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Unverified Commit f7240731 authored by Anton Gorenko's avatar Anton Gorenko
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Port changes from the main repository 

CustomCPPForceImpl for writing forces in C++

    https://github.com/openmm/openmm/commit/9a0db72
    https://github.com/openmm/openmm/pull/4231

Virtual sites can depend on other virtual sites

    https://github.com/openmm/openmm/commit/71f4b3f

Use LF-Middle for LangevinIntegrator and VariableLangevinIntegrator

    https://github.com/openmm/openmm/commit/86988b9

Merged more code into common platform

    https://github.com/openmm/openmm/commit/5739788

    * Common implementation of BondedUtilities
    * Common implementation of UpdateStateDataKernel

Fixed periodic box changing from rectangular to triclinic

    https://github.com/openmm/openmm/commit/75d4f29
parent 7d7490ea
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platforms/hip/include/HipBondedUtilities.h
View file @ f7240731
......@@ -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) 2011-2018 Stanford University and the Authors. *
* Portions copyright (c) 2011-2024 Stanford University and the Authors. *
* Portions copyright (c) 2020 Advanced Micro Devices, Inc. *
* Authors: Peter Eastman, Nicholas Curtis *
* Contributors: *
......@@ -28,131 +28,20 @@
* along with this program. If not, see <http://www.gnu.org/licenses/>. *
* -------------------------------------------------------------------------- */
#include "HipArray.h"
#include "openmm/System.h"
#include "openmm/common/BondedUtilities.h"
#include <string>
#include <vector>
#include "openmm/common/windowsExportCommon.h"
namespace OpenMM {
class HipContext;
/**
* This class provides a generic mechanism for evaluating bonded interactions. You write only
* the source code needed to compute one interaction, and this class takes care of creating
* and executing a complete kernel that loops over bonds, evaluates each one, and accumulates
* the resulting forces and energies. This offers two advantages. First, it simplifies the
* task of writing a new Force. Second, it allows multiple forces to be evaluated by a single
* kernel, which reduces overhead and improves performance.
*
* A "bonded interaction" means an interaction that affects a small, fixed set of particles.
* The interaction energy may depend on the positions of only those particles, and the list of
* particles forming a "bond" may not change with time. Examples of bonded interactions
* include HarmonicBondForce, HarmonicAngleForce, and PeriodicTorsionForce.
*
* To create a bonded interaction, call addInteraction(). You pass to it a block of source
* code for evaluating the interaction. The inputs and outputs for that source code are as
* follows:
*
* <ol>
* <li>The index of the bond being evaluated will have been stored in the unsigned int variable "index".</li>
* <li>The indices of the atoms forming that bond will have been stored in the unsigned int variables "atom1",
* "atom2", ....</li>
* <li>The positions of those atoms will have been stored in the real4 variables "pos1", "pos2", ....</li>
* <li>A real variable called "energy" will exist. Your code should add the potential energy of the
* bond to that variable.</li>
* <li>Your code should define real3 variables called "force1", "force2", ... that contain the force to
* apply to each atom.</li>
* </ol>
*
* As a simple example, the following source code would be used to implement a pairwise interaction of
* the form E=r^2:
*
* <tt><pre>
* real4 delta = pos2-pos1;
* energy += delta.x*delta.x + delta.y*delta.y + delta.z*delta.z;
* real3 force1 = 2.0f*delta;
* real3 force2 = -2.0f*delta;
* </pre></tt>
*
* Interactions will often depend on parameters or other data. Call addArgument() to provide the data
* to this class. It will be passed to the interaction kernel as an argument, and you can refer to it
* from your interaction code.
* This class exists only for backward compatibility. It adds no features beyond
* the base BondedUtilities class.
*/
class OPENMM_EXPORT_COMMON HipBondedUtilities : public BondedUtilities {
public:
HipBondedUtilities(HipContext& context);
/**
* Add a bonded interaction.
*
* @param atoms this should have one entry for each bond, and that entry should contain the list
* of atoms involved in the bond. Every entry must have the same number of atoms.
* @param source the code to evaluate the interaction
* @param group the force group in which the interaction should be calculated
*/
void addInteraction(const std::vector<std::vector<int> >& atoms, const std::string& source, int group);
/**
* Add an argument that should be passed to the interaction kernel.
*
* @param data the device memory containing the data to pass
* @param type the data type contained in the memory (e.g. "float4")
* @return the name that will be used for the argument. Any code you pass to addInteraction() should
* refer to it by this name.
*/
std::string addArgument(hipDeviceptr_t data, const std::string& type);
/**
* Add an argument that should be passed to the interaction kernel.
*
* @param data the array containing the data to pass
* @param type the data type contained in the memory (e.g. "float4")
* @return the name that will be used for the argument. Any code you pass to addInteraction() should
* refer to it by this name.
*/
std::string addArgument(ArrayInterface& 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 Hip 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.
*
* @param source the code to include
*/
void addPrefixCode(const std::string& source);
/**
* Initialize this object in preparation for a simulation.
*/
void initialize(const System& system);
/**
* Compute the bonded interactions.
