << " = (periodicDistance_r2 > 0 ? -periodicDistance_delta.z*periodicDistance_rinv : 0);\n"; out << nodeNames[j] << " = (periodicDistance_r2 > 0 ? -periodicDistance_delta.z*periodicDistance_rinv : 0);\n";
} }
} }
else if (node.getOperation().getName() == "dot") {
for (int j = 0; j < nodes.size(); j++) {
const vector<int>& derivOrder = dynamic_cast<const Operation::Custom*>(&nodes[j]->getOperation())->getDerivOrder();
string child1 = getTempName(node.getChildren()[0], temps);
string child2 = getTempName(node.getChildren()[1], temps);
if (derivOrder[0] == 0 && derivOrder[1] == 0)
out << nodeNames[j] << " = make_" << tempType << "(dot(" << child1 << ", " << child2 << "));\n";
else
throw OpenMMException("Unsupported derivative order for cross()");
}
}
else if (node.getOperation().getName() == "cross") {
for (int j = 0; j < nodes.size(); j++) {
const vector<int>& derivOrder = dynamic_cast<const Operation::Custom*>(&nodes[j]->getOperation())->getDerivOrder();
string child1 = getTempName(node.getChildren()[0], temps);
string child2 = getTempName(node.getChildren()[1], temps);
if (derivOrder[0] == 0 && derivOrder[1] == 0)
out << nodeNames[j] << " = cross(" << child1 << ", " << child2 << ");\n";
else
throw OpenMMException("Unsupported derivative order for cross()");
}
}
else if (node.getOperation().getName() == "vector") {
for (int j = 0; j < nodes.size(); j++) {
const vector<int>& derivOrder = dynamic_cast<const Operation::Custom*>(&nodes[j]->getOperation())->getDerivOrder();
if (derivOrder[0] == 0 && derivOrder[1] == 0 && derivOrder[2] == 0) {
out << nodeNames[j] << ".x = " << getTempName(node.getChildren()[0], temps) << ".x;\n";
out << nodeNames[j] << ".y = " << getTempName(node.getChildren()[1], temps) << ".y;\n";
out << nodeNames[j] << ".z = " << getTempName(node.getChildren()[2], temps) << ".z;\n";
}
else if (derivOrder[0] == 1 && derivOrder[1] == 0 && derivOrder[2] == 0)
out << nodeNames[j] << ".x = 1;\n";
else if (derivOrder[0] == 0 && derivOrder[1] == 1 && derivOrder[2] == 0)
out << nodeNames[j] << ".y = 1;\n";
else if (derivOrder[0] == 0 && derivOrder[1] == 0 && derivOrder[2] == 1)
out << nodeNames[j] << ".z = 1;\n";
}
}
else if (node.getOperation().getName() == "_x") {
for (int j = 0; j < nodes.size(); j++) {
const vector<int>& derivOrder = dynamic_cast<const Operation::Custom*>(&nodes[j]->getOperation())->getDerivOrder();
if (derivOrder[0] == 0)
out << nodeNames[j] << " = make_" << tempType << "(" << getTempName(node.getChildren()[0], temps) << ".x);\n";
else
throw OpenMMException("Unsupported derivative order for _x()");
}
}
else if (node.getOperation().getName() == "_y") {
for (int j = 0; j < nodes.size(); j++) {
const vector<int>& derivOrder = dynamic_cast<const Operation::Custom*>(&nodes[j]->getOperation())->getDerivOrder();
if (derivOrder[0] == 0)
out << nodeNames[j] << " = make_" << tempType << "(" << getTempName(node.getChildren()[0], temps) << ".y);\n";
else
throw OpenMMException("Unsupported derivative order for _y()");
}
}
else if (node.getOperation().getName() == "_z") {
for (int j = 0; j < nodes.size(); j++) {
const vector<int>& derivOrder = dynamic_cast<const Operation::Custom*>(&nodes[j]->getOperation())->getDerivOrder();
if (derivOrder[0] == 0)
out << nodeNames[j] << " = make_" << tempType << "(" << getTempName(node.getChildren()[0], temps) << ".z);\n";
else
throw OpenMMException("Unsupported derivative order for _z()");
}
}
else { else {
// This is a tabulated function. // This is a tabulated function.
...@@ -150,8 +222,19 @@ void CudaExpressionUtilities::processExpression(stringstream& out, const Express ...@@ -150,8 +222,19 @@ void CudaExpressionUtilities::processExpression(stringstream& out, const Express
paramsFloat.push_back(context.doubleToString(functionParams[i][j])); paramsFloat.push_back(context.doubleToString(functionParams[i][j]));
paramsInt.push_back(context.intToString((int) functionParams[i][j])); paramsInt.push_back(context.intToString((int) functionParams[i][j]));
} }
vector<string> suffixes;
if (isVecType) {
suffixes.push_back(".x");
suffixes.push_back(".y");
suffixes.push_back(".z");
}
else {
suffixes.push_back("");
}
for (auto& suffix : suffixes) {
out << "{\n";
if (dynamic_cast<const Continuous1DFunction*>(functions[i]) != NULL) { if (dynamic_cast<const Continuous1DFunction*>(functions[i]) != NULL) {
out << "real x = " << getTempName(node.getChildren()[0], temps) << ";\n"; out << "real x = " << getTempName(node.getChildren()[0], temps) << suffix << ";\n";
out << "if (x >= " << paramsFloat[0] << " && x <= " << paramsFloat[1] << ") {\n"; out << "if (x >= " << paramsFloat[0] << " && x <= " << paramsFloat[1] << ") {\n";
out << "x = (x - " << paramsFloat[0] << ")*" << paramsFloat[2] << ";\n"; out << "x = (x - " << paramsFloat[0] << ")*" << paramsFloat[2] << ";\n";
out << "int index = (int) (floor(x));\n"; out << "int index = (int) (floor(x));\n";
...@@ -162,15 +245,15 @@ void CudaExpressionUtilities::processExpression(stringstream& out, const Express ...@@ -162,15 +245,15 @@ void CudaExpressionUtilities::processExpression(stringstream& out, const Express
for (int j = 0; j < nodes.size(); j++) { for (int j = 0; j < nodes.size(); j++) {
const vector<int>& derivOrder = dynamic_cast<const Operation::Custom*>(&nodes[j]->getOperation())->getDerivOrder(); const vector<int>& derivOrder = dynamic_cast<const Operation::Custom*>(&nodes[j]->getOperation())->getDerivOrder();
if (derivOrder[0] == 0) if (derivOrder[0] == 0)
out << nodeNames[j] << " = a*coeff.x+b*coeff.y+((a*a*a-a)*coeff.z+(b*b*b-b)*coeff.w)/(" << paramsFloat[2] << "*" << paramsFloat[2] << ");\n"; out << nodeNames[j] << suffix << " = a*coeff.x+b*coeff.y+((a*a*a-a)*coeff.z+(b*b*b-b)*coeff.w)/(" << paramsFloat[2] << "*" << paramsFloat[2] << ");\n";
else else
out << nodeNames[j] << " = (coeff.y-coeff.x)*" << paramsFloat[2] << "+((1.0f-3.0f*a*a)*coeff.z+(3.0f*b*b-1.0f)*coeff.w)/" << paramsFloat[2] << ";\n"; out << nodeNames[j] << suffix << " = (coeff.y-coeff.x)*" << paramsFloat[2] << "+((1.0f-3.0f*a*a)*coeff.z+(3.0f*b*b-1.0f)*coeff.w)/" << paramsFloat[2] << ";\n";
} }
out << "}\n"; out << "}\n";
} }
else if (dynamic_cast<const Continuous2DFunction*>(functions[i]) != NULL) { else if (dynamic_cast<const Continuous2DFunction*>(functions[i]) != NULL) {
out << "real x = " << getTempName(node.getChildren()[0], temps) << ";\n"; out << "real x = " << getTempName(node.getChildren()[0], temps) << suffix << ";\n";
out << "real y = " << getTempName(node.getChildren()[1], temps) << ";\n"; out << "real y = " << getTempName(node.getChildren()[1], temps) << suffix << ";\n";
out << "if (x >= " << paramsFloat[2] << " && x <= " << paramsFloat[3] << " && y >= " << paramsFloat[4] << " && y <= " << paramsFloat[5] << ") {\n"; out << "if (x >= " << paramsFloat[2] << " && x <= " << paramsFloat[3] << " && y >= " << paramsFloat[4] << " && y <= " << paramsFloat[5] << ") {\n";
out << "x = (x - " << paramsFloat[2] << ")*" << paramsFloat[6] << ";\n"; out << "x = (x - " << paramsFloat[2] << ")*" << paramsFloat[6] << ";\n";
out << "y = (y - " << paramsFloat[4] << ")*" << paramsFloat[7] << ";\n"; out << "y = (y - " << paramsFloat[4] << ")*" << paramsFloat[7] << ";\n";
...@@ -185,24 +268,24 @@ void CudaExpressionUtilities::processExpression(stringstream& out, const Express ...@@ -185,24 +268,24 @@ void CudaExpressionUtilities::processExpression(stringstream& out, const Express
for (int j = 0; j < nodes.size(); j++) { for (int j = 0; j < nodes.size(); j++) {
const vector<int>& derivOrder = dynamic_cast<const Operation::Custom*>(&nodes[j]->getOperation())->getDerivOrder(); const vector<int>& derivOrder = dynamic_cast<const Operation::Custom*>(&nodes[j]->getOperation())->getDerivOrder();
if (derivOrder[0] == 0 && derivOrder[1] == 0) { if (derivOrder[0] == 0 && derivOrder[1] == 0) {
