/* -------------------------------------------------------------------------- * * 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) 2019 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 . * * -------------------------------------------------------------------------- */ #include "CudaKernel.h" #include "openmm/common/ComputeArray.h" #include #include using namespace OpenMM; using namespace std; CudaKernel::CudaKernel(CudaContext& context, CUfunction kernel, const string& name) : context(context), kernel(kernel), name(name) { } string CudaKernel::getName() const { return name; } void CudaKernel::execute(int threads, int blockSize) { int numArgs = arrayArgs.size(); argPointers.resize(numArgs); for (int i = 0; i < numArgs; i++) { if (arrayArgs[i] != NULL) argPointers[i] = &arrayArgs[i]->getDevicePointer(); else argPointers[i] = &primitiveArgs[i]; } context.executeKernel(kernel, argPointers.data(), threads, blockSize); } void CudaKernel::addArrayArg(ArrayInterface& value) { int index = arrayArgs.size(); addEmptyArg(); setArrayArg(index, value); } void CudaKernel::addPrimitiveArg(const void* value, int size) { int index = arrayArgs.size(); addEmptyArg(); setPrimitiveArg(index, value, size); } void CudaKernel::addEmptyArg() { primitiveArgs.push_back(make_double4(0, 0, 0, 0)); arrayArgs.push_back(NULL); } void CudaKernel::setArrayArg(int index, ArrayInterface& value) { arrayArgs[index] = &context.unwrap(value); } void CudaKernel::setPrimitiveArg(int index, const void* value, int size) { if (size > sizeof(double4)) throw OpenMMException("Unsupported value type for kernel argument"); memcpy(&primitiveArgs[index], value, size); arrayArgs[index] = NULL; }