*
* @param groups a set of bit flags for which force groups to include
*/
void computeInteractions(int groups);
private:
std::string createForceSource(int forceIndex, int numBonds, int numAtoms, int group, const std::string& computeForce);
HipContext& context;
hipFunction_t kernel;
std::vector<std::vector<std::vector<int> > > forceAtoms;
std::vector<std::vector<int> > indexWidth;
std::vector<std::string> forceSource;
std::vector<int> forceGroup;
std::vector<hipDeviceptr_t> arguments;
std::vector<std::string> argTypes;
std::vector<std::vector<HipArray> > atomIndices;
std::vector<std::string> prefixCode;
std::vector<std::string> energyParameterDerivatives;
std::vector<void*> kernelArgs;
int numForceBuffers, maxBonds, allGroups;
bool hasInitializedKernels, hasInteractions;
HipBondedUtilities(ComputeContext& context) : BondedUtilities(context) {
}
};
} // namespace OpenMM
......
platforms/hip/include/HipContext.h
View file @ f7240731
......@@ -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) 2009-2019 Stanford University and the Authors. *
* Portions copyright (c) 2009-2024 Stanford University and the Authors. *
* Portions copyright (c) 2020-2023 Advanced Micro Devices, Inc. *
* Authors: Peter Eastman, Nicholas Curtis *
* Contributors: *
......@@ -151,6 +151,12 @@ public:
int getContextIndex() const {
return contextIndex;
}
/**
* Get a list of all contexts being used for the current simulation.
* This is relevant when a simulation is parallelized across multiple devices. In that case,
* one ComputeContext is created for each device.
*/
std::vector<ComputeContext*> getAllContexts();
/**
* Get the stream currently being used for execution.
*/
......
platforms/hip/include/HipKernels.h
View file @ f7240731
......@@ -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) 2008-2022 Stanford University and the Authors. *
* Portions copyright (c) 2008-2024 Stanford University and the Authors. *
* Portions copyright (c) 2020-2022 Advanced Micro Devices, Inc. *
* Authors: Peter Eastman, Nicholas Curtis *
* Contributors: *
......@@ -83,121 +83,6 @@ private:
HipContext& cu;
};
/**
* This kernel provides methods for setting and retrieving various state data: time, positions,
* velocities, and forces.
*/
class HipUpdateStateDataKernel : public UpdateStateDataKernel {
public:
HipUpdateStateDataKernel(std::string name, const Platform& platform, HipContext& cu) : UpdateStateDataKernel(name, platform), cu(cu) {
}
/**
* Initialize the kernel.
*
* @param system the System this kernel will be applied to
*/
void initialize(const System& system);
/**
* Get the current time (in picoseconds).
*
* @param context the context in which to execute this kernel
*/
double getTime(const ContextImpl& context) const;
/**
* Set the current time (in picoseconds).
*
* @param context the context in which to execute this kernel
*/
void setTime(ContextImpl& context, double time);
/**
* Get the current step count
*
* @param context the context in which to execute this kernel
*/
long long getStepCount(const ContextImpl& context) const;
/**
* Set the current step count
*
* @param context the context in which to execute this kernel
*/
void setStepCount(const ContextImpl& context, long long count);
/**
* Get the positions of all particles.
*
* @param positions on exit, this contains the particle positions
*/
void getPositions(ContextImpl& context, std::vector<Vec3>& positions);
/**
* Set the positions of all particles.
*
* @param positions a vector containg the particle positions
*/
void setPositions(ContextImpl& context, const std::vector<Vec3>& positions);
/**
* Get the velocities of all particles.
*
* @param velocities on exit, this contains the particle velocities
*/
void getVelocities(ContextImpl& context, std::vector<Vec3>& velocities);
/**
* Set the velocities of all particles.
*
* @param velocities a vector containg the particle velocities
*/
void setVelocities(ContextImpl& context, const std::vector<Vec3>& velocities);
/**
* Compute velocities, shifted in time to account for a leapfrog integrator. The shift
* is based on the most recently computed forces.
*
* @param context the context in which to execute this kernel
* @param timeShift the amount by which to shift the velocities in time
* @param velocities the shifted velocities are returned in this
*/
void computeShiftedVelocities(ContextImpl& context, double timeShift, std::vector<Vec3>& velocities);
/**
* Get the current forces on all particles.
*
* @param forces on exit, this contains the forces
*/
void getForces(ContextImpl& context, std::vector<Vec3>& forces);
/**
* Get the current derivatives of the energy with respect to context parameters.
*
* @param derivs on exit, this contains the derivatives
*/
void getEnergyParameterDerivatives(ContextImpl& context, std::map<std::string, double>& derivs);
/**
* Get the current periodic box vectors.
*
* @param a on exit, this contains the vector defining the first edge of the periodic box
* @param b on exit, this contains the vector defining the second edge of the periodic box
* @param c on exit, this contains the vector defining the third edge of the periodic box
*/
void getPeriodicBoxVectors(ContextImpl& context, Vec3& a, Vec3& b, Vec3& c) const;
/**
* Set the current periodic box vectors.
*
* @param a the vector defining the first edge of the periodic box
* @param b the vector defining the second edge of the periodic box
* @param c the vector defining the third edge of the periodic box
*/
void setPeriodicBoxVectors(ContextImpl& context, const Vec3& a, const Vec3& b, const Vec3& c);
/**
* Create a checkpoint recording the current state of the Context.
*
* @param stream an output stream the checkpoint data should be written to
*/
void createCheckpoint(ContextImpl& context, std::ostream& stream);
/**
* Load a checkpoint that was written by createCheckpoint().
*
* @param stream an input stream the checkpoint data should be read from
*/
void loadCheckpoint(ContextImpl& context, std::istream& stream);
private:
HipContext& cu;
};
/**
* This kernel is invoked by NonbondedForce to calculate the forces acting on the system.