out << nodeNames[j] << " = da*" << nodeNames[j] << " + ((c[3].w*db + c[3].z)*db + c[3].y)*db + c[3].x;\n"; out << nodeNames[j] << suffix << " = da*" << nodeNames[j] << suffix << " + ((c[3].w*db + c[3].z)*db + c[3].y)*db + c[3].x;\n";
out << nodeNames[j] << " = da*" << nodeNames[j] << " + ((c[2].w*db + c[2].z)*db + c[2].y)*db + c[2].x;\n"; out << nodeNames[j] << suffix << " = da*" << nodeNames[j] << suffix << " + ((c[2].w*db + c[2].z)*db + c[2].y)*db + c[2].x;\n";
out << nodeNames[j] << " = da*" << nodeNames[j] << " + ((c[1].w*db + c[1].z)*db + c[1].y)*db + c[1].x;\n"; out << nodeNames[j] << suffix << " = da*" << nodeNames[j] << suffix << " + ((c[1].w*db + c[1].z)*db + c[1].y)*db + c[1].x;\n";
out << nodeNames[j] << " = da*" << nodeNames[j] << " + ((c[0].w*db + c[0].z)*db + c[0].y)*db + c[0].x;\n"; out << nodeNames[j] << suffix << " = da*" << nodeNames[j] << suffix << " + ((c[0].w*db + c[0].z)*db + c[0].y)*db + c[0].x;\n";
} }
else if (derivOrder[0] == 1 && derivOrder[1] == 0) { else if (derivOrder[0] == 1 && derivOrder[1] == 0) {
out << nodeNames[j] << " = db*" << nodeNames[j] << " + (3.0f*c[3].w*da + 2.0f*c[2].w)*da + c[1].w;\n"; out << nodeNames[j] << suffix << " = db*" << nodeNames[j] << suffix << " + (3.0f*c[3].w*da + 2.0f*c[2].w)*da + c[1].w;\n";
out << nodeNames[j] << " = db*" << nodeNames[j] << " + (3.0f*c[3].z*da + 2.0f*c[2].z)*da + c[1].z;\n"; out << nodeNames[j] << suffix << " = db*" << nodeNames[j] << suffix << " + (3.0f*c[3].z*da + 2.0f*c[2].z)*da + c[1].z;\n";
out << nodeNames[j] << " = db*" << nodeNames[j] << " + (3.0f*c[3].y*da + 2.0f*c[2].y)*da + c[1].y;\n"; out << nodeNames[j] << suffix << " = db*" << nodeNames[j] << suffix << " + (3.0f*c[3].y*da + 2.0f*c[2].y)*da + c[1].y;\n";
out << nodeNames[j] << " = db*" << nodeNames[j] << " + (3.0f*c[3].x*da + 2.0f*c[2].x)*da + c[1].x;\n"; out << nodeNames[j] << suffix << " = db*" << nodeNames[j] << suffix << " + (3.0f*c[3].x*da + 2.0f*c[2].x)*da + c[1].x;\n";
out << nodeNames[j] << " *= " << paramsFloat[6] << ";\n"; out << nodeNames[j] << suffix << " *= " << paramsFloat[6] << ";\n";
} }
else if (derivOrder[0] == 0 && derivOrder[1] == 1) { else if (derivOrder[0] == 0 && derivOrder[1] == 1) {
out << nodeNames[j] << " = da*" << nodeNames[j] << " + (3.0f*c[3].w*db + 2.0f*c[3].z)*db + c[3].y;\n"; out << nodeNames[j] << suffix << " = da*" << nodeNames[j] << suffix << " + (3.0f*c[3].w*db + 2.0f*c[3].z)*db + c[3].y;\n";
out << nodeNames[j] << " = da*" << nodeNames[j] << " + (3.0f*c[2].w*db + 2.0f*c[2].z)*db + c[2].y;\n"; out << nodeNames[j] << suffix << " = da*" << nodeNames[j] << suffix << " + (3.0f*c[2].w*db + 2.0f*c[2].z)*db + c[2].y;\n";
out << nodeNames[j] << " = da*" << nodeNames[j] << " + (3.0f*c[1].w*db + 2.0f*c[1].z)*db + c[1].y;\n"; out << nodeNames[j] << suffix << " = da*" << nodeNames[j] << suffix << " + (3.0f*c[1].w*db + 2.0f*c[1].z)*db + c[1].y;\n";
out << nodeNames[j] << " = da*" << nodeNames[j] << " + (3.0f*c[0].w*db + 2.0f*c[0].z)*db + c[0].y;\n"; out << nodeNames[j] << suffix << " = da*" << nodeNames[j] << suffix << " + (3.0f*c[0].w*db + 2.0f*c[0].z)*db + c[0].y;\n";
out << nodeNames[j] << " *= " << paramsFloat[7] << ";\n"; out << nodeNames[j] << suffix << " *= " << paramsFloat[7] << ";\n";
} }
else else
throw OpenMMException("Unsupported derivative order for Continuous2DFunction"); throw OpenMMException("Unsupported derivative order for Continuous2DFunction");
...@@ -210,9 +293,9 @@ void CudaExpressionUtilities::processExpression(stringstream& out, const Express ...@@ -210,9 +293,9 @@ void CudaExpressionUtilities::processExpression(stringstream& out, const Express
out << "}\n"; out << "}\n";
} }
else if (dynamic_cast<const Continuous3DFunction*>(functions[i]) != NULL) { else if (dynamic_cast<const Continuous3DFunction*>(functions[i]) != NULL) {
out << "real x = " << getTempName(node.getChildren()[0], temps) << ";\n"; out << "real x = " << getTempName(node.getChildren()[0], temps) << suffix << ";\n";
out << "real y = " << getTempName(node.getChildren()[1], temps) << ";\n"; out << "real y = " << getTempName(node.getChildren()[1], temps) << suffix << ";\n";
out << "real z = " << getTempName(node.getChildren()[2], temps) << ";\n"; out << "real z = " << getTempName(node.getChildren()[2], temps) << suffix << ";\n";
out << "if (x >= " << paramsFloat[3] << " && x <= " << paramsFloat[4] << " && y >= " << paramsFloat[5] << " && y <= " << paramsFloat[6] << " && z >= " << paramsFloat[7] << " && z <= " << paramsFloat[8] << ") {\n"; out << "if (x >= " << paramsFloat[3] << " && x <= " << paramsFloat[4] << " && y >= " << paramsFloat[5] << " && y <= " << paramsFloat[6] << " && z >= " << paramsFloat[7] << " && z <= " << paramsFloat[8] << ") {\n";
out << "x = (x - " << paramsFloat[3] << ")*" << paramsFloat[9] << ";\n"; out << "x = (x - " << paramsFloat[3] << ")*" << paramsFloat[9] << ";\n";
out << "y = (y - " << paramsFloat[5] << ")*" << paramsFloat[10] << ";\n"; out << "y = (y - " << paramsFloat[5] << ")*" << paramsFloat[10] << ";\n";
...@@ -236,7 +319,7 @@ void CudaExpressionUtilities::processExpression(stringstream& out, const Express ...@@ -236,7 +319,7 @@ void CudaExpressionUtilities::processExpression(stringstream& out, const Express
int base = k + 4*m; int base = k + 4*m;
out << "value[" << m << "] = db*value[" << m << "] + ((c[" << base << "].w*da + c[" << base << "].z)*da + c[" << base << "].y)*da + c[" << base << "].x;\n"; out << "value[" << m << "] = db*value[" << m << "] + ((c[" << base << "].w*da + c[" << base << "].z)*da + c[" << base << "].y)*da + c[" << base << "].x;\n";
} }
out << nodeNames[j] << " = value[0] + dc*(value[1] + dc*(value[2] + dc*value[3]));\n"; out << nodeNames[j] << suffix << " = value[0] + dc*(value[1] + dc*(value[2] + dc*value[3]));\n";
} }
else if (derivOrder[0] == 1 && derivOrder[1] == 0 && derivOrder[2] == 0) { else if (derivOrder[0] == 1 && derivOrder[1] == 0 && derivOrder[2] == 0) {
out << "real derivx[4] = {0, 0, 0, 0};\n"; out << "real derivx[4] = {0, 0, 0, 0};\n";
...@@ -245,8 +328,8 @@ void CudaExpressionUtilities::processExpression(stringstream& out, const Express ...@@ -245,8 +328,8 @@ void CudaExpressionUtilities::processExpression(stringstream& out, const Express
int base = k + 4*m; int base = k + 4*m;
out << "derivx[" << m << "] = db*derivx[" << m << "] + (3*c[" << base << "].w*da + 2*c[" << base << "].z)*da + c[" << base << "].y;\n"; out << "derivx[" << m << "] = db*derivx[" << m << "] + (3*c[" << base << "].w*da + 2*c[" << base << "].z)*da + c[" << base << "].y;\n";
} }
out << nodeNames[j] << " = derivx[0] + dc*(derivx[1] + dc*(derivx[2] + dc*derivx[3]));\n"; out << nodeNames[j] << suffix << " = derivx[0] + dc*(derivx[1] + dc*(derivx[2] + dc*derivx[3]));\n";
out << nodeNames[j] << " *= " << paramsFloat[9] << ";\n"; out << nodeNames[j] << suffix << " *= " << paramsFloat[9] << ";\n";
} }
else if (derivOrder[0] == 0 && derivOrder[1] == 1 && derivOrder[2] == 0) { else if (derivOrder[0] == 0 && derivOrder[1] == 1 && derivOrder[2] == 0) {
const string suffixes[] = {".x", ".y", ".z", ".w"}; const string suffixes[] = {".x", ".y", ".z", ".w"};
...@@ -257,8 +340,8 @@ void CudaExpressionUtilities::processExpression(stringstream& out, const Express ...@@ -257,8 +340,8 @@ void CudaExpressionUtilities::processExpression(stringstream& out, const Express
string suffix = suffixes[k]; string suffix = suffixes[k];
out << "derivy[" << m << "] = da*derivy[" << m << "] + (3*c[" << (base+3) << "]" << suffix << "*db + 2*c[" << (base+2) << "]" << suffix << ")*db + c[" << (base+1) << "]" << suffix << ";\n"; out << "derivy[" << m << "] = da*derivy[" << m << "] + (3*c[" << (base+3) << "]" << suffix << "*db + 2*c[" << (base+2) << "]" << suffix << ")*db + c[" << (base+1) << "]" << suffix << ";\n";
} }
