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Commit 53539843 authored by Peter Eastman's avatar Peter Eastman
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Fixed compilation warnings under Windows

parent c553fe60
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Showing with 436 additions and 433 deletions
platforms/opencl/src/OpenCLCompact.cpp
View file @ 53539843
......@@ -42,7 +42,7 @@ OpenCLCompact::~OpenCLCompact() {
void OpenCLCompact::compactStream(OpenCLArray<cl_uint>& dOut, OpenCLArray<cl_uint>& dIn, OpenCLArray<cl_uint>& dValid, OpenCLArray<cl_uint>& numValid) {
// Figure out # elements per block
int len = dIn.getSize();
unsigned int len = dIn.getSize();
unsigned int numBlocks = context.getNumThreadBlocks();
if (numBlocks*128 > len)
numBlocks = (len+127)/128;
......
platforms/opencl/src/OpenCLContext.cpp
View file @ 53539843
......@@ -46,11 +46,11 @@ OpenCLContext::OpenCLContext(int numParticles, int deviceIndex) : time(0.0), ste
context = cl::Context(CL_DEVICE_TYPE_ALL);
vector<cl::Device> devices = context.getInfo<CL_CONTEXT_DEVICES>();
const int minThreadBlockSize = 32;
if (deviceIndex < 0 || deviceIndex >= devices.size()) {
if (deviceIndex < 0 || deviceIndex >= (int) devices.size()) {
// Try to figure out which device is the fastest.
int bestSpeed = 0;
for (int i = 0; i < devices.size(); i++) {
for (int i = 0; i < (int) devices.size(); i++) {
int maxSize = devices[i].getInfo<CL_DEVICE_MAX_WORK_ITEM_SIZES>()[0];
int speed = devices[i].getInfo<CL_DEVICE_MAX_COMPUTE_UNITS>()*devices[i].getInfo<CL_DEVICE_MAX_CLOCK_FREQUENCY>();
if (maxSize >= minThreadBlockSize && speed > bestSpeed)
......@@ -245,12 +245,12 @@ void OpenCLContext::findMoleculeGroups(const System& system) {
atomBonds[particle1].push_back(particle2);
atomBonds[particle2].push_back(particle1);
}
for (int i = 0; i < forces.size(); i++) {
for (int i = 0; i < (int) forces.size(); i++) {
for (int j = 0; j < forces[i]->getNumParticleGroups(); j++) {
vector<int> particles;
forces[i]->getParticlesInGroup(j, particles);
for (int k = 0; k < particles.size(); k++)
for (int m = 0; m < particles.size(); m++)
for (int k = 0; k < (int) particles.size(); k++)
for (int m = 0; m < (int) particles.size(); m++)
if (k != m)
atomBonds[particles[k]].push_back(particles[m]);
}
......@@ -280,7 +280,7 @@ void OpenCLContext::findMoleculeGroups(const System& system) {
system.getConstraintParameters(i, particle1, particle2, distance);
molecules[atomMolecule[particle1]].constraints.push_back(i);
}
for (int i = 0; i < forces.size(); i++)
for (int i = 0; i < (int) forces.size(); i++)
for (int j = 0; j < forces[i]->getNumParticleGroups(); j++) {
vector<int> particles;
forces[i]->getParticlesInGroup(j, particles);
......@@ -307,7 +307,7 @@ void OpenCLContext::findMoleculeGroups(const System& system) {
for (int i = 0; i < (int) mol.atoms.size() && identical; i++) {
if (mol.atoms[i] != mol2.atoms[i]-atomOffset || system.getParticleMass(mol.atoms[i]) != system.getParticleMass(mol2.atoms[i]))
identical = false;
for (int k = 0; k < forces.size(); k++)
for (int k = 0; k < (int) forces.size(); k++)
if (!forces[k]->areParticlesIdentical(mol.atoms[i], mol2.atoms[i]))
identical = false;
}
......@@ -325,10 +325,10 @@ void OpenCLContext::findMoleculeGroups(const System& system) {
// See if the force groups are identical.
for (int i = 0; i < forces.size() && identical; i++) {
for (int i = 0; i < (int) forces.size() && identical; i++) {
if (mol.groups[i].size() != mol2.groups[i].size())
identical = false;
for (int k = 0; k < mol.groups[i].size() && identical; k++)
for (int k = 0; k < (int) mol.groups[i].size() && identical; k++)
if (!forces[i]->areGroupsIdentical(mol.groups[i][k], mol2.groups[i][k]))
identical = false;
}
......
platforms/opencl/src/OpenCLContext.h
View file @ 53539843
#ifndef OPENMM_OPENCLCONTEXT_H_
#define OPENMM_OPENCLCONTEXT_H_
/* -------------------------------------------------------------------------- *
* OpenMM *
* -------------------------------------------------------------------------- *
* This is part of the OpenMM molecular simulation toolkit originating from *
* Simbios, the NIH National Center for Physics-Based Simulation of *
* Biological Structures at Stanford, funded under the NIH Roadmap for *
* Medical Research, grant U54 GM072970. See https://simtk.org. *
* *
* Portions copyright (c) 2009 Stanford University and the Authors. *
* Authors: Peter Eastman *
* Contributors: *
* *
* This program is free software: you can redistribute it and/or modify *
* it under the terms of the GNU Lesser General Public License as published *
* by the Free Software Foundation, either version 3 of the License, or *
* (at your option) any later version. *
* *
* This program is distributed in the hope that it will be useful, *
* but WITHOUT ANY WARRANTY; without even the implied warranty of *
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the *
* GNU Lesser General Public License for more details. *
* *
* You should have received a copy of the GNU Lesser General Public License *
* along with this program. If not, see <http://www.gnu.org/licenses/>. *
* -------------------------------------------------------------------------- */
#include <map>
#include <string>
#define __CL_ENABLE_EXCEPTIONS
#ifndef OPENMM_OPENCLCONTEXT_H_
#define OPENMM_OPENCLCONTEXT_H_
/* -------------------------------------------------------------------------- *
* OpenMM *
* -------------------------------------------------------------------------- *
* This is part of the OpenMM molecular simulation toolkit originating from *
* Simbios, the NIH National Center for Physics-Based Simulation of *
* Biological Structures at Stanford, funded under the NIH Roadmap for *
* Medical Research, grant U54 GM072970. See https://simtk.org. *
* *
* Portions copyright (c) 2009 Stanford University and the Authors. *
* Authors: Peter Eastman *
* Contributors: *
* *
* This program is free software: you can redistribute it and/or modify *
* it under the terms of the GNU Lesser General Public License as published *
* by the Free Software Foundation, either version 3 of the License, or *
* (at your option) any later version. *
* *
* This program is distributed in the hope that it will be useful, *
* but WITHOUT ANY WARRANTY; without even the implied warranty of *
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the *
* GNU Lesser General Public License for more details. *
* *
* You should have received a copy of the GNU Lesser General Public License *
* along with this program. If not, see <http://www.gnu.org/licenses/>. *
* -------------------------------------------------------------------------- */
#include <map>
#include <string>
#define __CL_ENABLE_EXCEPTIONS
#ifdef _MSC_VER
// Prevent Windows from defining macros that interfere with other code.