*/
......
platforms/hip/src/HipBondedUtilities.cpp deleted 100644 → 0
View file @ 7d7490ea
/* -------------------------------------------------------------------------- *
* 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) 2011-2019 Stanford University and the Authors. *
* Portions copyright (c) 2020 Advanced Micro Devices, Inc. *
* Authors: Peter Eastman, Nicholas Curtis *
* 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 "HipBondedUtilities.h"
#include "HipContext.h"
#include "HipExpressionUtilities.h"
#include "HipKernelSources.h"
#include "openmm/OpenMMException.h"
#include "HipNonbondedUtilities.h"
#include <iostream>
using namespace OpenMM;
using namespace std;
HipBondedUtilities::HipBondedUtilities(HipContext& context) : context(context), numForceBuffers(0), maxBonds(0), allGroups(0), hasInitializedKernels(false) {
}
void HipBondedUtilities::addInteraction(const vector<vector<int> >& atoms, const string& source, int group) {
if (atoms.size() > 0) {
forceAtoms.push_back(atoms);
forceSource.push_back(source);
forceGroup.push_back(group);
allGroups |= 1<<group;
}
}
string HipBondedUtilities::addArgument(hipDeviceptr_t data, const string& type) {
arguments.push_back(data);
argTypes.push_back(type);
return "customArg"+context.intToString(arguments.size());
}
string HipBondedUtilities::addArgument(ArrayInterface& data, const string& type) {
return addArgument(context.unwrap(data).getDevicePointer(), type);
}
string HipBondedUtilities::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 HipBondedUtilities::addPrefixCode(const string& source) {
for (int i = 0; i < (int) prefixCode.size(); i++)
if (prefixCode[i] == source)
return;
prefixCode.push_back(source);
}
void HipBondedUtilities::initialize(const System& system) {
int numForces = forceAtoms.size();
hasInteractions = (numForces > 0);
if (!hasInteractions)
return;
// Build the lists of atom indices.
atomIndices.resize(numForces);
for (int i = 0; i < numForces; i++) {
int numBonds = forceAtoms[i].size();
int numAtoms = forceAtoms[i][0].size();
int numArrays = (numAtoms+3)/4;
int startAtom = 0;
atomIndices[i].resize(numArrays);
for (int j = 0; j < numArrays; j++) {
int width = min(numAtoms-startAtom, 4);
int paddedWidth = (width == 3 ? 4 : width);
vector<unsigned int> indexVec(paddedWidth*numBonds);
for (int bond = 0; bond < numBonds; bond++) {
for (int atom = 0; atom < width; atom++)
indexVec[bond*paddedWidth+atom] = forceAtoms[i][bond][startAtom+atom];
}
atomIndices[i][j].initialize(context, numBonds, 4*paddedWidth, "bondedIndices");
atomIndices[i][j].upload(&indexVec[0]);
startAtom += width;
}
}
// Create the kernel.
stringstream s;
s<<HipKernelSources::vectorOps;
for (int i = 0; i < (int) prefixCode.size(); i++)
s<<prefixCode[i];
s<<"extern \"C\" __global__ void computeBondedForces(unsigned long long* __restrict__ forceBuffer, mixed* __restrict__ energyBuffer, const real4* __restrict__ posq, int groups, real4 periodicBoxSize, real4 invPeriodicBoxSize, real4 periodicBoxVecX, real4 periodicBoxVecY, real4 periodicBoxVecZ";
for (int force = 0; force < numForces; force++) {
for (int i = 0; i < (int) atomIndices[force].size(); i++) {
int indexWidth = atomIndices[force][i].getElementSize()/4;
string indexType = "uint"+context.intToString(indexWidth);
s<<", const "<<indexType<<"* __restrict__ atomIndices"<<force<<"_"<<i;
}
}
for (int i = 0; i < (int) arguments.size(); i++)
s<<", "<<argTypes[i]<<"* customArg"<<(i+1);
if (energyParameterDerivatives.size() > 0)
s<<", mixed* __restrict__ energyParamDerivs";
s<<") {\n";
s<<"mixed energy = 0;\n";
for (int i = 0; i < energyParameterDerivatives.size(); i++)
s<<"mixed energyParamDeriv"<<i<<" = 0;\n";
for (int force = 0; force < numForces; force++)
s<<createForceSource(force, forceAtoms[force].size(), forceAtoms[force][0].size(), forceGroup[force], forceSource[force]);
s<<"energyBuffer[blockIdx.x*blockDim.x+threadIdx.x] += 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[(blockIdx.x*blockDim.x+threadIdx.x)*"<<numDerivs<<"+"<<index<<"] += energyParamDeriv"<<i<<";\n";
s<<"}\n";
map<string, string> defines;
defines["PADDED_NUM_ATOMS"] = context.intToString(context.getPaddedNumAtoms());
hipModule_t module = context.createModule(s.str(), defines);
kernel = context.getKernel(module, "computeBondedForces");