out << nodeNames[j] << " = derivy[0] + dc*(derivy[1] + dc*(derivy[2] + dc*derivy[3]));\n"; out << nodeNames[j] << suffix << " = derivy[0] + dc*(derivy[1] + dc*(derivy[2] + dc*derivy[3]));\n";
out << nodeNames[j] << " *= " << paramsFloat[10] << ";\n"; out << nodeNames[j] << suffix << " *= " << paramsFloat[10] << ";\n";
} }
else if (derivOrder[0] == 0 && derivOrder[1] == 0 && derivOrder[2] == 1) { else if (derivOrder[0] == 0 && derivOrder[1] == 0 && derivOrder[2] == 1) {
out << "real derivz[4] = {0, 0, 0, 0};\n"; out << "real derivz[4] = {0, 0, 0, 0};\n";
...@@ -267,8 +350,8 @@ void CudaExpressionUtilities::processExpression(stringstream& out, const Express ...@@ -267,8 +350,8 @@ void CudaExpressionUtilities::processExpression(stringstream& out, const Express
int base = k + 4*m; int base = k + 4*m;
out << "derivz[" << m << "] = db*derivz[" << m << "] + ((c[" << base << "].w*da + c[" << base << "].z)*da + c[" << base << "].y)*da + c[" << base << "].x;\n"; out << "derivz[" << m << "] = db*derivz[" << m << "] + ((c[" << base << "].w*da + c[" << base << "].z)*da + c[" << base << "].y)*da + c[" << base << "].x;\n";
} }
out << nodeNames[j] << " = derivz[1] + dc*(2*derivz[2] + dc*3*derivz[3]);\n"; out << nodeNames[j] << suffix << " = derivz[1] + dc*(2*derivz[2] + dc*3*derivz[3]);\n";
out << nodeNames[j] << " *= " << paramsFloat[11] << ";\n"; out << nodeNames[j] << suffix << " *= " << paramsFloat[11] << ";\n";
} }
else else
throw OpenMMException("Unsupported derivative order for Continuous3DFunction"); throw OpenMMException("Unsupported derivative order for Continuous3DFunction");
...@@ -279,10 +362,10 @@ void CudaExpressionUtilities::processExpression(stringstream& out, const Express ...@@ -279,10 +362,10 @@ void CudaExpressionUtilities::processExpression(stringstream& out, const Express
for (int j = 0; j < nodes.size(); j++) { for (int j = 0; j < nodes.size(); j++) {
const vector<int>& derivOrder = dynamic_cast<const Operation::Custom*>(&nodes[j]->getOperation())->getDerivOrder(); const vector<int>& derivOrder = dynamic_cast<const Operation::Custom*>(&nodes[j]->getOperation())->getDerivOrder();
if (derivOrder[0] == 0) { if (derivOrder[0] == 0) {
out << "real x = " << getTempName(node.getChildren()[0], temps) << ";\n"; out << "real x = " << getTempName(node.getChildren()[0], temps) << suffix << ";\n";
out << "if (x >= 0 && x < " << paramsInt[0] << ") {\n"; out << "if (x >= 0 && x < " << paramsInt[0] << ") {\n";
out << "int index = (int) floor(x+0.5f);\n"; out << "int index = (int) floor(x+0.5f);\n";
out << nodeNames[j] << " = " << functionNames[i].second << "[index];\n"; out << nodeNames[j] << suffix << " = " << functionNames[i].second << "[index];\n";
out << "}\n"; out << "}\n";
} }
} }
...@@ -291,13 +374,13 @@ void CudaExpressionUtilities::processExpression(stringstream& out, const Express ...@@ -291,13 +374,13 @@ void CudaExpressionUtilities::processExpression(stringstream& out, const Express
for (int j = 0; j < nodes.size(); j++) { for (int j = 0; j < nodes.size(); j++) {
const vector<int>& derivOrder = dynamic_cast<const Operation::Custom*>(&nodes[j]->getOperation())->getDerivOrder(); const vector<int>& derivOrder = dynamic_cast<const Operation::Custom*>(&nodes[j]->getOperation())->getDerivOrder();
if (derivOrder[0] == 0 && derivOrder[1] == 0) { if (derivOrder[0] == 0 && derivOrder[1] == 0) {
out << "int x = (int) floor(" << getTempName(node.getChildren()[0], temps) << "+0.5f);\n"; out << "int x = (int) floor(" << getTempName(node.getChildren()[0], temps) << suffix << "+0.5f);\n";
out << "int y = (int) floor(" << getTempName(node.getChildren()[1], temps) << "+0.5f);\n"; out << "int y = (int) floor(" << getTempName(node.getChildren()[1], temps) << suffix << "+0.5f);\n";
out << "int xsize = (int) " << paramsInt[0] << ";\n"; out << "int xsize = (int) " << paramsInt[0] << ";\n";
out << "int ysize = (int) " << paramsInt[1] << ";\n"; out << "int ysize = (int) " << paramsInt[1] << ";\n";
out << "int index = x+y*xsize;\n"; out << "int index = x+y*xsize;\n";
out << "if (index >= 0 && index < xsize*ysize)\n"; out << "if (index >= 0 && index < xsize*ysize)\n";
out << nodeNames[j] << " = " << functionNames[i].second << "[index];\n"; out << nodeNames[j] << suffix << " = " << functionNames[i].second << "[index];\n";
} }
} }
} }
...@@ -305,17 +388,19 @@ void CudaExpressionUtilities::processExpression(stringstream& out, const Express ...@@ -305,17 +388,19 @@ void CudaExpressionUtilities::processExpression(stringstream& out, const Express
for (int j = 0; j < nodes.size(); j++) { for (int j = 0; j < nodes.size(); j++) {
const vector<int>& derivOrder = dynamic_cast<const Operation::Custom*>(&nodes[j]->getOperation())->getDerivOrder(); const vector<int>& derivOrder = dynamic_cast<const Operation::Custom*>(&nodes[j]->getOperation())->getDerivOrder();
if (derivOrder[0] == 0 && derivOrder[1] == 0 && derivOrder[2] == 0) { if (derivOrder[0] == 0 && derivOrder[1] == 0 && derivOrder[2] == 0) {
out << "int x = (int) floor(" << getTempName(node.getChildren()[0], temps) << "+0.5f);\n"; out << "int x = (int) floor(" << getTempName(node.getChildren()[0], temps) << suffix << "+0.5f);\n";
out << "int y = (int) floor(" << getTempName(node.getChildren()[1], temps) << "+0.5f);\n"; out << "int y = (int) floor(" << getTempName(node.getChildren()[1], temps) << suffix << "+0.5f);\n";
out << "int z = (int) floor(" << getTempName(node.getChildren()[2], temps) << "+0.5f);\n"; out << "int z = (int) floor(" << getTempName(node.getChildren()[2], temps) << suffix << "+0.5f);\n";
out << "int xsize = (int) " << paramsInt[0] << ";\n"; out << "int xsize = (int) " << paramsInt[0] << ";\n";
out << "int ysize = (int) " << paramsInt[1] << ";\n"; out << "int ysize = (int) " << paramsInt[1] << ";\n";
out << "int zsize = (int) " << paramsInt[2] << ";\n"; out << "int zsize = (int) " << paramsInt[2] << ";\n";
out << "int index = x+(y+z*ysize)*xsize;\n"; out << "int index = x+(y+z*ysize)*xsize;\n";
out << "if (index >= 0 && index < xsize*ysize*zsize)\n"; out << "if (index >= 0 && index < xsize*ysize*zsize)\n";
out << nodeNames[j] << " = " << functionNames[i].second << "[index];\n"; out << nodeNames[j] << suffix << " = " << functionNames[i].second << "[index];\n";
}
} }
} }
out << "}\n";
} }
} }
out << "}"; out << "}";
...@@ -507,8 +592,23 @@ void CudaExpressionUtilities::processExpression(stringstream& out, const Express ...@@ -507,8 +592,23 @@ void CudaExpressionUtilities::processExpression(stringstream& out, const Express
out << "ceil(" << getTempName(node.getChildren()[0], temps) << ")"; out << "ceil(" << getTempName(node.getChildren()[0], temps) << ")";
break; break;
case Operation::SELECT: case Operation::SELECT:
out << "(" << getTempName(node.getChildren()[0], temps) << " != 0 ? " << getTempName(node.getChildren()[1], temps) << " : " << getTempName(node.getChildren()[2], temps) << ")"; {
string compareVal = getTempName(node.getChildren()[0], temps);
string val1 = getTempName(node.getChildren()[1], temps);
string val2 = getTempName(node.getChildren()[2], temps);
if (isVecType) {
out << "make_" << tempType << "(0);\n";
out << "{\n";
out << tempType<<" tempCompareValue = " << compareVal << ";\n";
out << name << ".x = (tempCompareValue.x != 0 ? " << val1 << ".x : " << val2 << ".x);\n";
out << name << ".y = (tempCompareValue.y != 0 ? " << val1 << ".y : " << val2 << ".y);\n";
out << name << ".z = (tempCompareValue.z != 0 ? " << val1 << ".z : " << val2 << ".z);\n";
out << "}\n";
}
else
out << "(" << compareVal << " != 0 ? " << val1 << " : " << val2 << ")";
break; break;
}
default: default:
throw OpenMMException("Internal error: Unknown operation in user-defined expression: "+node.getOperation().getName()); throw OpenMMException("Internal error: Unknown operation in user-defined expression: "+node.getOperation().getName());
} }
......