#define NOMINMAX
#endif
#include <cl.hpp>
namespace OpenMM {
template <class T>
class OpenCLArray;
class OpenCLForceInfo;
class OpenCLIntegrationUtilities;
class OpenCLNonbondedUtilities;
class System;
/**
* We can't use predefined vector types like cl_float4, since different OpenCL implementations currently define
* them in incompatible ways. Hopefully that will be fixed in the future. In the mean time, we define our own
* types to represent them on the host.
*/
struct mm_float2 {
cl_float x, y;
mm_float2() {
}
mm_float2(cl_float x, cl_float y) : x(x), y(y) {
}
};
struct mm_float4 {
cl_float x, y, z, w;
mm_float4() {
}
mm_float4(cl_float x, cl_float y, cl_float z, cl_float w) : x(x), y(y), z(z), w(w) {
}
};
struct mm_float8 {
cl_float s0, s1, s2, s3, s4, s5, s6, s7;
mm_float8() {
}
mm_float8(cl_float s0, cl_float s1, cl_float s2, cl_float s3, cl_float s4, cl_float s5, cl_float s6, cl_float s7) :
s0(s0), s1(s1), s2(s2), s3(s3), s4(s4), s5(s5), s6(s6), s7(s7) {
}
};
struct mm_int2 {
cl_int x, y;
mm_int2() {
}
mm_int2(cl_int x, cl_int y) : x(x), y(y) {
}
};
struct mm_int4 {
cl_int x, y, z, w;
mm_int4() {
}
mm_int4(cl_int x, cl_int y, cl_int z, cl_int w) : x(x), y(y), z(z), w(w) {
}
};
struct mm_int8 {
cl_int s0, s1, s2, s3, s4, s5, s6, s7;
mm_int8() {
}
mm_int8(cl_int s0, cl_int s1, cl_int s2, cl_int s3, cl_int s4, cl_int s5, cl_int s6, cl_int s7) :
s0(s0), s1(s1), s2(s2), s3(s3), s4(s4), s5(s5), s6(s6), s7(s7) {
}
};
/**
* This class contains the information associated with a Context by the OpenCL Platform.
*/
class OpenCLContext {
public:
static const int ThreadBlockSize = 64;
static const int TileSize = 32;
OpenCLContext(int numParticles, int deviceIndex);
~OpenCLContext();
/**
* This is called to initialize internal data structures after all Forces in the system
* have been initialized.
*/
void initialize(const System& system);
/**
* Add an OpenCLForce to this context.
*/
void addForce(OpenCLForceInfo* force);
/**
* Get the cl::Context associated with this object.
*/
cl::Context& getContext() {
return context;
}
/**
* Get the cl::Device associated with this object.
*/
cl::Device& getDevice() {
return device;
}
/**
* Get the index of the cl::Device associated with this object.
*/
int getDeviceIndex() {
return deviceIndex;
}
/**
* Get the cl::CommandQueue associated with this object.
*/
cl::CommandQueue& getQueue() {
return queue;
}
/**
* Get the array which contains the position and charge of each atom.
*/
OpenCLArray<mm_float4>& getPosq() {
return *posq;
}
/**
* Get the array which contains the velocity and inverse mass of each atom.
*/
OpenCLArray<mm_float4>& getVelm() {
return *velm;
}
/**
* Get the array which contains the force on each atom.
*/
OpenCLArray<mm_float4>& getForce() {
return *force;
}
/**
* Get the array which contains the buffers in which forces are computed.
*/
OpenCLArray<mm_float4>& getForceBuffers() {
return *forceBuffers;
}
/**
* Get the array which contains the buffer in which energy is computed.
*/
OpenCLArray<cl_float>& getEnergyBuffer() {
return *energyBuffer;
}
/**
* Get the array which contains the index of each atom.
*/
OpenCLArray<cl_int>& getAtomIndex() {
return *atomIndex;
}
/**
* Get the number of cells by which the positions are offset.
*/
std::vector<mm_int4>& getPosCellOffsets() {
return posCellOffsets;
}
/**
* Load OpenCL source code from a file in the kernels directory.
*/
std::string loadSourceFromFile(const std::string& filename) const;
/**
* Load OpenCL source code from a file in the kernels directory.
*
* @param filename the file to load
* @param replacements a set of strings that should be replaced with new strings wherever they appear in the
*/
std::string loadSourceFromFile(const std::string& filename, const std::map<std::string, std::string>& replacements) const;
/**
* Create an OpenCL Program from source code.
*/
cl::Program createProgram(const std::string source);
/**
* Create an OpenCL Program from source code.
*
* @param defines a set of preprocessor definitions (name, value) to define when compiling the program
*/
cl::Program createProgram(const std::string source, const std::map<std::string, std::string>& defines);
/**
* Execute a kernel.
*
* @param kernel the kernel to execute
* @param workUnits the maximum number of work units that should be used
* @param blockSize the size of each thread block to use
*/
void executeKernel(cl::Kernel& kernel, int workUnits, int blockSize = -1);
/**
* Set all elements of an array to 0.