forceAtoms.clear();
forceSource.clear();
}
string HipBondedUtilities::createForceSource(int forceIndex, int numBonds, int numAtoms, int group, const string& computeForce) {
maxBonds = max(maxBonds, numBonds);
string suffix[] = {".x", ".y", ".z", ".w"};
stringstream s;
s<<"if ((groups&"<<(1<<group)<<") != 0)\n";
s<<"for (unsigned int index = blockIdx.x*blockDim.x+threadIdx.x; index < "<<numBonds<<"; index += blockDim.x*gridDim.x) {\n";
int startAtom = 0;
for (int i = 0; i < (int) atomIndices[forceIndex].size(); i++) {
int indexWidth = atomIndices[forceIndex][i].getElementSize()/4;
string indexType = "uint"+context.intToString(indexWidth);
s<<" "<<indexType<<" atoms"<<i<<" = atomIndices"<<forceIndex<<"_"<<i<<"[index];\n";
int atomsToLoad = min(indexWidth, numAtoms-startAtom);
for (int j = 0; j < atomsToLoad; j++) {
s<<" unsigned int atom"<<(startAtom+j+1)<<" = atoms"<<i<<suffix[j]<<";\n";
s<<" real4 pos"<<(startAtom+j+1)<<" = posq[atom"<<(startAtom+j+1)<<"];\n";
}
startAtom += indexWidth;
}
s<<computeForce<<"\n";
for (int i = 0; i < numAtoms; i++) {
s<<" atomicAdd(&forceBuffer[atom"<<(i+1)<<"], static_cast<unsigned long long>((long long) (force"<<(i+1)<<".x*0x100000000)));\n";
s<<" atomicAdd(&forceBuffer[atom"<<(i+1)<<"+PADDED_NUM_ATOMS], static_cast<unsigned long long>((long long) (force"<<(i+1)<<".y*0x100000000)));\n";
s<<" atomicAdd(&forceBuffer[atom"<<(i+1)<<"+PADDED_NUM_ATOMS*2], static_cast<unsigned long long>((long long) (force"<<(i+1)<<".z*0x100000000)));\n";
s<<" __threadfence_block();\n";
}
s<<"}\n";
return s.str();
}
void HipBondedUtilities::computeInteractions(int groups) {
if ((groups&allGroups) == 0)
return;
if (!hasInitializedKernels) {
hasInitializedKernels = true;
kernelArgs.push_back(&context.getForce().getDevicePointer());
kernelArgs.push_back(&context.getEnergyBuffer().getDevicePointer());
kernelArgs.push_back(&context.getPosq().getDevicePointer());
kernelArgs.push_back(NULL);
kernelArgs.push_back(context.getPeriodicBoxSizePointer());
kernelArgs.push_back(context.getInvPeriodicBoxSizePointer());
kernelArgs.push_back(context.getPeriodicBoxVecXPointer());
kernelArgs.push_back(context.getPeriodicBoxVecYPointer());
kernelArgs.push_back(context.getPeriodicBoxVecZPointer());
for (int i = 0; i < (int) atomIndices.size(); i++)
for (int j = 0; j < (int) atomIndices[i].size(); j++)
kernelArgs.push_back(&atomIndices[i][j].getDevicePointer());
for (int i = 0; i < (int) arguments.size(); i++)
kernelArgs.push_back(&arguments[i]);
if (energyParameterDerivatives.size() > 0)
kernelArgs.push_back(&context.getEnergyParamDerivBuffer().getDevicePointer());
}
if (!hasInteractions)
return;
kernelArgs[3] = &groups;
context.executeKernel(kernel, &kernelArgs[0], maxBonds);
}
platforms/hip/src/HipContext.cpp
View file @ f7240731
......@@ -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) 2009-2023 Stanford University and the Authors. *
* Portions copyright (c) 2009-2024 Stanford University and the Authors. *
* Portions copyright (c) 2020-2023 Advanced Micro Devices, Inc. *
* Authors: Peter Eastman, Nicholas Curtis *
* Contributors: *
......@@ -41,6 +41,7 @@
#include "openmm/common/ComputeArray.h"
#include "openmm/common/ContextSelector.h"
#include "SHA1.h"
#include "openmm/MonteCarloFlexibleBarostat.h"
#include "openmm/Platform.h"
#include "openmm/System.h"
#include "openmm/VirtualSite.h"
......@@ -286,6 +287,9 @@ HipContext::HipContext(const System& system, int deviceIndex, bool useBlockingSy
boxIsTriclinic = (boxVectors[0][1] != 0.0 || boxVectors[0][2] != 0.0 ||
boxVectors[1][0] != 0.0 || boxVectors[1][2] != 0.0 ||
boxVectors[2][0] != 0.0 || boxVectors[2][1] != 0.0);
for (int i = 0; i < system.getNumForces(); i++)
if (dynamic_cast<const MonteCarloFlexibleBarostat*>(&system.getForce(i)) != NULL)
boxIsTriclinic = true;
if (boxIsTriclinic) {
compilationDefines["APPLY_PERIODIC_TO_DELTA(delta)"] =
"{"
......@@ -661,6 +665,13 @@ hipFunction_t HipContext::getKernel(hipModule_t& module, const string& name) {
return function;
}
vector<ComputeContext*> HipContext::getAllContexts() {
vector<ComputeContext*> result;
for (HipContext* c : platformData.contexts)
result.push_back(c);
return result;
}
hipStream_t HipContext::getCurrentStream() {
return currentStream;
}
......