platforms/cuda/src/CudaKernels.cpp
View file @ 4c28df55
...@@ -7131,7 +7131,7 @@ double CudaIntegrateVariableLangevinStepKernel::computeKineticEnergy(ContextImpl ...@@ -7131,7 +7131,7 @@ double CudaIntegrateVariableLangevinStepKernel::computeKineticEnergy(ContextImpl
class CudaIntegrateCustomStepKernel::ReorderListener : public CudaContext::ReorderListener { class CudaIntegrateCustomStepKernel::ReorderListener : public CudaContext::ReorderListener {
public: public:
ReorderListener(CudaContext& cu, CudaParameterSet& perDofValues, vector<vector<float> >& localPerDofValuesFloat, vector<vector<double> >& localPerDofValuesDouble, bool& deviceValuesAreCurrent) : ReorderListener(CudaContext& cu, vector<CudaArray>& perDofValues, vector<vector<float4> >& localPerDofValuesFloat, vector<vector<double4> >& localPerDofValuesDouble, vector<bool>& deviceValuesAreCurrent) :
cu(cu), perDofValues(perDofValues), localPerDofValuesFloat(localPerDofValuesFloat), localPerDofValuesDouble(localPerDofValuesDouble), deviceValuesAreCurrent(deviceValuesAreCurrent) { cu(cu), perDofValues(perDofValues), localPerDofValuesFloat(localPerDofValuesFloat), localPerDofValuesDouble(localPerDofValuesDouble), deviceValuesAreCurrent(deviceValuesAreCurrent) {
int numAtoms = cu.getNumAtoms(); int numAtoms = cu.getNumAtoms();
lastAtomOrder.resize(numAtoms); lastAtomOrder.resize(numAtoms);
...@@ -7141,52 +7141,42 @@ public: ...@@ -7141,52 +7141,42 @@ public:
void execute() { void execute() {
// Reorder the per-DOF variables to reflect the new atom order. // Reorder the per-DOF variables to reflect the new atom order.
if (perDofValues.getNumParameters() == 0) if (perDofValues.size() == 0)
return; return;
int numAtoms = cu.getNumAtoms(); int numAtoms = cu.getNumAtoms();
const vector<int>& order = cu.getAtomIndex(); const vector<int>& order = cu.getAtomIndex();
for (int index = 0; index < perDofValues.size(); index++) {
if (cu.getUseDoublePrecision() || cu.getUseMixedPrecision()) { if (cu.getUseDoublePrecision() || cu.getUseMixedPrecision()) {
if (deviceValuesAreCurrent) if (deviceValuesAreCurrent[index])
perDofValues.getParameterValues(localPerDofValuesDouble); perDofValues[index].download(localPerDofValuesDouble[index]);
vector<vector<double> > swap(3*numAtoms); vector<double4> swap(numAtoms);
for (int i = 0; i < numAtoms; i++) { for (int i = 0; i < numAtoms; i++)
swap[3*lastAtomOrder[i]] = localPerDofValuesDouble[3*i]; swap[lastAtomOrder[i]] = localPerDofValuesDouble[index][i];
swap[3*lastAtomOrder[i]+1] = localPerDofValuesDouble[3*i+1]; for (int i = 0; i < numAtoms; i++)
swap[3*lastAtomOrder[i]+2] = localPerDofValuesDouble[3*i+2]; localPerDofValuesDouble[index][i] = swap[order[i]];
} perDofValues[index].upload(localPerDofValuesDouble[index]);
for (int i = 0; i < numAtoms; i++) {
localPerDofValuesDouble[3*i] = swap[3*order[i]];
localPerDofValuesDouble[3*i+1] = swap[3*order[i]+1];
localPerDofValuesDouble[3*i+2] = swap[3*order[i]+2];
}
perDofValues.setParameterValues(localPerDofValuesDouble);
} }
else { else {
if (deviceValuesAreCurrent) if (deviceValuesAreCurrent[index])
perDofValues.getParameterValues(localPerDofValuesFloat); perDofValues[index].download(localPerDofValuesFloat[index]);
vector<vector<float> > swap(3*numAtoms); vector<float4> swap(numAtoms);
for (int i = 0; i < numAtoms; i++) { for (int i = 0; i < numAtoms; i++)
swap[3*lastAtomOrder[i]] = localPerDofValuesFloat[3*i]; swap[lastAtomOrder[i]] = localPerDofValuesFloat[index][i];
swap[3*lastAtomOrder[i]+1] = localPerDofValuesFloat[3*i+1]; for (int i = 0; i < numAtoms; i++)
swap[3*lastAtomOrder[i]+2] = localPerDofValuesFloat[3*i+2]; localPerDofValuesFloat[index][i] = swap[order[i]];
} perDofValues[index].upload(localPerDofValuesFloat[index]);
for (int i = 0; i < numAtoms; i++) {
localPerDofValuesFloat[3*i] = swap[3*order[i]];
localPerDofValuesFloat[3*i+1] = swap[3*order[i]+1];
localPerDofValuesFloat[3*i+2] = swap[3*order[i]+2];
} }
perDofValues.setParameterValues(localPerDofValuesFloat); deviceValuesAreCurrent[index] = true;
} }
for (int i = 0; i < numAtoms; i++) for (int i = 0; i < numAtoms; i++)
lastAtomOrder[i] = order[i]; lastAtomOrder[i] = order[i];
deviceValuesAreCurrent = true;
} }
private: private:
CudaContext& cu; CudaContext& cu;
CudaParameterSet& perDofValues; vector<CudaArray>& perDofValues;
vector<vector<float> >& localPerDofValuesFloat; vector<vector<float4> >& localPerDofValuesFloat;
vector<vector<double> >& localPerDofValuesDouble; vector<vector<double4> >& localPerDofValuesDouble;
bool& deviceValuesAreCurrent; vector<bool>& deviceValuesAreCurrent;
vector<int> lastAtomOrder; vector<int> lastAtomOrder;
}; };
...@@ -7211,64 +7201,64 @@ private: ...@@ -7211,64 +7201,64 @@ private:
string param; string param;
}; };
CudaIntegrateCustomStepKernel::~CudaIntegrateCustomStepKernel() {
cu.setAsCurrent();
if (perDofValues != NULL)
delete perDofValues;
}
void CudaIntegrateCustomStepKernel::initialize(const System& system, const CustomIntegrator& integrator) { void CudaIntegrateCustomStepKernel::initialize(const System& system, const CustomIntegrator& integrator) {
cu.getPlatformData().initializeContexts(system); cu.getPlatformData().initializeContexts(system);
cu.setAsCurrent(); cu.setAsCurrent();
cu.getIntegrationUtilities().initRandomNumberGenerator(integrator.getRandomNumberSeed()); cu.getIntegrationUtilities().initRandomNumberGenerator(integrator.getRandomNumberSeed());
numGlobalVariables = integrator.getNumGlobalVariables(); numGlobalVariables = integrator.getNumGlobalVariables();
int elementSize = (cu.getUseDoublePrecision() || cu.getUseMixedPrecision() ? sizeof(double) : sizeof(float)); int elementSize = (cu.getUseDoublePrecision() || cu.getUseMixedPrecision() ? sizeof(double) : sizeof(float));
sumBuffer.initialize(cu, ((3*system.getNumParticles()+3)/4)*4, elementSize, "sumBuffer"); sumBuffer.initialize(cu, system.getNumParticles(), elementSize, "sumBuffer");
summedValue.initialize(cu, 1, elementSize, "summedValue"); summedValue.initialize(cu, 1, elementSize, "summedValue");
perDofValues = new CudaParameterSet(cu, integrator.getNumPerDofVariables(), 3*system.getNumParticles(), "perDofVariables", false, cu.getUseDoublePrecision() || cu.getUseMixedPrecision()); perDofValues.resize(integrator.getNumPerDofVariables());
cu.addReorderListener(new ReorderListener(cu, *perDofValues, localPerDofValuesFloat, localPerDofValuesDouble, deviceValuesAreCurrent)); localPerDofValuesFloat.resize(perDofValues.size());
localPerDofValuesDouble.resize(perDofValues.size());
for (int i = 0; i < perDofValues.size(); i++)
perDofValues[i].initialize(cu, system.getNumParticles(), 4*elementSize, "perDofVariables");
localValuesAreCurrent.resize(integrator.getNumPerDofVariables(), false);
deviceValuesAreCurrent.resize(integrator.getNumPerDofVariables(), false);
cu.addReorderListener(new ReorderListener(cu, perDofValues, localPerDofValuesFloat, localPerDofValuesDouble, deviceValuesAreCurrent));
SimTKOpenMMUtilities::setRandomNumberSeed(integrator.getRandomNumberSeed()); SimTKOpenMMUtilities::setRandomNumberSeed(integrator.getRandomNumberSeed());
} }
string CudaIntegrateCustomStepKernel::createPerDofComputation(const string& variable, const Lepton::ParsedExpression& expr, int component, CustomIntegrator& integrator, string CudaIntegrateCustomStepKernel::createPerDofComputation(const string& variable, const Lepton::ParsedExpression& expr, CustomIntegrator& integrator,
const string& forceName, const string& energyName, vector<const TabulatedFunction*>& functions, vector<pair<string, string> >& functionNames) { const string& forceName, const string& energyName, vector<const TabulatedFunction*>& functions, vector<pair<string, string> >& functionNames) {
const string suffixes[] = {".x", ".y", ".z"};
string suffix = suffixes[component];
map<string, Lepton::ParsedExpression> expressions; map<string, Lepton::ParsedExpression> expressions;
if (variable == "x") expressions["double3 tempResult = "] = expr;
expressions["position"+suffix+" = "] = expr;
else if (variable == "v")
expressions["velocity"+suffix+" = "] = expr;
else if (variable == "")
expressions["sum[3*index+"+cu.intToString(component)+"] = "] = expr;
