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Commit d0d8fe98 authored by peastman's avatar peastman
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Implemented parameter derivatives in OpenCL platform

parent 77fe86e4
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Showing with 204 additions and 17 deletions
platforms/opencl/include/OpenCLBondedUtilities.h
View file @ d0d8fe98
......@@ -9,7 +9,7 @@
* Biological Structures at Stanford, funded under the NIH Roadmap for *
* Medical Research, grant U54 GM072970. See https://simtk.org. *
* *
* Portions copyright (c) 2011-2015 Stanford University and the Authors. *
* Portions copyright (c) 2011-2016 Stanford University and the Authors. *
* Authors: Peter Eastman *
* Contributors: *
* *
......@@ -100,6 +100,15 @@ public:
* refer to it by this name.
*/
std::string addArgument(cl::Memory& data, const std::string& type);
/**
* Register that the interaction kernel will be computing the derivative of the potential energy
* with respect to a parameter.
*
* @param param the name of the parameter
* @return the variable that will be used to accumulate the derivative. Any code you pass to addInteraction() should
* add its contributions to this variable.
*/
std::string addEnergyParameterDerivative(const std::string& param);
/**
* Add some OpenCL code that should be included in the program, before the start of the kernel.
* This can be used, for example, to define functions that will be called by the kernel.
......@@ -137,6 +146,7 @@ private:
std::vector<OpenCLArray*> atomIndices;
std::vector<OpenCLArray*> bufferIndices;
std::vector<std::string> prefixCode;
std::vector<std::string> energyParameterDerivatives;
int numForceBuffers, maxBonds, allGroups;
bool hasInitializedKernels;
};
......
platforms/opencl/include/OpenCLContext.h
View file @ d0d8fe98
......@@ -9,7 +9,7 @@
* Biological Structures at Stanford, funded under the NIH Roadmap for *
* Medical Research, grant U54 GM072970. See https://simtk.org. *
* *
* Portions copyright (c) 2009-2015 Stanford University and the Authors. *
* Portions copyright (c) 2009-2016 Stanford University and the Authors. *
* Authors: Peter Eastman *
* Contributors: *
* *
......@@ -264,6 +264,12 @@ public:
OpenCLArray& getEnergyBuffer() {
return *energyBuffer;
}
/**
* Get the array which contains the buffer in which derivatives of the energy with respect to parameters are computed.
*/
OpenCLArray& getEnergyParamDerivBuffer() {
return *energyParamDerivBuffer;
}
/**
* Get a pointer to a block of pinned memory that can be used for efficient transfers between host and device.
* This is guaranteed to be at least as large as any of the arrays returned by methods of this class.
......@@ -659,6 +665,27 @@ public:
std::vector<ForcePostComputation*>& getPostComputations() {
return postComputations;
}
/**
* Get the names of all parameters with respect to which energy derivatives are computed.
*/
const std::vector<std::string>& getEnergyParamDerivNames() const {
return energyParamDerivNames;
}
/**
* Get a workspace data structure used for accumulating the values of derivatives of the energy
* with respect to parameters.
*/
std::map<std::string, double>& getEnergyParamDerivWorkspace() {
return energyParamDerivWorkspace;
}
/**
* Register that the derivative of potential energy with respect to a context parameter
* will need to be calculated. If this is called multiple times for a single parameter,
* it is only added to the list once.
*
* @param param the name of the parameter to add
*/
void addEnergyParameterDerivative(const std::string& param);
/**
* Mark that the current molecule definitions (and hence the atom order) may be invalid.