platforms/hip/src/HipIntegrationUtilities.cpp
View file @ f7240731
......@@ -135,8 +135,9 @@ void HipIntegrationUtilities::applyConstraintsImpl(bool constrainVelocities, dou
void HipIntegrationUtilities::distributeForcesFromVirtualSites() {
ContextSelector selector(context);
if (numVsites > 0) {
for (int i = numVsiteStages-1; i >= 0; i--) {
vsiteForceKernel->setArg(2, context.getLongForceBuffer());
vsiteForceKernel->setArg(15, i);
vsiteForceKernel->execute(numVsites);
}
}
platforms/hip/src/HipKernelFactory.cpp
View file @ f7240731
......@@ -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) 2008-2019 Stanford University and the Authors. *
* Portions copyright (c) 2008-2024 Stanford University and the Authors. *
* Portions copyright (c) 2020 Advanced Micro Devices, Inc. *
* Authors: Peter Eastman, Nicholas Curtis *
* Contributors: *
......@@ -73,7 +73,7 @@ KernelImpl* HipKernelFactory::createKernelImpl(std::string name, const Platform&
if (name == CalcForcesAndEnergyKernel::Name())
return new HipCalcForcesAndEnergyKernel(name, platform, cu);
if (name == UpdateStateDataKernel::Name())
return new HipUpdateStateDataKernel(name, platform, cu);
return new CommonUpdateStateDataKernel(name, platform, cu);
if (name == ApplyConstraintsKernel::Name())
return new CommonApplyConstraintsKernel(name, platform, cu);
if (name == VirtualSitesKernel::Name())
......@@ -112,6 +112,8 @@ KernelImpl* HipKernelFactory::createKernelImpl(std::string name, const Platform&
return new CommonCalcCustomCompoundBondForceKernel(name, platform, cu, context.getSystem());
if (name == CalcCustomCVForceKernel::Name())
return new HipCalcCustomCVForceKernel(name, platform, cu);
if (name == CalcCustomCPPForceKernel::Name())
return new CommonCalcCustomCPPForceKernel(name, platform, context, cu);
if (name == CalcRMSDForceKernel::Name())
return new CommonCalcRMSDForceKernel(name, platform, cu);
if (name == CalcCustomManyParticleForceKernel::Name())
......@@ -120,8 +122,6 @@ KernelImpl* HipKernelFactory::createKernelImpl(std::string name, const Platform&
return new CommonCalcGayBerneForceKernel(name, platform, cu);
if (name == IntegrateVerletStepKernel::Name())
return new CommonIntegrateVerletStepKernel(name, platform, cu);
if (name == IntegrateLangevinStepKernel::Name())
return new CommonIntegrateLangevinStepKernel(name, platform, cu);
if (name == IntegrateLangevinMiddleStepKernel::Name())
return new CommonIntegrateLangevinMiddleStepKernel(name, platform, cu);
if (name == IntegrateBrownianStepKernel::Name())
......
platforms/hip/src/HipKernels.cpp
View file @ f7240731
......@@ -87,347 +87,6 @@ double HipCalcForcesAndEnergyKernel::finishComputation(ContextImpl& context, boo
return sum;
}
void HipUpdateStateDataKernel::initialize(const System& system) {
}
double HipUpdateStateDataKernel::getTime(const ContextImpl& context) const {
return cu.getTime();
}
void HipUpdateStateDataKernel::setTime(ContextImpl& context, double time) {
vector<HipContext*>& contexts = cu.getPlatformData().contexts;
for (auto ctx : contexts)
ctx->setTime(time);
}
long long HipUpdateStateDataKernel::getStepCount(const ContextImpl& context) const {
return cu.getStepCount();
}
void HipUpdateStateDataKernel::setStepCount(const ContextImpl& context, long long count) {
vector<HipContext*>& contexts = cu.getPlatformData().contexts;
for (auto ctx : contexts)
ctx->setStepCount(count);
}
void HipUpdateStateDataKernel::getPositions(ContextImpl& context, vector<Vec3>& positions) {
ContextSelector selector(cu);
int numParticles = context.getSystem().getNumParticles();
positions.resize(numParticles);
vector<float4> posCorrection;
if (cu.getUseDoublePrecision()) {
double4* posq = (double4*) cu.getPinnedBuffer();
cu.getPosq().download(posq);
}
else if (cu.getUseMixedPrecision()) {
float4* posq = (float4*) cu.getPinnedBuffer();
cu.getPosq().download(posq, false);
posCorrection.resize(numParticles);
cu.getPosqCorrection().download(posCorrection);
}
else {
float4* posq = (float4*) cu.getPinnedBuffer();
cu.getPosq().download(posq);
}
// Filling in the output array is done in parallel for speed.
cu.getPlatformData().threads.execute([&] (ThreadPool& threads, int threadIndex) {
// Compute the position of each particle to return to the user. This is done in parallel for speed.
const vector<int>& order = cu.getAtomIndex();
int numParticles = cu.getNumAtoms();
Vec3 boxVectors[3];
cu.getPeriodicBoxVectors(boxVectors[0], boxVectors[1], boxVectors[2]);
int numThreads = threads.getNumThreads();
int start = threadIndex*numParticles/numThreads;
int end = (threadIndex+1)*numParticles/numThreads;
if (cu.getUseDoublePrecision()) {
double4* posq = (double4*) cu.getPinnedBuffer();
for (int i = start; i < end; ++i) {
double4 pos = posq[i];
mm_int4 offset = cu.getPosCellOffsets()[i];
positions[order[i]] = Vec3(pos.x, pos.y, pos.z)-boxVectors[0]*offset.x-boxVectors[1]*offset.y-boxVectors[2]*offset.z;
}
}
else if (cu.getUseMixedPrecision()) {
float4* posq = (float4*) cu.getPinnedBuffer();
for (int i = start; i < end; ++i) {
float4 pos1 = posq[i];
float4 pos2 = posCorrection[i];
mm_int4 offset = cu.getPosCellOffsets()[i];
positions[order[i]] = Vec3((double)pos1.x+(double)pos2.x, (double)pos1.y+(double)pos2.y, (double)pos1.z+(double)pos2.z)-boxVectors[0]*offset.x-boxVectors[1]*offset.y-boxVectors[2]*offset.z;
}
}
else {
float4* posq = (float4*) cu.getPinnedBuffer();
for (int i = start; i < end; ++i) {
float4 pos = posq[i];
mm_int4 offset = cu.getPosCellOffsets()[i];
positions[order[i]] = Vec3(pos.x, pos.y, pos.z)-boxVectors[0]*offset.x-boxVectors[1]*offset.y-boxVectors[2]*offset.z;
}
}
});
cu.getPlatformData().threads.waitForThreads();
}
void HipUpdateStateDataKernel::setPositions(ContextImpl& context, const vector<Vec3>& positions) {
ContextSelector selector(cu);
const vector<int>& order = cu.getAtomIndex();
int numParticles = context.getSystem().getNumParticles();
if (cu.getUseDoublePrecision()) {
double4* posq = (double4*) cu.getPinnedBuffer();
cu.getPosq().download(posq);
for (int i = 0; i < numParticles; ++i) {
double4& pos = posq[i];
const Vec3& p = positions[order[i]];
pos.x = p[0];
pos.y = p[1];
pos.z = p[2];
}
for (int i = numParticles; i < cu.getPaddedNumAtoms(); i++)
posq[i] = make_double4(0.0, 0.0, 0.0, 0.0);
cu.getPosq().upload(posq);
}
else {
float4* posq = (float4*) cu.getPinnedBuffer();
cu.getPosq().download(posq);
for (int i = 0; i < numParticles; ++i) {
float4& pos = posq[i];
const Vec3& p = positions[order[i]];
pos.x = (float) p[0];
pos.y = (float) p[1];
pos.z = (float) p[2];
}
for (int i = numParticles; i < cu.getPaddedNumAtoms(); i++)
posq[i] = make_float4(0.0f, 0.0f, 0.0f, 0.0f);
cu.getPosq().upload(posq);
}
if (cu.getUseMixedPrecision()) {
float4* posCorrection = (float4*) cu.getPinnedBuffer();
for (int i = 0; i < numParticles; ++i) {
float4& c = posCorrection[i];
const Vec3& p = positions[order[i]];
c.x = (float) (p[0]-(float)p[0]);
c.y = (float) (p[1]-(float)p[1]);
c.z = (float) (p[2]-(float)p[2]);
c.w = 0;
}
for (int i = numParticles; i < cu.getPaddedNumAtoms(); i++)
posCorrection[i] = make_float4(0.0f, 0.0f, 0.0f, 0.0f);
cu.getPosqCorrection().upload(posCorrection);
}
for (auto& offset : cu.getPosCellOffsets())
offset = mm_int4(0, 0, 0, 0);
cu.reorderAtoms();
}
void HipUpdateStateDataKernel::getVelocities(ContextImpl& context, vector<Vec3>& velocities) {
ContextSelector selector(cu);
const vector<int>& order = cu.getAtomIndex();
int numParticles = context.getSystem().getNumParticles();
velocities.resize(numParticles);
if (cu.getUseDoublePrecision() || cu.getUseMixedPrecision()) {
double4* velm = (double4*) cu.getPinnedBuffer();
cu.getVelm().download(velm);
for (int i = 0; i < numParticles; ++i) {
double4 vel = velm[i];
mm_int4 offset = cu.getPosCellOffsets()[i];
velocities[order[i]] = Vec3(vel.x, vel.y, vel.z);
}
}
else {
float4* velm = (float4*) cu.getPinnedBuffer();
cu.getVelm().download(velm);
for (int i = 0; i < numParticles; ++i) {
float4 vel = velm[i];
mm_int4 offset = cu.getPosCellOffsets()[i];
velocities[order[i]] = Vec3(vel.x, vel.y, vel.z);
}
}
}
void HipUpdateStateDataKernel::setVelocities(ContextImpl& context, const vector<Vec3>& velocities) {
ContextSelector selector(cu);
const vector<int>& order = cu.getAtomIndex();
int numParticles = context.getSystem().getNumParticles();
if (cu.getUseDoublePrecision() || cu.getUseMixedPrecision()) {
double4* velm = (double4*) cu.getPinnedBuffer();
cu.getVelm().download(velm);
for (int i = 0; i < numParticles; ++i) {
double4& vel = velm[i];
const Vec3& p = velocities[order[i]];
vel.x = p[0];
vel.y = p[1];
vel.z = p[2];
}
for (int i = numParticles; i < cu.getPaddedNumAtoms(); i++)
velm[i] = make_double4(0.0, 0.0, 0.0, 0.0);
cu.getVelm().upload(velm);
}
else {
float4* velm = (float4*) cu.getPinnedBuffer();
cu.getVelm().download(velm);
for (int i = 0; i < numParticles; ++i) {
float4& vel = velm[i];
const Vec3& p = velocities[order[i]];
vel.x = p[0];
vel.y = p[1];
vel.z = p[2];
}
for (int i = numParticles; i < cu.getPaddedNumAtoms(); i++)
velm[i] = make_float4(0.0f, 0.0f, 0.0f, 0.0f);
cu.getVelm().upload(velm);
}
}
void HipUpdateStateDataKernel::computeShiftedVelocities(ContextImpl& context, double timeShift, vector<Vec3>& velocities) {
cu.getIntegrationUtilities().computeShiftedVelocities(timeShift, velocities);
}
void HipUpdateStateDataKernel::getForces(ContextImpl& context, vector<Vec3>& forces) {
ContextSelector selector(cu);
long long* force = (long long*) cu.getPinnedBuffer();
cu.getForce().download(force);
const vector<int>& order = cu.getAtomIndex();
int numParticles = context.getSystem().getNumParticles();
int paddedNumParticles = cu.getPaddedNumAtoms();
forces.resize(numParticles);
double scale = 1.0/(double) 0x100000000LL;
for (int i = 0; i < numParticles; ++i)
forces[order[i]] = Vec3(scale*force[i], scale*force[i+paddedNumParticles], scale*force[i+paddedNumParticles*2]);
}
void HipUpdateStateDataKernel::getEnergyParameterDerivatives(ContextImpl& context, map<string, double>& derivs) {
ContextSelector selector(cu);
const vector<string>& paramDerivNames = cu.getEnergyParamDerivNames();
int numDerivs = paramDerivNames.size();
if (numDerivs == 0)
return;
derivs = cu.getEnergyParamDerivWorkspace();
HipArray& derivArray = cu.getEnergyParamDerivBuffer();
if (cu.getUseDoublePrecision() || cu.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 HipUpdateStateDataKernel::getPeriodicBoxVectors(ContextImpl& context, Vec3& a, Vec3& b, Vec3& c) const {
cu.getPeriodicBoxVectors(a, b, c);
}
void HipUpdateStateDataKernel::setPeriodicBoxVectors(ContextImpl& context, const Vec3& a, const Vec3& b, const Vec3& c) {
vector<HipContext*>& contexts = cu.getPlatformData().contexts;
// If any particles have been wrapped to the first periodic box, we need to unwrap them
// to avoid changing their positions.
vector<Vec3> positions;
for (auto& offset : cu.getPosCellOffsets()) {
if (offset.x != 0 || offset.y != 0 || offset.z != 0) {
getPositions(context, positions);
break;
}
}
// Update the vectors.
for (auto ctx : contexts)
ctx->setPeriodicBoxVectors(a, b, c);
if (positions.size() > 0)
setPositions(context, positions);
}
void HipUpdateStateDataKernel::createCheckpoint(ContextImpl& context, ostream& stream) {
ContextSelector selector(cu);
int version = 3;
stream.write((char*) &version, sizeof(int));
int precision = (cu.getUseDoublePrecision() ? 2 : cu.getUseMixedPrecision() ? 1 : 0);
stream.write((char*) &precision, sizeof(int));
double time = cu.getTime();
stream.write((char*) &time, sizeof(double));
long long stepCount = cu.getStepCount();
stream.write((char*) &stepCount, sizeof(long long));
int stepsSinceReorder = cu.getStepsSinceReorder();
stream.write((char*) &stepsSinceReorder, sizeof(int));
char* buffer = (char*) cu.getPinnedBuffer();
cu.getPosq().download(buffer);
stream.write(buffer, cu.getPosq().getSize()*cu.getPosq().getElementSize());
if (cu.getUseMixedPrecision()) {
cu.getPosqCorrection().download(buffer);
stream.write(buffer, cu.getPosqCorrection().getSize()*cu.getPosqCorrection().getElementSize());
}
cu.getVelm().download(buffer);
stream.write(buffer, cu.getVelm().getSize()*cu.getVelm().getElementSize());
stream.write((char*) &cu.getAtomIndex()[0], sizeof(int)*cu.getAtomIndex().size());
stream.write((char*) &cu.getPosCellOffsets()[0], sizeof(int4)*cu.getPosCellOffsets().size());
Vec3 boxVectors[3];
cu.getPeriodicBoxVectors(boxVectors[0], boxVectors[1], boxVectors[2]);
stream.write((char*) boxVectors, 3*sizeof(Vec3));
cu.getIntegrationUtilities().createCheckpoint(stream);
SimTKOpenMMUtilities::createCheckpoint(stream);
}
void HipUpdateStateDataKernel::loadCheckpoint(ContextImpl& context, istream& stream) {
ContextSelector selector(cu);
int version;
stream.read((char*) &version, sizeof(int));
if (version != 3)
throw OpenMMException("Checkpoint was created with a different version of OpenMM");
int precision;
stream.read((char*) &precision, sizeof(int));
int expectedPrecision = (cu.getUseDoublePrecision() ? 2 : cu.getUseMixedPrecision() ? 1 : 0);
if (precision != expectedPrecision)
throw OpenMMException("Checkpoint was created with a different numeric precision");
double time;
stream.read((char*) &time, sizeof(double));
long long stepCount;
stream.read((char*) &stepCount, sizeof(long long));
int stepsSinceReorder;
stream.read((char*) &stepsSinceReorder, sizeof(int));
vector<HipContext*>& contexts = cu.getPlatformData().contexts;
for (auto ctx : contexts) {
ctx->setTime(time);
ctx->setStepCount(stepCount);
ctx->setStepsSinceReorder(stepsSinceReorder);
}
char* buffer = (char*) cu.getPinnedBuffer();
stream.read(buffer, cu.getPosq().getSize()*cu.getPosq().getElementSize());
cu.getPosq().upload(buffer);
if (cu.getUseMixedPrecision()) {
stream.read(buffer, cu.getPosqCorrection().getSize()*cu.getPosqCorrection().getElementSize());
cu.getPosqCorrection().upload(buffer);
}
stream.read(buffer, cu.getVelm().getSize()*cu.getVelm().getElementSize());
cu.getVelm().upload(buffer);
stream.read((char*) &cu.getAtomIndex()[0], sizeof(int)*cu.getAtomIndex().size());
cu.getAtomIndexArray().upload(cu.getAtomIndex());
stream.read((char*) &cu.getPosCellOffsets()[0], sizeof(int4)*cu.getPosCellOffsets().size());
Vec3 boxVectors[3];
stream.read((char*) &boxVectors, 3*sizeof(Vec3));
for (auto ctx : contexts)
ctx->setPeriodicBoxVectors(boxVectors[0], boxVectors[1], boxVectors[2]);
cu.getIntegrationUtilities().loadCheckpoint(stream);
SimTKOpenMMUtilities::loadCheckpoint(stream);
for (auto listener : cu.getReorderListeners())
listener->execute();
cu.validateAtomOrder();
}
class HipCalcNonbondedForceKernel::ForceInfo : public HipForceInfo {
public:
ForceInfo(const NonbondedForce& force) : force(force) {
......@@ -957,7 +616,7 @@ void HipCalcNonbondedForceKernel::initialize(const System& system, const Nonbond
}
exclusionAtoms.upload(exclusionAtomsVec);
map<string, string> replacements;
replacements["PARAMS"] = cu.getBondedUtilities().addArgument(exclusionParams.getDevicePointer(), "float4");
replacements["PARAMS"] = cu.getBondedUtilities().addArgument(exclusionParams, "float4");
replacements["EWALD_ALPHA"] = cu.doubleToString(alpha);
replacements["TWO_OVER_SQRT_PI"] = cu.doubleToString(2.0/sqrt(M_PI));
replacements["DO_LJPME"] = doLJPME ? "1" : "0";
......@@ -1019,7 +678,7 @@ void HipCalcNonbondedForceKernel::initialize(const System& system, const Nonbond
baseExceptionParams.upload(baseExceptionParamsVec);
map<string, string> replacements;
replacements["APPLY_PERIODIC"] = (usePeriodic && force.getExceptionsUsePeriodicBoundaryConditions() ? "1" : "0");
replacements["PARAMS"] = cu.getBondedUtilities().addArgument(exceptionParams.getDevicePointer(), "float4");
replacements["PARAMS"] = cu.getBondedUtilities().addArgument(exceptionParams, "float4");
if (force.getIncludeDirectSpace())
cu.getBondedUtilities().addInteraction(atoms, cu.replaceStrings(CommonKernelSources::nonbondedExceptions, replacements), force.getForceGroup());
}
......
platforms/hip/src/HipPlatform.cpp
View file @ f7240731
......@@ -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) 2008-2019 Stanford University and the Authors. *
* Portions copyright (c) 2008-2024 Stanford University and the Authors. *
* Portions copyright (c) 2020 Advanced Micro Devices, Inc. *
* Authors: Peter Eastman, Nicholas Curtis *
* Contributors: *
......@@ -92,13 +92,13 @@ HipPlatform::HipPlatform() {
registerKernelFactory(CalcCustomHbondForceKernel::Name(), factory);
registerKernelFactory(CalcCustomCentroidBondForceKernel::Name(), factory);
registerKernelFactory(CalcCustomCompoundBondForceKernel::Name(), factory);
registerKernelFactory(CalcCustomCPPForceKernel::Name(), factory);
registerKernelFactory(CalcCustomCVForceKernel::Name(), factory);
registerKernelFactory(CalcRMSDForceKernel::Name(), factory);
registerKernelFactory(CalcCustomManyParticleForceKernel::Name(), factory);
registerKernelFactory(CalcGayBerneForceKernel::Name(), factory);
registerKernelFactory(IntegrateVerletStepKernel::Name(), factory);
registerKernelFactory(IntegrateNoseHooverStepKernel::Name(), factory);
registerKernelFactory(IntegrateLangevinStepKernel::Name(), factory);
registerKernelFactory(IntegrateLangevinMiddleStepKernel::Name(), factory);
registerKernelFactory(IntegrateBrownianStepKernel::Name(), factory);
registerKernelFactory(IntegrateVariableVerletStepKernel::Name(), factory);
......
platforms/hip/tests/TestHipCustomCPPForce.cpp 0 → 100644
View file @ f7240731
/* -------------------------------------------------------------------------- *
* 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) 2023 Stanford University and the Authors. *
* Authors: Peter Eastman *
* Contributors: *
* *
* Permission is hereby granted, free of charge, to any person obtaining a *
* copy of this software and associated documentation files (the "Software"), *
* to deal in the Software without restriction, including without limitation *
* the rights to use, copy, modify, merge, publish, distribute, sublicense, *
* and/or sell copies of the Software, and to permit persons to whom the *
* Software is furnished to do so, subject to the following conditions: *
* *
* The above copyright notice and this permission notice shall be included in *
* all copies or substantial portions of the Software. *
* *
* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR *
* IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, *
* FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL *
* THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, *
* DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR *
* OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE *
* USE OR OTHER DEALINGS IN THE SOFTWARE. *
* -------------------------------------------------------------------------- */
#include "HipTests.h"
#include "TestCustomCPPForce.h"
void runPlatformTests() {
}
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