else {
for (int i = 0; i < integrator.getNumPerDofVariables(); i++)
if (variable == integrator.getPerDofVariableName(i))
expressions["perDof"+suffix.substr(1)+perDofValues->getParameterSuffix(i)+" = "] = expr;
}
if (expressions.size() == 0)
throw OpenMMException("Unknown per-DOF variable: "+variable);
map<string, string> variables; map<string, string> variables;
variables["x"] = "position"+suffix; variables["x"] = "trimTo3(position)";
variables["v"] = "velocity"+suffix; variables["v"] = "trimTo3(velocity)";
variables[forceName] = "f"+suffix; variables[forceName] = "trimTo3(f)";
variables["gaussian"] = "gaussian"+suffix; variables["gaussian"] = "trimTo3(gaussian)";
variables["uniform"] = "uniform"+suffix; variables["uniform"] = "trimTo3(uniform)";
variables["m"] = "mass"; variables["m"] = "mass";
variables["dt"] = "stepSize"; variables["dt"] = "stepSize";
if (energyName != "") if (energyName != "")
variables[energyName] = "energy"; variables[energyName] = "energy";
for (int i = 0; i < integrator.getNumGlobalVariables(); i++) for (int i = 0; i < integrator.getNumGlobalVariables(); i++)
variables[integrator.getGlobalVariableName(i)] = "globals["+cu.intToString(globalVariableIndex[i])+"]"; variables[integrator.getGlobalVariableName(i)] = "make_double3(globals["+cu.intToString(globalVariableIndex[i])+"])";
for (int i = 0; i < integrator.getNumPerDofVariables(); i++) for (int i = 0; i < integrator.getNumPerDofVariables(); i++)
variables[integrator.getPerDofVariableName(i)] = "perDof"+suffix.substr(1)+perDofValues->getParameterSuffix(i); variables[integrator.getPerDofVariableName(i)] = "perDof"+cu.intToString(i);
for (int i = 0; i < (int) parameterNames.size(); i++) for (int i = 0; i < (int) parameterNames.size(); i++)
variables[parameterNames[i]] = "globals["+cu.intToString(parameterVariableIndex[i])+"]"; variables[parameterNames[i]] = "make_double3(globals["+cu.intToString(parameterVariableIndex[i])+"])";
vector<pair<ExpressionTreeNode, string> > variableNodes; vector<pair<ExpressionTreeNode, string> > variableNodes;
findExpressionsForDerivs(expr.getRootNode(), variableNodes); findExpressionsForDerivs(expr.getRootNode(), variableNodes);
for (auto& var : variables) for (auto& var : variables)
variableNodes.push_back(make_pair(ExpressionTreeNode(new Operation::Variable(var.first)), var.second)); variableNodes.push_back(make_pair(ExpressionTreeNode(new Operation::Variable(var.first)), var.second));
return cu.getExpressionUtilities().createExpressions(expressions, variableNodes, functions, functionNames, "temp"+cu.intToString(component)+"_", "double"); string result = cu.getExpressionUtilities().createExpressions(expressions, variableNodes, functions, functionNames, "temp", "double3");
if (variable == "x")
result += "position.x = tempResult.x; position.y = tempResult.y; position.z = tempResult.z;\n";
else if (variable == "v")
result += "velocity.x = tempResult.x; velocity.y = tempResult.y; velocity.z = tempResult.z;\n";
else if (variable == "")
result += "sum[index] = tempResult.x+tempResult.y+tempResult.z;\n";
else {
for (int i = 0; i < integrator.getNumPerDofVariables(); i++)
if (variable == integrator.getPerDofVariableName(i)) {
string varName = "perDof"+cu.intToString(i);
result += varName+".x = tempResult.x; "+varName+".y = tempResult.y; "+varName+".z = tempResult.z;\n";
}
}
return result;
} }
void CudaIntegrateCustomStepKernel::prepareForComputation(ContextImpl& context, CustomIntegrator& integrator, bool& forcesAreValid) { void CudaIntegrateCustomStepKernel::prepareForComputation(ContextImpl& context, CustomIntegrator& integrator, bool& forcesAreValid) {
...@@ -7277,6 +7267,7 @@ void CudaIntegrateCustomStepKernel::prepareForComputation(ContextImpl& context, ...@@ -7277,6 +7267,7 @@ void CudaIntegrateCustomStepKernel::prepareForComputation(ContextImpl& context,
int numAtoms = cu.getNumAtoms(); int numAtoms = cu.getNumAtoms();
int numSteps = integrator.getNumComputations(); int numSteps = integrator.getNumComputations();
bool useDouble = cu.getUseDoublePrecision() || cu.getUseMixedPrecision(); bool useDouble = cu.getUseDoublePrecision() || cu.getUseMixedPrecision();
string perDofType = (useDouble ? "double4" : "float4");
if (!hasInitializedKernels) { if (!hasInitializedKernels) {
hasInitializedKernels = true; hasInitializedKernels = true;
...@@ -7487,23 +7478,18 @@ void CudaIntegrateCustomStepKernel::prepareForComputation(ContextImpl& context, ...@@ -7487,23 +7478,18 @@ void CudaIntegrateCustomStepKernel::prepareForComputation(ContextImpl& context,
// Compute a per-DOF value. // Compute a per-DOF value.
stringstream compute; stringstream compute;
for (int i = 0; i < (int) perDofValues->getBuffers().size(); i++) { for (int i = 0; i < perDofValues.size(); i++)
CudaNonbondedUtilities::ParameterInfo& buffer = perDofValues->getBuffers()[i]; compute << "double3 perDof"<<cu.intToString(i)<<" = trimTo3(convertToDouble4(perDofValues"<<cu.intToString(i)<<"[index]));\n";
compute << buffer.getType()<<" perDofx"<<cu.intToString(i+1)<<" = perDofValues"<<cu.intToString(i+1)<<"[3*index];\n";
compute << buffer.getType()<<" perDofy"<<cu.intToString(i+1)<<" = perDofValues"<<cu.intToString(i+1)<<"[3*index+1];\n";
compute << buffer.getType()<<" perDofz"<<cu.intToString(i+1)<<" = perDofValues"<<cu.intToString(i+1)<<"[3*index+2];\n";
}
int numGaussian = 0, numUniform = 0; int numGaussian = 0, numUniform = 0;
for (int j = step; j < numSteps && (j == step || merged[j]); j++) { for (int j = step; j < numSteps && (j == step || merged[j]); j++) {
numGaussian += numAtoms*usesVariable(expression[j][0], "gaussian"); numGaussian += numAtoms*usesVariable(expression[j][0], "gaussian");
numUniform += numAtoms*usesVariable(expression[j][0], "uniform"); numUniform += numAtoms*usesVariable(expression[j][0], "uniform");
compute << "{\n"; compute << "{\n";
if (numGaussian > 0) if (numGaussian > 0)
compute << "float4 gaussian = gaussianValues[gaussianIndex+index];\n"; compute << "double4 gaussian = convertToDouble4(gaussianValues[gaussianIndex+index]);\n";
if (numUniform > 0) if (numUniform > 0)
compute << "float4 uniform = uniformValues[uniformIndex+index];\n"; compute << "double4 uniform = convertToDouble4(uniformValues[uniformIndex+index]);\n";
for (int i = 0; i < 3; i++) compute << createPerDofComputation(stepType[j] == CustomIntegrator::ComputePerDof ? variable[j] : "", expression[j][0], integrator, forceName[j], energyName[j], functionList, functionNames);
compute << createPerDofComputation(stepType[j] == CustomIntegrator::ComputePerDof ? variable[j] : "", expression[j][0], i, integrator, forceName[j], energyName[j], functionList, functionNames);
if (variable[j] == "x") { if (variable[j] == "x") {
if (storePosAsDelta[j]) if (storePosAsDelta[j])
compute << "posDelta[index] = convertFromDouble4(position-convertToDouble4(loadPos(posq, posqCorrection, index)));\n"; compute << "posDelta[index] = convertFromDouble4(position-convertToDouble4(loadPos(posq, posqCorrection, index)));\n";
...@@ -7513,12 +7499,8 @@ void CudaIntegrateCustomStepKernel::prepareForComputation(ContextImpl& context, ...@@ -7513,12 +7499,8 @@ void CudaIntegrateCustomStepKernel::prepareForComputation(ContextImpl& context,
else if (variable[j] == "v") else if (variable[j] == "v")
compute << "velm[index] = convertFromDouble4(velocity);\n"; compute << "velm[index] = convertFromDouble4(velocity);\n";
else { else {
for (int i = 0; i < (int) perDofValues->getBuffers().size(); i++) { for (int i = 0; i < perDofValues.size(); i++)
CudaNonbondedUtilities::ParameterInfo& buffer = perDofValues->getBuffers()[i]; compute << "perDofValues"<<cu.intToString(i)<<"[index] = make_"<<perDofType<<"(perDof"<<cu.intToString(i)<<".x, perDof"<<cu.intToString(i)<<".y, perDof"<<cu.intToString(i)<<".z, 0);\n";
compute << "perDofValues"<<cu.intToString(i+1)<<"[3*index] = perDofx"<<cu.intToString(i+1)<<";\n";
compute << "perDofValues"<<cu.intToString(i+1)<<"[3*index+1] = perDofy"<<cu.intToString(i+1)<<";\n";
compute << "perDofValues"<<cu.intToString(i+1)<<"[3*index+2] = perDofz"<<cu.intToString(i+1)<<";\n";
}
} }
if (numGaussian > 0) if (numGaussian > 0)