*/
void clearBuffer(OpenCLArray<float>& array);
/**
* Set all elements of an array to 0.
*/
void clearBuffer(OpenCLArray<mm_float4>& array);
/**
* Set all elements of an array to 0.
*
* @param buffer the Buffer to clear
* @param size the number of float elements in the buffer
*/
void clearBuffer(cl::Buffer& buffer, int size);
/**
* Given a collection of buffers packed into an array, sum them and store
* the sum in the first buffer.
*
* @param array the array containing the buffers to reduce
* @param numBuffers the number of buffers packed into the array
*/
void reduceBuffer(OpenCLArray<mm_float4>& array, int numBuffers);
/**
* Get the current simulation time.
*/
double getTime() {
return time;
}
/**
* Set the current simulation time.
*/
void setTime(double t) {
time = t;
}
/**
* Get the number of integration steps that have been taken.
*/
int getStepCount() {
return stepCount;
}
/**
* Set the number of integration steps that have been taken.
*/
void setStepCount(int steps) {
stepCount = steps;
}
/**
* Get the number of times forces or energy has been computed.
*/
int getComputeForceCount() {
return computeForceCount;
}
/**
* Set the number of times forces or energy has been computed.
*/
void setComputeForceCount(int count) {
computeForceCount = count;
}
/**
* Get the number of atoms.
*/
int getNumAtoms() const {
return numAtoms;
}
/**
* Get the number of atoms, rounded up to a multiple of TileSize. This is the actual size of
* most arrays with one element per atom.
*/
int getPaddedNumAtoms() const {
return paddedNumAtoms;
}
/**
* Get the number of blocks of TileSize atoms.
*/
int getNumAtomBlocks() const {
return numAtomBlocks;
}
/**
* Get the standard number of thread blocks to use when executing kernels.
*/
int getNumThreadBlocks() const {
return numThreadBlocks;
}
/**
* Get the number of force buffers.
*/
int getNumForceBuffers() const {
return numForceBuffers;
}
/**
* Get the SIMD width of the device being used.
*/
int getSIMDWidth() const {
return simdWidth;
}
/**
* Get the OpenCLIntegrationUtilities for this context.
*/
OpenCLIntegrationUtilities& getIntegrationUtilities() {
return *integration;
}
/**
* Get the OpenCLNonbondedUtilities for this context.
*/
OpenCLNonbondedUtilities& getNonbondedUtilities() {
return *nonbonded;
}
/**
* Reorder the internal arrays of atoms to try to keep spatially contiguous atoms close
* together in the arrays.
*/
void reorderAtoms();
private:
struct Molecule;
struct MoleculeGroup;
void findMoleculeGroups(const System& system);
static void tagAtomsInMolecule(int atom, int molecule, std::vector<int>& atomMolecule, std::vector<std::vector<int> >& atomBonds);
double time;
int deviceIndex;
int stepCount;
int computeForceCount;
int numAtoms;
int paddedNumAtoms;
int numAtomBlocks;
int numThreadBlocks;
int numForceBuffers;
int simdWidth;
std::string compilationOptions;
cl::Context context;
cl::Device device;
cl::CommandQueue queue;
cl::Program utilities;
cl::Kernel clearBufferKernel;
cl::Kernel reduceFloat4Kernel;
std::vector<OpenCLForceInfo*> forces;
std::vector<MoleculeGroup> moleculeGroups;
std::vector<mm_int4> posCellOffsets;
OpenCLArray<mm_float4>* posq;
OpenCLArray<mm_float4>* velm;
OpenCLArray<mm_float4>* force;
OpenCLArray<mm_float4>* forceBuffers;
OpenCLArray<cl_float>* energyBuffer;
OpenCLArray<cl_int>* atomIndex;
OpenCLIntegrationUtilities* integration;
OpenCLNonbondedUtilities* nonbonded;
};
struct OpenCLContext::MoleculeGroup {
std::vector<int> atoms;
std::vector<int> instances;
};
} // namespace OpenMM
#endif /*OPENMM_OPENCLCONTEXT_H_*/
#endif
#include <cl.hpp>
namespace OpenMM {
template <class T>
class OpenCLArray;
class OpenCLForceInfo;
class OpenCLIntegrationUtilities;
class OpenCLNonbondedUtilities;
class System;
/**
* We can't use predefined vector types like cl_float4, since different OpenCL implementations currently define
* them in incompatible ways. Hopefully that will be fixed in the future. In the mean time, we define our own
* types to represent them on the host.
*/
struct mm_float2 {
cl_float x, y;
mm_float2() {
}
mm_float2(cl_float x, cl_float y) : x(x), y(y) {
}
};
struct mm_float4 {
cl_float x, y, z, w;
mm_float4() {
}
mm_float4(cl_float x, cl_float y, cl_float z, cl_float w) : x(x), y(y), z(z), w(w) {
}
};
struct mm_float8 {
cl_float s0, s1, s2, s3, s4, s5, s6, s7;
mm_float8() {
}
mm_float8(cl_float s0, cl_float s1, cl_float s2, cl_float s3, cl_float s4, cl_float s5, cl_float s6, cl_float s7) :
s0(s0), s1(s1), s2(s2), s3(s3), s4(s4), s5(s5), s6(s6), s7(s7) {
}
};
struct mm_int2 {
cl_int x, y;
mm_int2() {
}
mm_int2(cl_int x, cl_int y) : x(x), y(y) {
}
};
struct mm_int4 {
cl_int x, y, z, w;
mm_int4() {
}
mm_int4(cl_int x, cl_int y, cl_int z, cl_int w) : x(x), y(y), z(z), w(w) {
}
};
struct mm_int8 {
cl_int s0, s1, s2, s3, s4, s5, s6, s7;
mm_int8() {
}
mm_int8(cl_int s0, cl_int s1, cl_int s2, cl_int s3, cl_int s4, cl_int s5, cl_int s6, cl_int s7) :
s0(s0), s1(s1), s2(s2), s3(s3), s4(s4), s5(s5), s6(s6), s7(s7) {
}
};
/**
* This class contains the information associated with a Context by the OpenCL Platform.
