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Commit a966a981 authored by Peter Eastman's avatar Peter Eastman
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Continuing OpenCL implementation of CustomGBForce

parent 51fc3bd2
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Showing with 41 additions and 33 deletions
platforms/opencl/src/OpenCLKernels.cpp
View file @ a966a981
......@@ -1229,17 +1229,16 @@ OpenCLCalcCustomGBForceKernel::~OpenCLCalcCustomGBForceKernel() {
void OpenCLCalcCustomGBForceKernel::initialize(const System& system, const CustomGBForce& force) {
bool useExclusionsForValue = false;
string n2ValueExpression;
vector<string> computedValueNames(force.getNumComputedValues());
vector<string> computedValueExpressions(force.getNumComputedValues());
if (force.getNumComputedValues() > 0) {
string name, expression;
CustomGBForce::ComputationType type;
force.getComputedValueParameters(0, name, expression, type);
force.getComputedValueParameters(0, computedValueNames[0], computedValueExpressions[0], type);
if (type == CustomGBForce::SingleParticle)
throw OpenMMException("OpenCLPlatform requires that the first computed value for a CustomGBForce be of type ParticlePair or ParticlePairNoExclusions.");
useExclusionsForValue = (type == CustomGBForce::ParticlePair);
n2ValueExpression = expression;
for (int i = 1; i < force.getNumComputedValues(); i++) {
force.getComputedValueParameters(i, name, expression, type);
force.getComputedValueParameters(i, computedValueNames[i], computedValueExpressions[i], type);
if (type != CustomGBForce::SingleParticle)
throw OpenMMException("OpenCLPlatform requires that a CustomGBForce only have one computed value of type ParticlePair or ParticlePairNoExclusions.");
}
......@@ -1324,6 +1323,9 @@ void OpenCLCalcCustomGBForceKernel::initialize(const System& system, const Custo
//
// Create the kernels.
{
// Create the N2 value kernel.
map<string, string> variables1;
map<string, string> variables2;
variables1["r"] = "r";
......@@ -1341,16 +1343,13 @@ void OpenCLCalcCustomGBForceKernel::initialize(const System& system, const Custo
variables1[name] = prefix+value;
variables2[name] = prefix+value;
}
{
// Create the N2 value kernel.
map<string, Lepton::ParsedExpression> n2ValueExpressions;
stringstream n2ValueSource;
n2ValueExpressions["tempValue1 = "] = Lepton::Parser::parse(n2ValueExpression, functions).optimize();
n2ValueSource << OpenCLExpressionUtilities::createExpressions(n2ValueExpressions, variables1, functionDefinitions, prefix+"tempA", prefix+"functionParams");
n2ValueExpressions["tempValue1 = "] = Lepton::Parser::parse(computedValueExpressions[0], functions).optimize();
n2ValueSource << OpenCLExpressionUtilities::createExpressions(n2ValueExpressions, variables1, functionDefinitions, "tempA", prefix+"functionParams");
n2ValueExpressions.clear();
n2ValueExpressions["tempValue2 = "] = Lepton::Parser::parse(n2ValueExpression, functions).optimize();
n2ValueSource << OpenCLExpressionUtilities::createExpressions(n2ValueExpressions, variables2, functionDefinitions, prefix+"tempB", prefix+"functionParams");
n2ValueExpressions["tempValue2 = "] = Lepton::Parser::parse(computedValueExpressions[0], functions).optimize();
n2ValueSource << OpenCLExpressionUtilities::createExpressions(n2ValueExpressions, variables2, functionDefinitions, "tempB", prefix+"functionParams");
map<string, string> replacements;
replacements["COMPUTE_VALUE"] = n2ValueSource.str();
cl.getNonbondedUtilities().addInteraction(useCutoff, usePeriodic, true, force.getCutoffDistance(), exclusionList, ""); // **********
......@@ -1390,7 +1389,6 @@ void OpenCLCalcCustomGBForceKernel::initialize(const System& system, const Custo