compute << "gaussianIndex += NUM_ATOMS;\n"; compute << "gaussianIndex += NUM_ATOMS;\n";
...@@ -7529,10 +7511,9 @@ void CudaIntegrateCustomStepKernel::prepareForComputation(ContextImpl& context, ...@@ -7529,10 +7511,9 @@ void CudaIntegrateCustomStepKernel::prepareForComputation(ContextImpl& context,
map<string, string> replacements; map<string, string> replacements;
replacements["COMPUTE_STEP"] = compute.str(); replacements["COMPUTE_STEP"] = compute.str();
stringstream args; stringstream args;
for (int i = 0; i < (int) perDofValues->getBuffers().size(); i++) { for (int i = 0; i < perDofValues.size(); i++) {
CudaNonbondedUtilities::ParameterInfo& buffer = perDofValues->getBuffers()[i]; string valueName = "perDofValues"+cu.intToString(i);
string valueName = "perDofValues"+cu.intToString(i+1); args << ", " << perDofType << "* __restrict__ " << valueName;
args << ", " << buffer.getType() << "* __restrict__ " << valueName;
} }
for (int i = 0; i < (int) tableTypes.size(); i++) for (int i = 0; i < (int) tableTypes.size(); i++)
args << ", const " << tableTypes[i]<< "* __restrict__ table" << i; args << ", const " << tableTypes[i]<< "* __restrict__ table" << i;
...@@ -7563,8 +7544,8 @@ void CudaIntegrateCustomStepKernel::prepareForComputation(ContextImpl& context, ...@@ -7563,8 +7544,8 @@ void CudaIntegrateCustomStepKernel::prepareForComputation(ContextImpl& context,
else else
args1.push_back(&energyFloat); args1.push_back(&energyFloat);
args1.push_back(&perDofEnergyParamDerivs.getDevicePointer()); args1.push_back(&perDofEnergyParamDerivs.getDevicePointer());
for (auto& buffer : perDofValues->getBuffers()) for (auto& array : perDofValues)
args1.push_back(&buffer.getMemory()); args1.push_back(&array.getDevicePointer());
for (auto& array : tabulatedFunctions) for (auto& array : tabulatedFunctions)
args1.push_back(&array.getDevicePointer()); args1.push_back(&array.getDevicePointer());
kernelArgs[step].push_back(args1); kernelArgs[step].push_back(args1);
...@@ -7574,7 +7555,7 @@ void CudaIntegrateCustomStepKernel::prepareForComputation(ContextImpl& context, ...@@ -7574,7 +7555,7 @@ void CudaIntegrateCustomStepKernel::prepareForComputation(ContextImpl& context,
vector<void*> args2; vector<void*> args2;
args2.push_back(&sumBuffer.getDevicePointer()); args2.push_back(&sumBuffer.getDevicePointer());
args2.push_back(&summedValue.getDevicePointer()); args2.push_back(&summedValue.getDevicePointer());
defines["SUM_BUFFER_SIZE"] = cu.intToString(3*numAtoms); defines["SUM_BUFFER_SIZE"] = cu.intToString(numAtoms);
module = cu.createModule(CudaKernelSources::customIntegrator, defines); module = cu.createModule(CudaKernelSources::customIntegrator, defines);
kernel = cu.getKernel(module, useDouble ? "computeDoubleSum" : "computeFloatSum"); kernel = cu.getKernel(module, useDouble ? "computeDoubleSum" : "computeFloatSum");
kernels[step].push_back(kernel); kernels[step].push_back(kernel);
...@@ -7621,30 +7602,24 @@ void CudaIntegrateCustomStepKernel::prepareForComputation(ContextImpl& context, ...@@ -7621,30 +7602,24 @@ void CudaIntegrateCustomStepKernel::prepareForComputation(ContextImpl& context,
// Create the kernel for computing kinetic energy. // Create the kernel for computing kinetic energy.
stringstream computeKE; stringstream computeKE;
for (int i = 0; i < (int) perDofValues->getBuffers().size(); i++) { for (int i = 0; i < perDofValues.size(); i++)
const CudaNonbondedUtilities::ParameterInfo& buffer = perDofValues->getBuffers()[i]; computeKE << "double3 perDof"<<cu.intToString(i)<<" = trimTo3(convertToDouble4(perDofValues"<<cu.intToString(i)<<"[index]));\n";
computeKE << buffer.getType()<<" perDofx"<<cu.intToString(i+1)<<" = perDofValues"<<cu.intToString(i+1)<<"[3*index];\n";
computeKE << buffer.getType()<<" perDofy"<<cu.intToString(i+1)<<" = perDofValues"<<cu.intToString(i+1)<<"[3*index+1];\n";
computeKE << buffer.getType()<<" perDofz"<<cu.intToString(i+1)<<" = perDofValues"<<cu.intToString(i+1)<<"[3*index+2];\n";
}
Lepton::ParsedExpression keExpression = Lepton::Parser::parse(integrator.getKineticEnergyExpression()).optimize(); Lepton::ParsedExpression keExpression = Lepton::Parser::parse(integrator.getKineticEnergyExpression()).optimize();
for (int i = 0; i < 3; i++) computeKE << createPerDofComputation("", keExpression, integrator, "f", "", functionList, functionNames);
computeKE << createPerDofComputation("", keExpression, i, integrator, "f", "", functionList, functionNames);
map<string, string> replacements; map<string, string> replacements;
replacements["COMPUTE_STEP"] = computeKE.str(); replacements["COMPUTE_STEP"] = computeKE.str();
stringstream args; stringstream args;
for (int i = 0; i < (int) perDofValues->getBuffers().size(); i++) { for (int i = 0; i < perDofValues.size(); i++) {
const CudaNonbondedUtilities::ParameterInfo& buffer = perDofValues->getBuffers()[i]; string valueName = "perDofValues"+cu.intToString(i);
string valueName = "perDofValues"+cu.intToString(i+1); args << ", " << perDofType << "* __restrict__ " << valueName;
args << ", " << buffer.getType() << "* __restrict__ " << valueName;
} }
for (int i = 0; i < (int) tableTypes.size(); i++) for (int i = 0; i < (int) tableTypes.size(); i++)
args << ", const " << tableTypes[i]<< "* __restrict__ table" << i; args << ", const " << tableTypes[i]<< "* __restrict__ table" << i;
replacements["PARAMETER_ARGUMENTS"] = args.str(); replacements["PARAMETER_ARGUMENTS"] = args.str();
defines["SUM_BUFFER_SIZE"] = cu.intToString(3*numAtoms); defines["SUM_BUFFER_SIZE"] = cu.intToString(numAtoms);
if (defines.find("LOAD_POS_AS_DELTA") != defines.end()) if (defines.find("LOAD_POS_AS_DELTA") != defines.end())
defines.erase("LOAD_POS_AS_DELTA"); defines.erase("LOAD_POS_AS_DELTA");
CUmodule module = cu.createModule(cu.replaceStrings(CudaKernelSources::customIntegratorPerDof, replacements), defines); CUmodule module = cu.createModule(cu.replaceStrings(CudaKernelSources::vectorOps+CudaKernelSources::customIntegratorPerDof, replacements), defines);
kineticEnergyKernel = cu.getKernel(module, "computePerDof"); kineticEnergyKernel = cu.getKernel(module, "computePerDof");
kineticEnergyArgs.push_back(&cu.getPosq().getDevicePointer()); kineticEnergyArgs.push_back(&cu.getPosq().getDevicePointer());
kineticEnergyArgs.push_back(NULL); kineticEnergyArgs.push_back(NULL);
...@@ -7662,15 +7637,15 @@ void CudaIntegrateCustomStepKernel::prepareForComputation(ContextImpl& context, ...@@ -7662,15 +7637,15 @@ void CudaIntegrateCustomStepKernel::prepareForComputation(ContextImpl& context,
else else
kineticEnergyArgs.push_back(&energyFloat); kineticEnergyArgs.push_back(&energyFloat);
kineticEnergyArgs.push_back(&perDofEnergyParamDerivs.getDevicePointer()); kineticEnergyArgs.push_back(&perDofEnergyParamDerivs.getDevicePointer());
for (int i = 0; i < (int) perDofValues->getBuffers().size(); i++) for (auto& array : perDofValues)
kineticEnergyArgs.push_back(&perDofValues->getBuffers()[i].getMemory()); kineticEnergyArgs.push_back(&array.getDevicePointer());
for (auto& array : tabulatedFunctions) for (auto& array : tabulatedFunctions)
kineticEnergyArgs.push_back(&array.getDevicePointer()); kineticEnergyArgs.push_back(&array.getDevicePointer());
keNeedsForce = usesVariable(keExpression, "f"); keNeedsForce = usesVariable(keExpression, "f");
// Create a second kernel to sum the values. // Create a second kernel to sum the values.
defines["SUM_BUFFER_SIZE"] = cu.intToString(3*numAtoms); defines["SUM_BUFFER_SIZE"] = cu.intToString(numAtoms);
module = cu.createModule(CudaKernelSources::customIntegrator, defines); module = cu.createModule(CudaKernelSources::customIntegrator, defines);
sumKineticEnergyKernel = cu.getKernel(module, useDouble ? "computeDoubleSum" : "computeFloatSum"); sumKineticEnergyKernel = cu.getKernel(module, useDouble ? "computeDoubleSum" : "computeFloatSum");
...@@ -7682,14 +7657,16 @@ void CudaIntegrateCustomStepKernel::prepareForComputation(ContextImpl& context, ...@@ -7682,14 +7657,16 @@ void CudaIntegrateCustomStepKernel::prepareForComputation(ContextImpl& context,
// Make sure all values (variables, parameters, etc.) are up to date. // Make sure all values (variables, parameters, etc.) are up to date.