*/
class OpenCLContext {
public:
static const int ThreadBlockSize = 64;
static const int TileSize = 32;
OpenCLContext(int numParticles, int deviceIndex);
~OpenCLContext();
/**
* This is called to initialize internal data structures after all Forces in the system
* have been initialized.
*/
void initialize(const System& system);
/**
* Add an OpenCLForce to this context.
*/
void addForce(OpenCLForceInfo* force);
/**
* Get the cl::Context associated with this object.
*/
cl::Context& getContext() {
return context;
}
/**
* Get the cl::Device associated with this object.
*/
cl::Device& getDevice() {
return device;
}
/**
* Get the index of the cl::Device associated with this object.
*/
int getDeviceIndex() {
return deviceIndex;
}
/**
* Get the cl::CommandQueue associated with this object.
*/
cl::CommandQueue& getQueue() {
return queue;
}
/**
* Get the array which contains the position and charge of each atom.
*/
OpenCLArray<mm_float4>& getPosq() {
return *posq;
}
/**
* Get the array which contains the velocity and inverse mass of each atom.
*/
OpenCLArray<mm_float4>& getVelm() {
return *velm;
}
/**
* Get the array which contains the force on each atom.
*/
OpenCLArray<mm_float4>& getForce() {
return *force;
}
/**
* Get the array which contains the buffers in which forces are computed.
*/
OpenCLArray<mm_float4>& getForceBuffers() {
return *forceBuffers;
}
/**
* Get the array which contains the buffer in which energy is computed.
*/
OpenCLArray<cl_float>& getEnergyBuffer() {
return *energyBuffer;
}
/**
* Get the array which contains the index of each atom.
*/
OpenCLArray<cl_int>& getAtomIndex() {
return *atomIndex;
}
/**
* Get the number of cells by which the positions are offset.
*/
std::vector<mm_int4>& getPosCellOffsets() {
return posCellOffsets;
}
/**
* Load OpenCL source code from a file in the kernels directory.
*/
std::string loadSourceFromFile(const std::string& filename) const;
/**
* Load OpenCL source code from a file in the kernels directory.
*
* @param filename the file to load
* @param replacements a set of strings that should be replaced with new strings wherever they appear in the
*/
std::string loadSourceFromFile(const std::string& filename, const std::map<std::string, std::string>& replacements) const;
/**
* Create an OpenCL Program from source code.
*/
cl::Program createProgram(const std::string source);
/**
* Create an OpenCL Program from source code.
*
* @param defines a set of preprocessor definitions (name, value) to define when compiling the program
*/
cl::Program createProgram(const std::string source, const std::map<std::string, std::string>& defines);
/**
* Execute a kernel.
*
* @param kernel the kernel to execute
* @param workUnits the maximum number of work units that should be used
* @param blockSize the size of each thread block to use
*/
void executeKernel(cl::Kernel& kernel, int workUnits, int blockSize = -1);
/**
* Set all elements of an array to 0.
*/
void clearBuffer(OpenCLArray<float>& array);
/**
* Set all elements of an array to 0.
*/
void clearBuffer(OpenCLArray<mm_float4>& array);
/**
* Set all elements of an array to 0.
*
* @param buffer the Buffer to clear
* @param size the number of float elements in the buffer
*/
void clearBuffer(cl::Buffer& buffer, int size);
/**
* Given a collection of buffers packed into an array, sum them and store
* the sum in the first buffer.
*
* @param array the array containing the buffers to reduce
* @param numBuffers the number of buffers packed into the array
*/
void reduceBuffer(OpenCLArray<mm_float4>& array, int numBuffers);
/**
* Get the current simulation time.
*/
double getTime() {
return time;
}
/**
* Set the current simulation time.
*/
void setTime(double t) {
time = t;
}
/**
* Get the number of integration steps that have been taken.
*/
int getStepCount() {
return stepCount;
}
/**
* Set the number of integration steps that have been taken.
*/
void setStepCount(int steps) {
stepCount = steps;
}
/**
* Get the number of times forces or energy has been computed.
*/
int getComputeForceCount() {
return computeForceCount;
}
/**
* Set the number of times forces or energy has been computed.
*/
void setComputeForceCount(int count) {
computeForceCount = count;
}
/**
* Get the number of atoms.
*/
int getNumAtoms() const {
return numAtoms;
}
/**
* Get the number of atoms, rounded up to a multiple of TileSize. This is the actual size of
* most arrays with one element per atom.
*/
int getPaddedNumAtoms() const {
return paddedNumAtoms;
}
/**
* Get the number of blocks of TileSize atoms.
*/
int getNumAtomBlocks() const {
return numAtomBlocks;
}
/**
* Get the standard number of thread blocks to use when executing kernels.
*/
int getNumThreadBlocks() const {
return numThreadBlocks;
}
/**
* Get the number of force buffers.
*/
int getNumForceBuffers() const {
return numForceBuffers;
}
/**
* Get the SIMD width of the device being used.
*/
int getSIMDWidth() const {
return simdWidth;
}
/**
* Get the OpenCLIntegrationUtilities for this context.
*/
OpenCLIntegrationUtilities& getIntegrationUtilities() {
return *integration;
}
/**
* Get the OpenCLNonbondedUtilities for this context.
*/
OpenCLNonbondedUtilities& getNonbondedUtilities() {
return *nonbonded;
}
/**
* Reorder the internal arrays of atoms to try to keep spatially contiguous atoms close
* together in the arrays.