defines["NUM_ATOMS"] = intToString(cl.getNumAtoms());
defines["PADDED_NUM_ATOMS"] = intToString(cl.getPaddedNumAtoms());
string filename = (cl.getSIMDWidth() == 32 ? "customGBValueN2_nvidia.cl" : "customGBValueN2_default.cl");
// printf("%s\n", cl.loadSourceFromFile(filename, replacements).c_str());
cl::Program program = cl.createProgram(cl.loadSourceFromFile(filename, replacements), defines);
pairValueKernel = cl::Kernel(program, "computeN2Value");
}
......@@ -1402,18 +1400,29 @@ void OpenCLCalcCustomGBForceKernel::initialize(const System& system, const Custo
extraArgs << ", __constant float* globals";
for (int i = 0; i < (int) params->getBuffers().size(); i++) {
const OpenCLNonbondedUtilities::ParameterInfo& buffer = params->getBuffers()[i];
string paramName = prefix+"params"+intToString(i+1);
extraArgs << ", __global " << buffer.getType() << "* global_" << paramName;
string paramName = "params"+intToString(i+1);
extraArgs << ", __global " << buffer.getType() << "* " << paramName;
}
for (int i = 0; i < (int) computedValues->getBuffers().size(); i++) {
const OpenCLNonbondedUtilities::ParameterInfo& buffer = computedValues->getBuffers()[i];
string valueName = prefix+"values"+intToString(i+1);
string valueName = "values"+intToString(i+1);
extraArgs << ", __global " << buffer.getType() << "* global_" << valueName;
reductionSource << buffer.getType() << " local_" << valueName << ";\n";
}
reductionSource << "local_values" << computedValues->getParameterSuffix(0) << " = sum;\n";
map<string, string> variables;
for (int i = 0; i < force.getNumPerParticleParameters(); i++)
variables[force.getPerParticleParameterName(i)] = "params"+params->getParameterSuffix(i, "[index]");
for (int i = 0; i < force.getNumGlobalParameters(); i++)
variables[force.getGlobalParameterName(i)] = "globals["+intToString(i)+"]";
for (int i = 1; i < force.getNumComputedValues(); i++) {
variables[computedValueNames[i-1]] = "local_values"+computedValues->getParameterSuffix(i-1);
map<string, Lepton::ParsedExpression> valueExpressions;
valueExpressions["local_values"+computedValues->getParameterSuffix(i)+" = "] = Lepton::Parser::parse(computedValueExpressions[i], functions).optimize();
reductionSource << OpenCLExpressionUtilities::createExpressions(valueExpressions, variables, functionDefinitions, "value"+intToString(i)+"_temp", "functionParams");
}
for (int i = 0; i < (int) computedValues->getBuffers().size(); i++) {
string valueName = prefix+"values"+intToString(i+1);
string valueName = "values"+intToString(i+1);
reductionSource << "global_" << valueName << "[index] = local_" << valueName << ";\n";
}
map<string, string> replacements;
......@@ -1421,7 +1430,6 @@ void OpenCLCalcCustomGBForceKernel::initialize(const System& system, const Custo
replacements["COMPUTE_VALUES"] = reductionSource.str();
map<string, string> defines;
defines["NUM_ATOMS"] = intToString(cl.getNumAtoms());
// printf("%s\n", cl.loadSourceFromFile("customGBValueReduction.cl", replacements).c_str());
cl::Program program = cl.createProgram(cl.loadSourceFromFile("customGBValueReduction.cl", replacements), defines);
reduceValueKernel = cl::Kernel(program, "reduceGBValue");
}
......@@ -1487,7 +1495,7 @@ void OpenCLCalcCustomGBForceKernel::executeForces(ContextImpl& context) {
// vector<vector<cl_float> > values;
// computedValues->getParameterValues(values);
// for (int i = 0; i < cl.getNumAtoms(); i++)
// printf("%d: %f\n", i, values[i][0]);
// printf("%d: %f\n", i, values[i][1]);
}
double OpenCLCalcCustomGBForceKernel::executeEnergy(ContextImpl& context) {
......
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