if (!deviceValuesAreCurrent) { for (int i = 0; i < perDofValues.size(); i++) {
if (!deviceValuesAreCurrent[i]) {
if (useDouble) if (useDouble)
perDofValues->setParameterValues(localPerDofValuesDouble); perDofValues[i].upload(localPerDofValuesDouble[i]);
else else
perDofValues->setParameterValues(localPerDofValuesFloat); perDofValues[i].upload(localPerDofValuesFloat[i]);
deviceValuesAreCurrent = true; deviceValuesAreCurrent[i] = true;
}
localValuesAreCurrent[i] = false;
} }
localValuesAreCurrent = false;
double stepSize = integrator.getStepSize(); double stepSize = integrator.getStepSize();
recordGlobalValue(stepSize, GlobalTarget(DT, dtVariableIndex), integrator); recordGlobalValue(stepSize, GlobalTarget(DT, dtVariableIndex), integrator);
for (int i = 0; i < (int) parameterNames.size(); i++) { for (int i = 0; i < (int) parameterNames.size(); i++) {
...@@ -7733,7 +7710,7 @@ void CudaIntegrateCustomStepKernel::findExpressionsForDerivs(const ExpressionTre ...@@ -7733,7 +7710,7 @@ void CudaIntegrateCustomStepKernel::findExpressionsForDerivs(const ExpressionTre
; ;
if (index == perDofEnergyParamDerivNames.size()) if (index == perDofEnergyParamDerivNames.size())
perDofEnergyParamDerivNames.push_back(param); perDofEnergyParamDerivNames.push_back(param);
variableNodes.push_back(make_pair(node, "energyParamDerivs["+cu.intToString(index)+"]")); variableNodes.push_back(make_pair(node, "make_double3(energyParamDerivs["+cu.intToString(index)+"])"));
needsEnergyParamDerivs = true; needsEnergyParamDerivs = true;
} }
else { else {
...@@ -8022,49 +7999,46 @@ void CudaIntegrateCustomStepKernel::setGlobalVariables(ContextImpl& context, con ...@@ -8022,49 +7999,46 @@ void CudaIntegrateCustomStepKernel::setGlobalVariables(ContextImpl& context, con
} }
void CudaIntegrateCustomStepKernel::getPerDofVariable(ContextImpl& context, int variable, vector<Vec3>& values) const { void CudaIntegrateCustomStepKernel::getPerDofVariable(ContextImpl& context, int variable, vector<Vec3>& values) const {
values.resize(perDofValues->getNumObjects()/3); values.resize(perDofValues[variable].getSize());
const vector<int>& order = cu.getAtomIndex(); const vector<int>& order = cu.getAtomIndex();
if (cu.getUseDoublePrecision() || cu.getUseMixedPrecision()) { if (cu.getUseDoublePrecision() || cu.getUseMixedPrecision()) {
if (!localValuesAreCurrent) { if (!localValuesAreCurrent[variable]) {
perDofValues->getParameterValues(localPerDofValuesDouble); perDofValues[variable].download(localPerDofValuesDouble[variable]);
localValuesAreCurrent = true; localValuesAreCurrent[variable] = true;
}
for (int i = 0; i < (int) values.size(); i++) {
values[order[i]][0] = localPerDofValuesDouble[variable][i].x;
values[order[i]][1] = localPerDofValuesDouble[variable][i].y;
values[order[i]][2] = localPerDofValuesDouble[variable][i].z;
} }
for (int i = 0; i < (int) values.size(); i++)
for (int j = 0; j < 3; j++)
values[order[i]][j] = localPerDofValuesDouble[3*i+j][variable];
} }
else { else {
if (!localValuesAreCurrent) { if (!localValuesAreCurrent[variable]) {
perDofValues->getParameterValues(localPerDofValuesFloat); perDofValues[variable].download(localPerDofValuesFloat[variable]);
localValuesAreCurrent = true; localValuesAreCurrent[variable] = true;
}
for (int i = 0; i < (int) values.size(); i++) {
values[order[i]][0] = localPerDofValuesFloat[variable][i].x;
values[order[i]][1] = localPerDofValuesFloat[variable][i].y;
values[order[i]][2] = localPerDofValuesFloat[variable][i].z;
} }
for (int i = 0; i < (int) values.size(); i++)
for (int j = 0; j < 3; j++)
values[order[i]][j] = localPerDofValuesFloat[3*i+j][variable];
} }
} }
void CudaIntegrateCustomStepKernel::setPerDofVariable(ContextImpl& context, int variable, const vector<Vec3>& values) { void CudaIntegrateCustomStepKernel::setPerDofVariable(ContextImpl& context, int variable, const vector<Vec3>& values) {
const vector<int>& order = cu.getAtomIndex(); const vector<int>& order = cu.getAtomIndex();
localValuesAreCurrent[variable] = true;
deviceValuesAreCurrent[variable] = false;
if (cu.getUseDoublePrecision() || cu.getUseMixedPrecision()) { if (cu.getUseDoublePrecision() || cu.getUseMixedPrecision()) {
if (!localValuesAreCurrent) { localPerDofValuesDouble[variable].resize(values.size());
perDofValues->getParameterValues(localPerDofValuesDouble);
localValuesAreCurrent = true;
}
for (int i = 0; i < (int) values.size(); i++) for (int i = 0; i < (int) values.size(); i++)
for (int j = 0; j < 3; j++) localPerDofValuesDouble[variable][i] = make_double4(values[order[i]][0], values[order[i]][1], values[order[i]][2], 0);
localPerDofValuesDouble[3*i+j][variable] = values[order[i]][j];
} }
else { else {
if (!localValuesAreCurrent) { localPerDofValuesFloat[variable].resize(values.size());
perDofValues->getParameterValues(localPerDofValuesFloat);
localValuesAreCurrent = true;
}
for (int i = 0; i < (int) values.size(); i++) for (int i = 0; i < (int) values.size(); i++)
for (int j = 0; j < 3; j++) localPerDofValuesFloat[variable][i] = make_float4(values[order[i]][0], values[order[i]][1], values[order[i]][2], 0);
localPerDofValuesFloat[3*i+j][variable] = (float) values[order[i]][j];
} }
deviceValuesAreCurrent = false;
} }
void CudaApplyAndersenThermostatKernel::initialize(const System& system, const AndersenThermostat& thermostat) { void CudaApplyAndersenThermostatKernel::initialize(const System& system, const AndersenThermostat& thermostat) {
......
platforms/cuda/src/kernels/customIntegratorPerDof.cu
View file @ 4c28df55
...@@ -23,10 +23,14 @@ inline __device__ void storePos(real4* __restrict__ posq, real4* __restrict__ po ...@@ -23,10 +23,14 @@ inline __device__ void storePos(real4* __restrict__ posq, real4* __restrict__ po
#endif #endif
} }
inline __device__ double4 convertToDouble4(mixed4 a) { inline __device__ double4 convertToDouble4(float4 a) {
return make_double4(a.x, a.y, a.z, a.w); return make_double4(a.x, a.y, a.z, a.w);
} }
inline __device__ double4 convertToDouble4(double4 a) {
return a;
}
inline __device__ mixed4 convertFromDouble4(double4 a) { inline __device__ mixed4 convertFromDouble4(double4 a) {
return make_mixed4(a.x, a.y, a.z, a.w); return make_mixed4(a.x, a.y, a.z, a.w);
} }
...@@ -36,7 +40,7 @@ extern "C" __global__ void computePerDof(real4* __restrict__ posq, real4* __rest ...@@ -36,7 +40,7 @@ extern "C" __global__ void computePerDof(real4* __restrict__ posq, real4* __rest
mixed* __restrict__ sum, const float4* __restrict__ gaussianValues, unsigned int gaussianBaseIndex, const float4* __restrict__ uniformValues, mixed* __restrict__ sum, const float4* __restrict__ gaussianValues, unsigned int gaussianBaseIndex, const float4* __restrict__ uniformValues,
const mixed energy, mixed* __restrict__ energyParamDerivs const mixed energy, mixed* __restrict__ energyParamDerivs
PARAMETER_ARGUMENTS) { PARAMETER_ARGUMENTS) {
mixed stepSize = dt[0].y; double3 stepSize = make_double3(dt[0].y);
int index = blockIdx.x*blockDim.x+threadIdx.x; int index = blockIdx.x*blockDim.x+threadIdx.x;
const double forceScale = 1.0/0xFFFFFFFF; const double forceScale = 1.0/0xFFFFFFFF;
while (index < NUM_ATOMS) { while (index < NUM_ATOMS) {
......