* This should be called whenever force field parameters change. It will cause the definitions
......@@ -725,7 +752,10 @@ private:
OpenCLArray* forceBuffers;
OpenCLArray* longForceBuffer;
OpenCLArray* energyBuffer;
OpenCLArray* energyParamDerivBuffer;
OpenCLArray* atomIndexDevice;
std::vector<std::string> energyParamDerivNames;
std::map<std::string, double> energyParamDerivWorkspace;
std::vector<int> atomIndex;
std::vector<cl::Memory*> autoclearBuffers;
std::vector<int> autoclearBufferSizes;
......
platforms/opencl/include/OpenCLNonbondedUtilities.h
View file @ d0d8fe98
......@@ -9,7 +9,7 @@
* Biological Structures at Stanford, funded under the NIH Roadmap for *
* Medical Research, grant U54 GM072970. See https://simtk.org. *
* *
* Portions copyright (c) 2009-2013 Stanford University and the Authors. *
* Portions copyright (c) 2009-2016 Stanford University and the Authors. *
* Authors: Peter Eastman *
* Contributors: *
* *
......@@ -88,6 +88,15 @@ public:
* Add an array (other than a per-atom parameter) that should be passed as an argument to the default interaction kernel.
*/
void addArgument(const ParameterInfo& parameter);
/**
* Register that the interaction kernel will be computing the derivative of the potential energy
* with respect to a parameter.
*
* @param param the name of the parameter
* @return the variable that will be used to accumulate the derivative. Any code you pass to addInteraction() should
* add its contributions to this variable.
*/
std::string addEnergyParameterDerivative(const std::string& param);
/**
* Specify the list of exclusions that an interaction outside the default kernel will depend on.
*
......@@ -287,6 +296,7 @@ private:
std::vector<std::vector<int> > atomExclusions;
std::vector<ParameterInfo> parameters;
std::vector<ParameterInfo> arguments;
std::vector<std::string> energyParameterDerivatives;
std::map<int, double> groupCutoff;
std::map<int, std::string> groupKernelSource;
double lastCutoff;
......
platforms/opencl/src/OpenCLBondedUtilities.cpp
View file @ d0d8fe98
......@@ -6,7 +6,7 @@
* Biological Structures at Stanford, funded under the NIH Roadmap for *
* Medical Research, grant U54 GM072970. See https://simtk.org. *
* *
* Portions copyright (c) 2011-2015 Stanford University and the Authors. *
* Portions copyright (c) 2011-2016 Stanford University and the Authors. *
* Authors: Peter Eastman *
* Contributors: *
* *
......@@ -56,12 +56,25 @@ void OpenCLBondedUtilities::addInteraction(const vector<vector<int> >& atoms, co
}
}
std::string OpenCLBondedUtilities::addArgument(cl::Memory& data, const string& type) {
string OpenCLBondedUtilities::addArgument(cl::Memory& data, const string& type) {
arguments.push_back(&data);
argTypes.push_back(type);
return "customArg"+context.intToString(arguments.size());
}
string OpenCLBondedUtilities::addEnergyParameterDerivative(const string& param) {
// See if the parameter has already been added.
int index;
for (index = 0; index < energyParameterDerivatives.size(); index++)
if (param == energyParameterDerivatives[index])
break;
if (index == energyParameterDerivatives.size())
energyParameterDerivatives.push_back(param);
context.addEnergyParameterDerivative(param);
return string("energyParamDeriv")+context.intToString(index);
}
void OpenCLBondedUtilities::addPrefixCode(const string& source) {
for (int i = 0; i < (int) prefixCode.size(); i++)
if (prefixCode[i] == source)
......@@ -190,13 +203,23 @@ void OpenCLBondedUtilities::initialize(const System& system) {
}
for (int i = 0; i < (int) arguments.size(); i++)
s<<", __global "<<argTypes[i]<<"* customArg"<<(i+1);
if (energyParameterDerivatives.size() > 0)
s<<", __global mixed* energyParamDerivs";
s<<") {\n";
s<<"mixed energy = 0;\n";
for (int i = 0; i < energyParameterDerivatives.size(); i++)
s<<"mixed energyParamDeriv"<<i<<" = 0;\n";
for (int i = 0; i < setSize; i++) {
int force = set[i];
s<<createForceSource(i, forceAtoms[force].size(), forceAtoms[force][0].size(), forceGroup[force], forceSource[force]);
}
s<<"energyBuffer[get_global_id(0)] += energy;\n";
const vector<string>& allParamDerivNames = context.getEnergyParamDerivNames();
int numDerivs = allParamDerivNames.size();
for (int i = 0; i < energyParameterDerivatives.size(); i++)
for (int index = 0; index < numDerivs; index++)
if (allParamDerivNames[index] == energyParameterDerivatives[i])
s<<"energyParamDerivs[get_global_id(0)*"<<numDerivs<<"+"<<i<<"] += energyParamDeriv"<<i<<";\n";
s<<"}\n";
map<string, string> defines;
defines["PADDED_NUM_ATOMS"] = context.intToString(context.getPaddedNumAtoms());
......@@ -274,6 +297,8 @@ void OpenCLBondedUtilities::computeInteractions(int groups) {
}
for (int j = 0; j < (int) arguments.size(); j++)
kernel.setArg<cl::Memory>(index++, *arguments[j]);
if (energyParameterDerivatives.size() > 0)
kernel.setArg<cl::Memory>(index++, context.getEnergyParamDerivBuffer().getDeviceBuffer());
}
}
for (int i = 0; i < (int) kernels.size(); i++) {
......
platforms/opencl/src/OpenCLContext.cpp
View file @ d0d8fe98
......@@ -69,7 +69,7 @@ static void CL_CALLBACK errorCallback(const char* errinfo, const void* private_i
OpenCLContext::OpenCLContext(const System& system, int platformIndex, int deviceIndex, const string& precision, OpenCLPlatform::PlatformData& platformData) :
system(system), time(0.0), platformData(platformData), stepCount(0), computeForceCount(0), stepsSinceReorder(99999), atomsWereReordered(false), posq(NULL),
posqCorrection(NULL), velm(NULL), forceBuffers(NULL), longForceBuffer(NULL), energyBuffer(NULL), atomIndexDevice(NULL), integration(NULL),
posqCorrection(NULL), velm(NULL), forceBuffers(NULL), longForceBuffer(NULL), energyBuffer(NULL), energyParamDerivBuffer(NULL), atomIndexDevice(NULL), integration(NULL),
expression(NULL), bonded(NULL), nonbonded(NULL), thread(NULL) {
if (precision == "single") {
useDoublePrecision = false;
......@@ -435,6 +435,8 @@ OpenCLContext::~OpenCLContext() {
delete longForceBuffer;
if (energyBuffer != NULL)
delete energyBuffer;
if (energyParamDerivBuffer != NULL)
delete energyParamDerivBuffer;
if (atomIndexDevice != NULL)
delete atomIndexDevice;
if (integration != NULL)
......@@ -455,15 +457,16 @@ void OpenCLContext::initialize() {
numForceBuffers = std::max(numForceBuffers, bonded->getNumForceBuffers());
for (int i = 0; i < (int) forces.size(); i++)
numForceBuffers = std::max(numForceBuffers, forces[i]->getRequiredForceBuffers());
int energyBufferSize = max(numThreadBlocks*ThreadBlockSize, nonbonded->getNumEnergyBuffers());
if (useDoublePrecision) {
forceBuffers = OpenCLArray::create<mm_double4>(*this, paddedNumAtoms*numForceBuffers, "forceBuffers");
force = OpenCLArray::create<mm_double4>(*this, &forceBuffers->getDeviceBuffer(), paddedNumAtoms, "force");
energyBuffer = OpenCLArray::create<cl_double>(*this, max(numThreadBlocks*ThreadBlockSize, nonbonded->getNumEnergyBuffers()), "energyBuffer");
energyBuffer = OpenCLArray::create<cl_double>(*this, energyBufferSize, "energyBuffer");
}
else {
forceBuffers = OpenCLArray::create<mm_float4>(*this, paddedNumAtoms*numForceBuffers, "forceBuffers");
force = OpenCLArray::create<mm_float4>(*this, &forceBuffers->getDeviceBuffer(), paddedNumAtoms, "force");
energyBuffer = OpenCLArray::create<cl_double>(*this, max(numThreadBlocks*ThreadBlockSize, nonbonded->getNumEnergyBuffers()), "energyBuffer");
energyBuffer = OpenCLArray::create<cl_double>(*this, energyBufferSize, "energyBuffer");
}
if (supports64BitGlobalAtomics) {
longForceBuffer = OpenCLArray::create<cl_long>(*this, 3*paddedNumAtoms, "longForceBuffer");
......@@ -475,7 +478,15 @@ void OpenCLContext::initialize() {
}
addAutoclearBuffer(*forceBuffers);
addAutoclearBuffer(*energyBuffer);
int bufferBytes = max(velm->getSize()*velm->getElementSize(), energyBuffer->getSize()*energyBuffer->getElementSize());
int numEnergyParamDerivs = energyParamDerivNames.size();
if (numEnergyParamDerivs > 0) {
if (useDoublePrecision || useMixedPrecision)
energyParamDerivBuffer = OpenCLArray::create<cl_double>(*this, numEnergyParamDerivs*energyBufferSize, "energyParamDerivBuffer");
else
energyParamDerivBuffer = OpenCLArray::create<cl_float>(*this, numEnergyParamDerivs*energyBufferSize, "energyParamDerivBuffer");
addAutoclearBuffer(*energyParamDerivBuffer);
}
int bufferBytes = max(velm->getSize()*velm->getElementSize(), energyBufferSize*energyBuffer->getElementSize());
pinnedBuffer = new cl::Buffer(context, CL_MEM_ALLOC_HOST_PTR, bufferBytes);
pinnedMemory = currentQueue.enqueueMapBuffer(*pinnedBuffer, CL_TRUE, CL_MAP_READ | CL_MAP_WRITE, 0, bufferBytes);
for (int i = 0; i < numAtoms; i++) {
......@@ -1229,6 +1240,15 @@ void OpenCLContext::addPostComputation(ForcePostComputation* computation) {
postComputations.push_back(computation);
}
void OpenCLContext::addEnergyParameterDerivative(const string& param) {
// See if this parameter has already been registered.
for (int i = 0; i < energyParamDerivNames.size(); i++)
if (param == energyParamDerivNames[i])
return;
energyParamDerivNames.push_back(param);
}
struct OpenCLContext::WorkThread::ThreadData {
ThreadData(std::queue<OpenCLContext::WorkTask*>& tasks, bool& waiting, bool& finished,
pthread_mutex_t& queueLock, pthread_cond_t& waitForTaskCondition, pthread_cond_t& queueEmptyCondition) :
......
platforms/opencl/src/OpenCLKernels.cpp
View file @ d0d8fe98
......@@ -125,6 +125,9 @@ void OpenCLCalcForcesAndEnergyKernel::beginComputation(ContextImpl& context, boo
OpenCLNonbondedUtilities& nb = cl.getNonbondedUtilities();
cl.setComputeForceCount(cl.getComputeForceCount()+1);
nb.prepareInteractions(groups);
map<string, double>& derivs = cl.getEnergyParamDerivWorkspace();
for (map<string, double>::const_iterator iter = context.getParameters().begin(); iter != context.getParameters().end(); ++iter)
derivs[iter->first] = 0;
}
double OpenCLCalcForcesAndEnergyKernel::finishComputation(ContextImpl& context, bool includeForces, bool includeEnergy, int groups, bool& valid) {
......@@ -369,7 +372,30 @@ void OpenCLUpdateStateDataKernel::getForces(ContextImpl& context, vector<Vec3>&
}
void OpenCLUpdateStateDataKernel::getEnergyParameterDerivatives(ContextImpl& context, map<string, double>& derivs) {
const vector<string>& paramDerivNames = cl.getEnergyParamDerivNames();
int numDerivs = paramDerivNames.size();
if (numDerivs == 0)
return;
derivs = cl.getEnergyParamDerivWorkspace();
OpenCLArray& derivArray = cl.getEnergyParamDerivBuffer();
if (cl.getUseDoublePrecision() || cl.getUseMixedPrecision()) {
vector<double> derivBuffers;
derivArray.download(derivBuffers);
for (int i = numDerivs; i < derivArray.getSize(); i += numDerivs)
for (int j = 0; j < numDerivs; j++)
derivBuffers[j] += derivBuffers[i+j];
for (int i = 0; i < numDerivs; i++)
derivs[paramDerivNames[i]] += derivBuffers[i];
}
else {
vector<float> derivBuffers;
derivArray.download(derivBuffers);
for (int i = numDerivs; i < derivArray.getSize(); i += numDerivs)
for (int j = 0; j < numDerivs; j++)
derivBuffers[j] += derivBuffers[i+j];
for (int i = 0; i < numDerivs; i++)
derivs[paramDerivNames[i]] += derivBuffers[i];
}
}
void OpenCLUpdateStateDataKernel::getPeriodicBoxVectors(ContextImpl& context, Vec3& a, Vec3& b, Vec3& c) const {
......@@ -675,6 +701,12 @@ void OpenCLCalcCustomBondForceKernel::initialize(const System& system, const Cus
variables[name] = value;
}
}
for (int i = 0; i < force.getNumEnergyParameterDerivatives(); i++) {
string paramName = force.getEnergyParameterDerivativeName(i);
string derivVariable = cl.getBondedUtilities().addEnergyParameterDerivative(paramName);
Lepton::ParsedExpression derivExpression = energyExpression.differentiate(paramName).optimize();
expressions[derivVariable+" += "] = derivExpression;
}
stringstream compute;
for (int i = 0; i < (int) params->getBuffers().size(); i++) {
const OpenCLNonbondedUtilities::ParameterInfo& buffer = params->getBuffers()[i];
......@@ -907,6 +939,12 @@ void OpenCLCalcCustomAngleForceKernel::initialize(const System& system, const Cu
variables[name] = value;
}
}
for (int i = 0; i < force.getNumEnergyParameterDerivatives(); i++) {
string paramName = force.getEnergyParameterDerivativeName(i);
string derivVariable = cl.getBondedUtilities().addEnergyParameterDerivative(paramName);
Lepton::ParsedExpression derivExpression = energyExpression.differentiate(paramName).optimize();
expressions[derivVariable+" += "] = derivExpression;
}
stringstream compute;
for (int i = 0; i < (int) params->getBuffers().size(); i++) {
const OpenCLNonbondedUtilities::ParameterInfo& buffer = params->getBuffers()[i];
......@@ -1359,6 +1397,12 @@ void OpenCLCalcCustomTorsionForceKernel::initialize(const System& system, const
variables[name] = value;
}
}
for (int i = 0; i < force.getNumEnergyParameterDerivatives(); i++) {
string paramName = force.getEnergyParameterDerivativeName(i);
string derivVariable = cl.getBondedUtilities().addEnergyParameterDerivative(paramName);
Lepton::ParsedExpression derivExpression = energyExpression.differentiate(paramName).optimize();
expressions[derivVariable+" += "] = derivExpression;
}
stringstream compute;
for (int i = 0; i < (int) params->getBuffers().size(); i++) {
const OpenCLNonbondedUtilities::ParameterInfo& buffer = params->getBuffers()[i];
......@@ -2307,6 +2351,12 @@ void OpenCLCalcCustomNonbondedForceKernel::initialize(const System& system, cons
string value = "globals["+cl.intToString(i)+"]";
variables.push_back(makeVariable(name, prefix+value));
}
for (int i = 0; i < force.getNumEnergyParameterDerivatives(); i++) {
string paramName = force.getEnergyParameterDerivativeName(i);
string derivVariable = cl.getNonbondedUtilities().addEnergyParameterDerivative(paramName);
Lepton::ParsedExpression derivExpression = energyExpression.differentiate(paramName).optimize();
forceExpressions[derivVariable+" += interactionScale*switchValue*"] = derivExpression;
}
stringstream compute;
compute << cl.getExpressionUtilities().createExpressions(forceExpressions, variables, functionList, functionDefinitions, prefix+"temp");
map<string, string> replacements;
......@@ -2639,7 +2689,11 @@ double OpenCLCalcCustomNonbondedForceKernel::execute(ContextImpl& context, bool
cl.executeKernel(interactionGroupKernel, numGroupThreadBlocks*forceThreadBlockSize, forceThreadBlockSize);
}
mm_double4 boxSize = cl.getPeriodicBoxSizeDouble();
return longRangeCoefficient/(boxSize.x*boxSize.y*boxSize.z);
double volume = boxSize.x*boxSize.y*boxSize.z;
map<string, double>& derivs = cl.getEnergyParamDerivWorkspace();
for (int i = 0; i < longRangeCoefficientDerivs.size(); i++)
derivs[forceCopy->getEnergyParameterDerivativeName(i)] += longRangeCoefficientDerivs[i]/volume;
return longRangeCoefficient/volume;
}
void OpenCLCalcCustomNonbondedForceKernel::copyParametersToContext(ContextImpl& context, const CustomNonbondedForce& force) {
......
platforms/opencl/src/OpenCLNonbondedUtilities.cpp
View file @ d0d8fe98
......@@ -6,7 +6,7 @@
* Biological Structures at Stanford, funded under the NIH Roadmap for *
* Medical Research, grant U54 GM072970. See https://simtk.org. *
* *
* Portions copyright (c) 2009-2015 Stanford University and the Authors. *
* Portions copyright (c) 2009-2016 Stanford University and the Authors. *
* Authors: Peter Eastman *
* Contributors: *
* *
......@@ -162,6 +162,19 @@ void OpenCLNonbondedUtilities::addArgument(const ParameterInfo& parameter) {
arguments.push_back(parameter);
}
string OpenCLNonbondedUtilities::addEnergyParameterDerivative(const string& param) {
// See if the parameter has already been added.
int index;
for (index = 0; index < energyParameterDerivatives.size(); index++)
if (param == energyParameterDerivatives[index])
break;
if (index == energyParameterDerivatives.size())
energyParameterDerivatives.push_back(param);
context.addEnergyParameterDerivative(param);
return string("energyParamDeriv")+context.intToString(index);
}
void OpenCLNonbondedUtilities::requestExclusions(const vector<vector<int> >& exclusionList) {
if (anyExclusions) {
bool sameExclusions = (exclusionList.size() == atomExclusions.size());
......@@ -591,6 +604,8 @@ cl::Kernel OpenCLNonbondedUtilities::createInteractionKernel(const string& sourc
args << arguments[i].getName();
}
}
if (energyParameterDerivatives.size() > 0)
args << ", __global mixed* energyParamDerivs";
replacements["PARAMETER_ARGUMENTS"] = args.str();
stringstream loadLocal1;
for (int i = 0; i < (int) params.size(); i++) {
......@@ -641,6 +656,18 @@ cl::Kernel OpenCLNonbondedUtilities::createInteractionKernel(const string& sourc
}
}
replacements["LOAD_ATOM2_PARAMETERS"] = load2j.str();
stringstream initDerivs;
for (int i = 0; i < energyParameterDerivatives.size(); i++)
initDerivs<<"mixed energyParamDeriv"<<i<<" = 0;\n";
replacements["INIT_DERIVATIVES"] = initDerivs.str();
stringstream saveDerivs;
const vector<string>& allParamDerivNames = context.getEnergyParamDerivNames();
int numDerivs = allParamDerivNames.size();
for (int i = 0; i < energyParameterDerivatives.size(); i++)
for (int index = 0; index < numDerivs; index++)
if (allParamDerivNames[index] == energyParameterDerivatives[i])
saveDerivs<<"energyParamDerivs[get_global_id(0)*"<<numDerivs<<"+"<<i<<"] += energyParamDeriv"<<i<<";\n";
replacements["SAVE_DERIVATIVES"] = saveDerivs.str();
map<string, string> defines;
if (useCutoff)
defines["USE_CUTOFF"] = "1";
......@@ -716,5 +743,7 @@ cl::Kernel OpenCLNonbondedUtilities::createInteractionKernel(const string& sourc
for (int i = 0; i < (int) arguments.size(); i++) {
kernel.setArg<cl::Memory>(index++, arguments[i].getMemory());
}
if (energyParameterDerivatives.size() > 0)
kernel.setArg<cl::Memory>(index++, context.getEnergyParamDerivBuffer().getDeviceBuffer());
return kernel;
}
platforms/opencl/src/kernels/customNonbonded.cl
View file @ d0d8fe98
......@@ -4,15 +4,18 @@ if (!isExcluded && r2 < CUTOFF_SQUARED) {
if (!isExcluded) {
#endif
real tempForce = 0.0f;
COMPUTE_FORCE
real switchValue = 1, switchDeriv = 0;
#if USE_SWITCH
if (r > SWITCH_CUTOFF) {
real x = r-SWITCH_CUTOFF;
real switchValue = 1+x*x*x*(SWITCH_C3+x*(SWITCH_C4+x*SWITCH_C5));
real switchDeriv = x*x*(3*SWITCH_C3+x*(4*SWITCH_C4+x*5*SWITCH_C5));
tempForce = tempForce*switchValue - tempEnergy*switchDeriv;
tempEnergy *= switchValue;
switchValue = 1+x*x*x*(SWITCH_C3+x*(SWITCH_C4+x*SWITCH_C5));
switchDeriv = x*x*(3*SWITCH_C3+x*(4*SWITCH_C4+x*5*SWITCH_C5));
}
#endif
COMPUTE_FORCE
#if USE_SWITCH
tempForce = tempForce*switchValue - tempEnergy*switchDeriv;
tempEnergy *= switchValue;
#endif
dEdR += tempForce*invR;
}
platforms/opencl/src/kernels/nonbonded.cl
View file @ d0d8fe98
......@@ -35,6 +35,7 @@ __kernel void computeNonbonded(
const unsigned int tgx = get_local_id(0) & (TILE_SIZE-1);
const unsigned int tbx = get_local_id(0) - tgx;
mixed energy = 0;
INIT_DERIVATIVES
__local AtomData localData[FORCE_WORK_GROUP_SIZE];
// First loop: process tiles that contain exclusions.
......@@ -85,6 +86,7 @@ __kernel void computeNonbonded(
bool isExcluded = (atom1 >= NUM_ATOMS || atom2 >= NUM_ATOMS || !(excl & 0x1));
#endif
real tempEnergy = 0;
const real interactionScale = 0.5f;
COMPUTE_INTERACTION
energy += 0.5f*tempEnergy;
#ifdef INCLUDE_FORCES
......@@ -144,6 +146,7 @@ __kernel void computeNonbonded(
bool isExcluded = (atom1 >= NUM_ATOMS || atom2 >= NUM_ATOMS || !(excl & 0x1));
#endif
real tempEnergy = 0;
const real interactionScale = 1.0f;
COMPUTE_INTERACTION
energy += tempEnergy;
#ifdef INCLUDE_FORCES
......@@ -320,6 +323,7 @@ __kernel void computeNonbonded(
bool isExcluded = (atom1 >= NUM_ATOMS || atom2 >= NUM_ATOMS);
#endif
real tempEnergy = 0;
const real interactionScale = 1.0f;
COMPUTE_INTERACTION
energy += tempEnergy;
#ifdef INCLUDE_FORCES
......@@ -374,6 +378,7 @@ __kernel void computeNonbonded(
bool isExcluded = (atom1 >= NUM_ATOMS || atom2 >= NUM_ATOMS);
#endif
real tempEnergy = 0;
const real interactionScale = 1.0f;
COMPUTE_INTERACTION
energy += tempEnergy;
#ifdef INCLUDE_FORCES
......@@ -429,4 +434,5 @@ __kernel void computeNonbonded(
#ifdef INCLUDE_ENERGY
energyBuffer[get_global_id(0)] += energy;
#endif
SAVE_DERIVATIVES
}
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