*/
void reorderAtoms();
private:
struct Molecule;
struct MoleculeGroup;
void findMoleculeGroups(const System& system);
static void tagAtomsInMolecule(int atom, int molecule, std::vector<int>& atomMolecule, std::vector<std::vector<int> >& atomBonds);
double time;
int deviceIndex;
int stepCount;
int computeForceCount;
int numAtoms;
int paddedNumAtoms;
int numAtomBlocks;
int numThreadBlocks;
int numForceBuffers;
int simdWidth;
std::string compilationOptions;
cl::Context context;
cl::Device device;
cl::CommandQueue queue;
cl::Program utilities;
cl::Kernel clearBufferKernel;
cl::Kernel reduceFloat4Kernel;
std::vector<OpenCLForceInfo*> forces;
std::vector<MoleculeGroup> moleculeGroups;
std::vector<mm_int4> posCellOffsets;
OpenCLArray<mm_float4>* posq;
OpenCLArray<mm_float4>* velm;
OpenCLArray<mm_float4>* force;
OpenCLArray<mm_float4>* forceBuffers;
OpenCLArray<cl_float>* energyBuffer;
OpenCLArray<cl_int>* atomIndex;
OpenCLIntegrationUtilities* integration;
OpenCLNonbondedUtilities* nonbonded;
};
struct OpenCLContext::MoleculeGroup {
std::vector<int> atoms;
std::vector<int> instances;
};
} // namespace OpenMM
#endif /*OPENMM_OPENCLCONTEXT_H_*/
platforms/opencl/src/OpenCLExpressionUtilities.cpp
View file @ 53539843
......@@ -260,7 +260,7 @@ void OpenCLExpressionUtilities::processExpression(stringstream& out, const Expre
bool done = false;
while (!done) {
done = true;
for (int i = 0; i < exponents.size(); i++) {
for (int i = 0; i < (int) exponents.size(); i++) {
if (exponents[i]%2 == 1) {
if (!hasAssigned[i])
out << names[i] << " = multiplier;\n";
......@@ -313,7 +313,10 @@ void OpenCLExpressionUtilities::findRelatedTabulatedFunctions(const ExpressionTr
void OpenCLExpressionUtilities::findRelatedPowers(const ExpressionTreeNode& node, const ExpressionTreeNode& searchNode, map<int, const ExpressionTreeNode*>& powers) {
if (searchNode.getOperation().getId() == Operation::POWER_CONSTANT && node.getChildren()[0] == searchNode.getChildren()[0]) {
int power = dynamic_cast<const Operation::PowerConstant*>(&searchNode.getOperation())->getValue();
double realPower = dynamic_cast<const Operation::PowerConstant*>(&searchNode.getOperation())->getValue();
int power = (int) realPower;
if (power != realPower)
return; // We are only interested in integer powers.
if (powers.find(power) != powers.end())
return; // This power is already in the map.
if (powers.begin()->first*power < 0)
......
platforms/opencl/src/OpenCLIntegrationUtilities.cpp
View file @ 53539843
......@@ -103,8 +103,8 @@ OpenCLIntegrationUtilities::OpenCLIntegrationUtilities(OpenCLContext& context, c
vector<map<int, float> > settleConstraints(system.getNumParticles());
for (int i = 0; i < (int)atom1.size(); i++) {
if (constraintCount[atom1[i]] == 2 && constraintCount[atom2[i]] == 2) {
settleConstraints[atom1[i]][atom2[i]] = distance[i];
settleConstraints[atom2[i]][atom1[i]] = distance[i];
settleConstraints[atom1[i]][atom2[i]] = (float) distance[i];
settleConstraints[atom2[i]][atom1[i]] = (float) distance[i];
}
}
......@@ -232,7 +232,7 @@ OpenCLIntegrationUtilities::OpenCLIntegrationUtilities(OpenCLContext& context, c
if (!cluster.valid)
continue;
atoms.push_back(mm_int4(cluster.centralID, cluster.peripheralID[0], (cluster.size > 1 ? cluster.peripheralID[1] : -1), (cluster.size > 2 ? cluster.peripheralID[2] : -1)));
params.push_back(mm_float4(cluster.centralInvMass, 0.5f/(cluster.centralInvMass+cluster.peripheralInvMass), cluster.distance*cluster.distance, cluster.peripheralInvMass));
params.push_back(mm_float4((cl_float) cluster.centralInvMass, (cl_float) (0.5/(cluster.centralInvMass+cluster.peripheralInvMass)), (cl_float) (cluster.distance*cluster.distance), (cl_float) cluster.peripheralInvMass));
isShakeAtom[cluster.centralID] = true;
isShakeAtom[cluster.peripheralID[0]] = true;
if (cluster.size > 1)
......@@ -270,7 +270,7 @@ OpenCLIntegrationUtilities::~OpenCLIntegrationUtilities() {
void OpenCLIntegrationUtilities::applyConstraints(double tol) {
if (settleAtoms != NULL) {
settleKernel.setArg<cl_int>(0, settleAtoms->getSize());
settleKernel.setArg<cl_float>(1, tol);
settleKernel.setArg<cl_float>(1, (cl_float) tol);
settleKernel.setArg<cl::Buffer>(2, context.getPosq().getDeviceBuffer());
settleKernel.setArg<cl::Buffer>(3, posDelta->getDeviceBuffer());
settleKernel.setArg<cl::Buffer>(4, posDelta->getDeviceBuffer());
......@@ -281,7 +281,7 @@ void OpenCLIntegrationUtilities::applyConstraints(double tol) {
}
if (shakeAtoms != NULL) {
shakeKernel.setArg<cl_int>(0, shakeAtoms->getSize());
shakeKernel.setArg<cl_float>(1, tol);
shakeKernel.setArg<cl_float>(1, (cl_float) tol);
shakeKernel.setArg<cl::Buffer>(2, context.getPosq().getDeviceBuffer());
shakeKernel.setArg<cl::Buffer>(3, posDelta->getDeviceBuffer());
shakeKernel.setArg<cl::Buffer>(4, posDelta->getDeviceBuffer());
......
platforms/opencl/src/OpenCLKernels.cpp
View file @ 53539843
......@@ -120,12 +120,12 @@ void OpenCLUpdateStateDataKernel::setPositions(ContextImpl& context, const std::
for (int i = 0; i < numParticles; ++i) {
mm_float4& pos = posq[i];
const Vec3& p = positions[order[i]];
pos.x = p[0];
pos.y = p[1];
pos.z = p[2];
pos.x = (cl_float) p[0];
pos.y = (cl_float) p[1];
pos.z = (cl_float) p[2];
}
posq.upload();
for (int i = 0; i < cl.getPosCellOffsets().size(); i++)
for (int i = 0; i < (int) cl.getPosCellOffsets().size(); i++)
cl.getPosCellOffsets()[i] = mm_int4(0, 0, 0, 0);
}
......@@ -148,9 +148,9 @@ void OpenCLUpdateStateDataKernel::setVelocities(ContextImpl& context, const std:
for (int i = 0; i < numParticles; ++i) {
mm_float4& vel = velm[i];
const Vec3& p = velocities[order[i]];
vel.x = p[0];
vel.y = p[1];
vel.z = p[2];
vel.x = (cl_float) p[0];
vel.y = (cl_float) p[1];
vel.z = (cl_float) p[2];
}
velm.upload();
}
......@@ -219,7 +219,7 @@ void OpenCLCalcHarmonicBondForceKernel::initialize(const System& system, const H
params->upload(paramVector);
indices->upload(indicesVector);
int maxBuffers = 1;
for (int i = 0; i < forceBufferCounter.size(); i++)
for (int i = 0; i < (int) forceBufferCounter.size(); i++)
maxBuffers = max(maxBuffers, forceBufferCounter[i]);
cl.addForce(new OpenCLBondForceInfo(maxBuffers, force));
cl::Program program = cl.createProgram(cl.loadSourceFromFile("harmonicBondForce.cl"));
......@@ -304,14 +304,14 @@ void OpenCLCalcCustomBondForceKernel::initialize(const System& system, const Cus
vector<double> parameters;
force.getBondParameters(i, particle1, particle2, parameters);
paramVector[i].resize(parameters.size());
for (int j = 0; j < parameters.size(); j++)
for (int j = 0; j < (int) parameters.size(); j++)
paramVector[i][j] = (cl_float) parameters[j];
indicesVector[i] = mm_int4(particle1, particle2, forceBufferCounter[particle1]++, forceBufferCounter[particle2]++);
}
params->setParameterValues(paramVector);
indices->upload(indicesVector);
int maxBuffers = 1;
for (int i = 0; i < forceBufferCounter.size(); i++)
for (int i = 0; i < (int) forceBufferCounter.size(); i++)
maxBuffers = max(maxBuffers, forceBufferCounter[i]);
cl.addForce(new OpenCLCustomBondForceInfo(maxBuffers, force));
......@@ -367,7 +367,7 @@ void OpenCLCalcCustomBondForceKernel::executeForces(ContextImpl& context) {
return;
if (globals != NULL) {
bool changed = false;
for (int i = 0; i < globalParamNames.size(); i++) {
for (int i = 0; i < (int) globalParamNames.size(); i++) {
cl_float value = (cl_float) context.getParameter(globalParamNames[i]);
if (value != globalParamValues[i])
changed = true;
......@@ -455,7 +455,7 @@ void OpenCLCalcHarmonicAngleForceKernel::initialize(const System& system, const
params->upload(paramVector);
indices->upload(indicesVector);
int maxBuffers = 1;
for (int i = 0; i < forceBufferCounter.size(); i++)
for (int i = 0; i < (int) forceBufferCounter.size(); i++)
maxBuffers = max(maxBuffers, forceBufferCounter[i]);
cl.addForce(new OpenCLAngleForceInfo(maxBuffers, force));
cl::Program program = cl.createProgram(cl.loadSourceFromFile("harmonicAngleForce.cl"));
......@@ -539,7 +539,7 @@ void OpenCLCalcPeriodicTorsionForceKernel::initialize(const System& system, cons
params->upload(paramVector);
indices->upload(indicesVector);
int maxBuffers = 1;
for (int i = 0; i < forceBufferCounter.size(); i++)
for (int i = 0; i < (int) forceBufferCounter.size(); i++)
maxBuffers = max(maxBuffers, forceBufferCounter[i]);
cl.addForce(new OpenCLPeriodicTorsionForceInfo(maxBuffers, force));
cl::Program program = cl.createProgram(cl.loadSourceFromFile("periodicTorsionForce.cl"));
......@@ -623,7 +623,7 @@ void OpenCLCalcRBTorsionForceKernel::initialize(const System& system, const RBTo
params->upload(paramVector);
indices->upload(indicesVector);
int maxBuffers = 1;
for (int i = 0; i < forceBufferCounter.size(); i++)
for (int i = 0; i < (int) forceBufferCounter.size(); i++)
maxBuffers = max(maxBuffers, forceBufferCounter[i]);
cl.addForce(new OpenCLRBTorsionForceInfo(maxBuffers, force));
cl::Program program = cl.createProgram(cl.loadSourceFromFile("rbTorsionForce.cl"));
......@@ -809,7 +809,7 @@ void OpenCLCalcNonbondedForceKernel::initialize(const System& system, const Nonb
}
exceptionParams->upload(exceptionParamsVector);
exceptionIndices->upload(exceptionIndicesVector);
for (int i = 0; i < forceBufferCounter.size(); i++)
for (int i = 0; i < (int) forceBufferCounter.size(); i++)
maxBuffers = max(maxBuffers, forceBufferCounter[i]);
}
cl.addForce(new OpenCLNonbondedForceInfo(maxBuffers, force));
......@@ -829,7 +829,7 @@ void OpenCLCalcNonbondedForceKernel::executeForces(ContextImpl& context) {
int numExceptions = exceptionIndices->getSize();
exceptionsKernel.setArg<cl_int>(0, cl.getPaddedNumAtoms());
exceptionsKernel.setArg<cl_int>(1, numExceptions);
exceptionsKernel.setArg<cl_float>(2, cutoffSquared);
exceptionsKernel.setArg<cl_float>(2, (cl_float) cutoffSquared);
exceptionsKernel.setArg<mm_float4>(3, cl.getNonbondedUtilities().getPeriodicBoxSize());
exceptionsKernel.setArg<cl::Buffer>(4, cl.getForceBuffers().getDeviceBuffer());
exceptionsKernel.setArg<cl::Buffer>(5, cl.getEnergyBuffer().getDeviceBuffer());
......@@ -868,7 +868,7 @@ public:
vector<double> params2;
force.getParticleParameters(particle1, params1);
force.getParticleParameters(particle2, params2);
for (int i = 0; i < params1.size(); i++)
for (int i = 0; i < (int) params1.size(); i++)
if (params1[i] != params2[i])
return false;
return true;
......@@ -919,7 +919,7 @@ void OpenCLCalcCustomNonbondedForceKernel::initialize(const System& system, cons
vector<double> parameters;
force.getParticleParameters(i, parameters);
paramVector[i].resize(parameters.size());
for (int j = 0; j < parameters.size(); j++)
for (int j = 0; j < (int) parameters.size(); j++)
paramVector[i][j] = (cl_float) parameters[j];
exclusionList[i].push_back(i);
}
......@@ -1013,7 +1013,7 @@ void OpenCLCalcCustomNonbondedForceKernel::initialize(const System& system, cons
void OpenCLCalcCustomNonbondedForceKernel::executeForces(ContextImpl& context) {
if (globals != NULL) {
bool changed = false;
for (int i = 0; i < globalParamNames.size(); i++) {
for (int i = 0; i < (int) globalParamNames.size(); i++) {
cl_float value = (cl_float) context.getParameter(globalParamNames[i]);
if (value != globalParamValues[i])
changed = true;
......@@ -1187,7 +1187,7 @@ public:
vector<double> params2;
force.getParticleParameters(particle1, params1);
force.getParticleParameters(particle2, params2);
for (int i = 0; i < params1.size(); i++)
for (int i = 0; i < (int) params1.size(); i++)
if (params1[i] != params2[i])
return false;
return true;
......@@ -1260,7 +1260,7 @@ void OpenCLCalcCustomGBForceKernel::initialize(const System& system, const Custo
vector<double> parameters;
force.getParticleParameters(i, parameters);
paramVector[i].resize(parameters.size());
for (int j = 0; j < parameters.size(); j++)
for (int j = 0; j < (int) parameters.size(); j++)
paramVector[i][j] = (cl_float) parameters[j];
exclusionList[i].push_back(i);
}
......@@ -1807,7 +1807,7 @@ void OpenCLCalcCustomGBForceKernel::executeForces(ContextImpl& context) {
}
if (globals != NULL) {
bool changed = false;
for (int i = 0; i < globalParamNames.size(); i++) {
for (int i = 0; i < (int) globalParamNames.size(); i++) {
cl_float value = (cl_float) context.getParameter(globalParamNames[i]);
if (value != globalParamValues[i])
changed = true;
......@@ -1854,7 +1854,7 @@ public:
vector<double> params2;
force.getParticleParameters(particle1, temp, params1);
force.getParticleParameters(particle2, temp, params2);
for (int i = 0; i < params1.size(); i++)
for (int i = 0; i < (int) params1.size(); i++)
if (params1[i] != params2[i])
return false;
return true;
......@@ -1888,7 +1888,7 @@ void OpenCLCalcCustomExternalForceKernel::initialize(const System& system, const
vector<double> parameters;
force.getParticleParameters(i, indicesVector[i], parameters);
paramVector[i].resize(parameters.size());
for (int j = 0; j < parameters.size(); j++)
for (int j = 0; j < (int) parameters.size(); j++)
paramVector[i][j] = (cl_float) parameters[j];
}
params->setParameterValues(paramVector);
......@@ -1951,7 +1951,7 @@ void OpenCLCalcCustomExternalForceKernel::initialize(const System& system, const
void OpenCLCalcCustomExternalForceKernel::executeForces(ContextImpl& context) {
if (globals != NULL) {
bool changed = false;
for (int i = 0; i < globalParamNames.size(); i++) {
for (int i = 0; i < (int) globalParamNames.size(); i++) {
cl_float value = (cl_float) context.getParameter(globalParamNames[i]);
if (value != globalParamValues[i])
changed = true;
......@@ -2014,7 +2014,7 @@ void OpenCLIntegrateVerletStepKernel::execute(ContextImpl& context, const Verlet
}
if (dt != prevStepSize) {
vector<mm_float2> stepSizeVec(1);
stepSizeVec[0] = mm_float2(dt, dt);
stepSizeVec[0] = mm_float2((cl_float) dt, (cl_float) dt);
cl.getIntegrationUtilities().getStepSize().upload(stepSizeVec);
prevStepSize = dt;
}
......@@ -2136,17 +2136,17 @@ void OpenCLIntegrateLangevinStepKernel::execute(ContextImpl& context, const Lang
double Yv = sqrt(kT*B/C);
double Yx = tau*sqrt(kT*B/(1.0 - EM));
vector<cl_float> p(params->getSize());
p[0] = EM;
p[1] = EM;
p[2] = DOverTauC;
p[3] = TauOneMinusEM;
p[4] = TauDOverEMMinusOne;
p[5] = V;
p[6] = X;
p[7] = Yv;
p[8] = Yx;
p[9] = fix1;
p[10] = oneOverFix1;
p[0] = (cl_float) EM;
p[1] = (cl_float) EM;
p[2] = (cl_float) DOverTauC;
p[3] = (cl_float) TauOneMinusEM;
p[4] = (cl_float) TauDOverEMMinusOne;
p[5] = (cl_float) V;
p[6] = (cl_float) X;
p[7] = (cl_float) Yv;
p[8] = (cl_float) Yx;
p[9] = (cl_float) fix1;
p[10] = (cl_float) oneOverFix1;
params->upload(p);
prevTemp = temperature;
prevFriction = friction;
......@@ -2278,7 +2278,7 @@ void OpenCLIntegrateVariableVerletStepKernel::execute(ContextImpl& context, cons
float maxStepSize = (float)(maxTime-cl.getTime());
selectSizeKernel.setArg<cl_float>(1, maxStepSize);
selectSizeKernel.setArg<cl_float>(2, integrator.getErrorTolerance());
selectSizeKernel.setArg<cl_float>(2, (cl_float) integrator.getErrorTolerance());
cl.executeKernel(selectSizeKernel, blockSize, blockSize);
// Call the first integration kernel.
......
platforms/opencl/src/OpenCLNonbondedUtilities.cpp
View file @ 53539843
......@@ -79,10 +79,10 @@ void OpenCLNonbondedUtilities::addInteraction(bool usesCutoff, bool usesPeriodic
}
if (usesExclusions && atomExclusions.size() != 0) {
bool sameExclusions = (exclusionList.size() == atomExclusions.size());
for (int i = 0; i < exclusionList.size() && sameExclusions; i++) {
for (int i = 0; i < (int) exclusionList.size() && sameExclusions; i++) {
if (exclusionList[i].size() != atomExclusions[i].size())
sameExclusions = false;
for (int j = 0; j < exclusionList[i].size(); j++)
for (int j = 0; j < (int) exclusionList[i].size(); j++)
if (exclusionList[i][j] != atomExclusions[i][j])
sameExclusions = false;
}
......@@ -115,7 +115,7 @@ void OpenCLNonbondedUtilities::initialize(const System& system) {
// No exclusions were specifically requested, so just mark every atom as not interacting with itself.
atomExclusions.resize(context.getNumAtoms());
for (int i = 0; i < atomExclusions.size(); i++)
for (int i = 0; i < (int) atomExclusions.size(); i++)
atomExclusions[i].push_back(i);
}
......@@ -126,8 +126,8 @@ void OpenCLNonbondedUtilities::initialize(const System& system) {
tiles = new OpenCLArray<cl_uint>(context, numTiles, "tiles");
vector<cl_uint> tileVec(tiles->getSize());
unsigned int count = 0;
for (unsigned int y = 0; y < numAtomBlocks; y++)
for (unsigned int x = y; x < numAtomBlocks; x++)
for (unsigned int y = 0; y < (unsigned int) numAtomBlocks; y++)
for (unsigned int x = y; x < (unsigned int) numAtomBlocks; x++)
tileVec[count++] = (x << 17) | (y << 2);
// Mark which tiles have exclusions.
......@@ -242,14 +242,14 @@ void OpenCLNonbondedUtilities::initialize(const System& system) {
findBlockBoundsKernel.setArg<cl::Buffer>(4, blockBoundingBox->getDeviceBuffer());
findInteractingBlocksKernel = cl::Kernel(interactingBlocksProgram, "findBlocksWithInteractions");
findInteractingBlocksKernel.setArg<cl_int>(0, tiles->getSize());
findInteractingBlocksKernel.setArg<cl_float>(1, cutoff*cutoff);
findInteractingBlocksKernel.setArg<cl_float>(1, (cl_float) (cutoff*cutoff));
findInteractingBlocksKernel.setArg<mm_float4>(2, periodicBoxSize);
findInteractingBlocksKernel.setArg<cl::Buffer>(3, tiles->getDeviceBuffer());
findInteractingBlocksKernel.setArg<cl::Buffer>(4, blockCenter->getDeviceBuffer());
findInteractingBlocksKernel.setArg<cl::Buffer>(5, blockBoundingBox->getDeviceBuffer());
findInteractingBlocksKernel.setArg<cl::Buffer>(6, interactionFlags->getDeviceBuffer());
findInteractionsWithinBlocksKernel = cl::Kernel(interactingBlocksProgram, "findInteractionsWithinBlocks");
findInteractionsWithinBlocksKernel.setArg<cl_float>(0, cutoff*cutoff);
findInteractionsWithinBlocksKernel.setArg<cl_float>(0, (cl_float) (cutoff*cutoff));
findInteractionsWithinBlocksKernel.setArg<mm_float4>(1, periodicBoxSize);
findInteractionsWithinBlocksKernel.setArg<cl::Buffer>(2, context.getPosq().getDeviceBuffer());
findInteractionsWithinBlocksKernel.setArg<cl::Buffer>(3, interactingTiles->getDeviceBuffer());
......@@ -282,7 +282,7 @@ cl::Kernel OpenCLNonbondedUtilities::createInteractionKernel(const string& sourc
map<string, string> replacements;
replacements["COMPUTE_INTERACTION"] = source;
stringstream args;
for (int i = 0; i < params.size(); i++) {
for (int i = 0; i < (int) params.size(); i++) {
args << ", __global ";
args << params[i].getType();
args << "* global_";
......@@ -292,7 +292,7 @@ cl::Kernel OpenCLNonbondedUtilities::createInteractionKernel(const string& sourc
args << "* local_";
args << params[i].getName();
}
for (int i = 0; i < arguments.size(); i++) {
for (int i = 0; i < (int) arguments.size(); i++) {
if ((arguments[i].getBuffer().getInfo<CL_MEM_FLAGS>() & CL_MEM_READ_ONLY) == 0)
args << ", __global ";
else
......@@ -303,7 +303,7 @@ cl::Kernel OpenCLNonbondedUtilities::createInteractionKernel(const string& sourc
}
replacements["PARAMETER_ARGUMENTS"] = args.str();
stringstream loadLocal1;
for (int i = 0; i < params.size(); i++) {
for (int i = 0; i < (int) params.size(); i++) {
loadLocal1 << "local_";
loadLocal1 << params[i].getName();
loadLocal1 << "[get_local_id(0)] = ";
......@@ -312,7 +312,7 @@ cl::Kernel OpenCLNonbondedUtilities::createInteractionKernel(const string& sourc
}
replacements["LOAD_LOCAL_PARAMETERS_FROM_1"] = loadLocal1.str();
stringstream loadLocal2;
for (int i = 0; i < params.size(); i++) {
for (int i = 0; i < (int) params.size(); i++) {
loadLocal2 << "local_";
loadLocal2 << params[i].getName();
loadLocal2 << "[get_local_id(0)] = global_";
......@@ -321,7 +321,7 @@ cl::Kernel OpenCLNonbondedUtilities::createInteractionKernel(const string& sourc
}
replacements["LOAD_LOCAL_PARAMETERS_FROM_GLOBAL"] = loadLocal2.str();
stringstream load1;
for (int i = 0; i < params.size(); i++) {
for (int i = 0; i < (int) params.size(); i++) {
load1 << params[i].getType();
load1 << " ";
load1 << params[i].getName();
......@@ -331,7 +331,7 @@ cl::Kernel OpenCLNonbondedUtilities::createInteractionKernel(const string& sourc
}
replacements["LOAD_ATOM1_PARAMETERS"] = load1.str();
stringstream load2j;
for (int i = 0; i < params.size(); i++) {
for (int i = 0; i < (int) params.size(); i++) {
load2j << params[i].getType();
load2j << " ";
load2j << params[i].getName();
......
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