platforms/opencl/src/OpenCLKernels.cpp
View file @ 4c28df55
...@@ -7592,26 +7592,15 @@ void OpenCLIntegrateCustomStepKernel::initialize(const System& system, const Cus ...@@ -7592,26 +7592,15 @@ void OpenCLIntegrateCustomStepKernel::initialize(const System& system, const Cus
string OpenCLIntegrateCustomStepKernel::createPerDofComputation(const string& variable, const Lepton::ParsedExpression& expr, CustomIntegrator& integrator, string OpenCLIntegrateCustomStepKernel::createPerDofComputation(const string& variable, const Lepton::ParsedExpression& expr, CustomIntegrator& integrator,
const string& forceName, const string& energyName, vector<const TabulatedFunction*>& functions, vector<pair<string, string> >& functionNames) { const string& forceName, const string& energyName, vector<const TabulatedFunction*>& functions, vector<pair<string, string> >& functionNames) {
string tempType = (cl.getSupportsDoublePrecision() ? "double3" : "float3"); string tempType = (cl.getSupportsDoublePrecision() ? "double3" : "float3");
string convert = (cl.getSupportsDoublePrecision() ? "convert_double3" : "");
map<string, Lepton::ParsedExpression> expressions; map<string, Lepton::ParsedExpression> expressions;
if (variable == "x") expressions[tempType+" tempResult = "] = expr;
expressions["position.xyz = "] = expr;
else if (variable == "v")
expressions["velocity.xyz = "] = expr;
else if (variable == "")
expressions[tempType+" tempSum = "] = expr;
else {
for (int i = 0; i < integrator.getNumPerDofVariables(); i++)
if (variable == integrator.getPerDofVariableName(i))
expressions["perDof"+cl.intToString(i)+" = "] = expr;
}
if (expressions.size() == 0)
throw OpenMMException("Unknown per-DOF variable: "+variable);
map<string, string> variables; map<string, string> variables;
variables["x"] = "position.xyz"; variables["x"] = convert+"(position.xyz)";
variables["v"] = "velocity.xyz"; variables["v"] = convert+"(velocity.xyz)";
variables[forceName] = "f.xyz"; variables[forceName] = convert+"(f.xyz)";
variables["gaussian"] = "convert_mixed4(gaussian).xyz"; variables["gaussian"] = convert+"(gaussian.xyz)";
variables["uniform"] = "convert_mixed4(uniform).xyz"; variables["uniform"] = convert+"(uniform.xyz)";
variables["m"] = "mass"; variables["m"] = "mass";
variables["dt"] = "stepSize"; variables["dt"] = "stepSize";
if (energyName != "") if (energyName != "")
...@@ -7619,7 +7608,7 @@ string OpenCLIntegrateCustomStepKernel::createPerDofComputation(const string& va ...@@ -7619,7 +7608,7 @@ string OpenCLIntegrateCustomStepKernel::createPerDofComputation(const string& va
for (int i = 0; i < integrator.getNumGlobalVariables(); i++) for (int i = 0; i < integrator.getNumGlobalVariables(); i++)
variables[integrator.getGlobalVariableName(i)] = "globals["+cl.intToString(globalVariableIndex[i])+"]"; variables[integrator.getGlobalVariableName(i)] = "globals["+cl.intToString(globalVariableIndex[i])+"]";
for (int i = 0; i < integrator.getNumPerDofVariables(); i++) for (int i = 0; i < integrator.getNumPerDofVariables(); i++)
variables[integrator.getPerDofVariableName(i)] = "perDof"+cl.intToString(i); variables[integrator.getPerDofVariableName(i)] = convert+"(perDof"+cl.intToString(i)+")";
for (int i = 0; i < (int) parameterNames.size(); i++) for (int i = 0; i < (int) parameterNames.size(); i++)
variables[parameterNames[i]] = "globals["+cl.intToString(parameterVariableIndex[i])+"]"; variables[parameterNames[i]] = "globals["+cl.intToString(parameterVariableIndex[i])+"]";
vector<pair<ExpressionTreeNode, string> > variableNodes; vector<pair<ExpressionTreeNode, string> > variableNodes;
...@@ -7627,8 +7616,19 @@ string OpenCLIntegrateCustomStepKernel::createPerDofComputation(const string& va ...@@ -7627,8 +7616,19 @@ string OpenCLIntegrateCustomStepKernel::createPerDofComputation(const string& va
for (auto& var : variables) for (auto& var : variables)
variableNodes.push_back(make_pair(ExpressionTreeNode(new Operation::Variable(var.first)), var.second)); variableNodes.push_back(make_pair(ExpressionTreeNode(new Operation::Variable(var.first)), var.second));
string result = cl.getExpressionUtilities().createExpressions(expressions, variableNodes, functions, functionNames, "temp", tempType); string result = cl.getExpressionUtilities().createExpressions(expressions, variableNodes, functions, functionNames, "temp", tempType);
if (variable == "") if (variable == "x")
result += "sum[index] = tempSum.x+tempSum.y+tempSum.z;\n"; result += "position.x = tempResult.x; position.y = tempResult.y; position.z = tempResult.z;\n";
else if (variable == "v")
result += "velocity.x = tempResult.x; velocity.y = tempResult.y; velocity.z = tempResult.z;\n";
else if (variable == "")
result += "sum[index] = tempResult.x+tempResult.y+tempResult.z;\n";
else {
for (int i = 0; i < integrator.getNumPerDofVariables(); i++)
if (variable == integrator.getPerDofVariableName(i)) {
string varName = "perDof"+cl.intToString(i);
result += varName+".x = tempResult.x; "+varName+".y = tempResult.y; "+varName+".z = tempResult.z;\n";
}
}
return result; return result;
} }
...@@ -7637,7 +7637,7 @@ void OpenCLIntegrateCustomStepKernel::prepareForComputation(ContextImpl& context ...@@ -7637,7 +7637,7 @@ void OpenCLIntegrateCustomStepKernel::prepareForComputation(ContextImpl& context
int numAtoms = cl.getNumAtoms(); int numAtoms = cl.getNumAtoms();
int numSteps = integrator.getNumComputations(); int numSteps = integrator.getNumComputations();
bool useDouble = cl.getUseDoublePrecision() || cl.getUseMixedPrecision(); bool useDouble = cl.getUseDoublePrecision() || cl.getUseMixedPrecision();
string tempType = (useDouble ? "double3" : "float3"); string tempType = (cl.getSupportsDoublePrecision() ? "double3" : "float3");
string perDofType = (useDouble ? "double4" : "float4"); string perDofType = (useDouble ? "double4" : "float4");
if (!hasInitializedKernels) { if (!hasInitializedKernels) {
hasInitializedKernels = true; hasInitializedKernels = true;
...@@ -7849,7 +7849,7 @@ void OpenCLIntegrateCustomStepKernel::prepareForComputation(ContextImpl& context ...@@ -7849,7 +7849,7 @@ void OpenCLIntegrateCustomStepKernel::prepareForComputation(ContextImpl& context
stringstream compute; stringstream compute;
for (int i = 0; i < perDofValues.size(); i++) for (int i = 0; i < perDofValues.size(); i++)
compute << tempType<<" perDof"<<cl.intToString(i)<<" = perDofValues"<<cl.intToString(i)<<"[index].xyz;\n"; compute << tempType<<" perDof"<<cl.intToString(i)<<" = convert_"<<tempType<<"(perDofValues"<<cl.intToString(i)<<"[index].xyz);\n";
int numGaussian = 0, numUniform = 0; int numGaussian = 0, numUniform = 0;
for (int j = step; j < numSteps && (j == step || merged[j]); j++) { for (int j = step; j < numSteps && (j == step || merged[j]); j++) {
numGaussian += numAtoms*usesVariable(expression[j][0], "gaussian"); numGaussian += numAtoms*usesVariable(expression[j][0], "gaussian");
...@@ -7874,7 +7874,7 @@ void OpenCLIntegrateCustomStepKernel::prepareForComputation(ContextImpl& context ...@@ -7874,7 +7874,7 @@ void OpenCLIntegrateCustomStepKernel::prepareForComputation(ContextImpl& context
compute << "velm[index] = convert_mixed4(velocity);\n"; compute << "velm[index] = convert_mixed4(velocity);\n";
else { else {
for (int i = 0; i < perDofValues.size(); i++) for (int i = 0; i < perDofValues.size(); i++)
compute << "perDofValues"<<cl.intToString(i)<<"[index] = ("<<perDofType<<") (perDof"<<cl.intToString(i)<<", 0);\n"; compute << "perDofValues"<<cl.intToString(i)<<"[index] = ("<<perDofType<<") (perDof"<<cl.intToString(i)<<".x, perDof"<<cl.intToString(i)<<".y, perDof"<<cl.intToString(i)<<".z, 0);\n";
} }
if (numGaussian > 0) if (numGaussian > 0)
compute << "gaussianIndex += NUM_ATOMS;\n"; compute << "gaussianIndex += NUM_ATOMS;\n";
...@@ -7971,7 +7971,7 @@ void OpenCLIntegrateCustomStepKernel::prepareForComputation(ContextImpl& context ...@@ -7971,7 +7971,7 @@ void OpenCLIntegrateCustomStepKernel::prepareForComputation(ContextImpl& context
stringstream computeKE; stringstream computeKE;
for (int i = 0; i < perDofValues.size(); i++) for (int i = 0; i < perDofValues.size(); i++)
computeKE << tempType<<" perDof"<<cl.intToString(i)<<" = perDofValues"<<cl.intToString(i)<<"[index].xyz;\n"; computeKE << tempType<<" perDof"<<cl.intToString(i)<<" = convert_"<<tempType<<"(perDofValues"<<cl.intToString(i)<<"[index].xyz);\n";
Lepton::ParsedExpression keExpression = Lepton::Parser::parse(integrator.getKineticEnergyExpression()).optimize(); Lepton::ParsedExpression keExpression = Lepton::Parser::parse(integrator.getKineticEnergyExpression()).optimize();
computeKE << createPerDofComputation("", keExpression, integrator, "f", "", functionList, functionNames); computeKE << createPerDofComputation("", keExpression, integrator, "f", "", functionList, functionNames);
map<string, string> replacements; map<string, string> replacements;
...@@ -8005,7 +8005,7 @@ void OpenCLIntegrateCustomStepKernel::prepareForComputation(ContextImpl& context ...@@ -8005,7 +8005,7 @@ void OpenCLIntegrateCustomStepKernel::prepareForComputation(ContextImpl& context
kineticEnergyKernel.setArg<cl_float>(index++, 0.0f); kineticEnergyKernel.setArg<cl_float>(index++, 0.0f);
kineticEnergyKernel.setArg<cl::Buffer>(index++, perDofEnergyParamDerivs.getDeviceBuffer()); kineticEnergyKernel.setArg<cl::Buffer>(index++, perDofEnergyParamDerivs.getDeviceBuffer());
for (auto& array : perDofValues) for (auto& array : perDofValues)
kineticEnergyKernel.setArg<cl::Memory>(index++, array.getDeviceBuffer()); kineticEnergyKernel.setArg<cl::Buffer>(index++, array.getDeviceBuffer());
for (auto& array : tabulatedFunctions) for (auto& array : tabulatedFunctions)
kineticEnergyKernel.setArg<cl::Buffer>(index++, array.getDeviceBuffer()); kineticEnergyKernel.setArg<cl::Buffer>(index++, array.getDeviceBuffer());
keNeedsForce = usesVariable(keExpression, "f"); keNeedsForce = usesVariable(keExpression, "f");
......
Markdown is supported
0% or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment