/* -------------------------------------------------------------------------- * * 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) 2009-2012 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 "CudaParameterSet.h" #include "openmm/OpenMMException.h" #include #include using namespace OpenMM; using namespace std; #define CHECK_RESULT(result) \ if (result != CUDA_SUCCESS) { \ std::stringstream m; \ m< 2) { CHECK_RESULT(cuMemAlloc(&pointer, numObjects*elementSize*4)); std::stringstream name; name << "param" << (++bufferCount); buffers.push_back(CudaNonbondedUtilities::ParameterInfo(name.str(), elementType, 4, elementSize*4, pointer)); params -= 4; } if (params > 1) { CHECK_RESULT(cuMemAlloc(&pointer, numObjects*elementSize*2)); std::stringstream name; name << "param" << (++bufferCount); buffers.push_back(CudaNonbondedUtilities::ParameterInfo(name.str(), elementType, 2, elementSize*2, pointer)); params -= 2; } } while (params > 0) { CHECK_RESULT(cuMemAlloc(&pointer, numObjects*elementSize)); std::stringstream name; name << "param" << (++bufferCount); buffers.push_back(CudaNonbondedUtilities::ParameterInfo(name.str(), elementType, 1, elementSize, pointer)); params--; } } CudaParameterSet::~CudaParameterSet() { if (context.getContextIsValid()) { string errorMessage = "Error freeing device memory"; for (int i = 0; i < (int) buffers.size(); i++) CHECK_RESULT(cuMemFree(buffers[i].getMemory())); } } template void CudaParameterSet::getParameterValues(vector >& values) { if (sizeof(T) != elementSize) throw OpenMMException("Called getParameterValues() with vector of wrong type"); values.resize(numObjects); for (int i = 0; i < numObjects; i++) values[i].resize(numParameters); int base = 0; string errorMessage = "Error downloading parameter set "+name; for (int i = 0; i < (int) buffers.size(); i++) { if (buffers[i].getSize() == 4*elementSize) { vector data(4*numObjects); CHECK_RESULT(cuMemcpyDtoH(&data[0], buffers[i].getMemory(), numObjects*buffers[i].getSize())); for (int j = 0; j < numObjects; j++) { values[j][base] = data[4*j]; if (base+1 < numParameters) values[j][base+1] = data[4*j+1]; if (base+2 < numParameters) values[j][base+2] = data[4*j+2]; if (base+3 < numParameters) values[j][base+3] = data[4*j+3]; } base += 4; } else if (buffers[i].getSize() == 2*elementSize) { vector data(2*numObjects); CHECK_RESULT(cuMemcpyDtoH(&data[0], buffers[i].getMemory(), numObjects*buffers[i].getSize())); for (int j = 0; j < numObjects; j++) { values[j][base] = data[2*j]; if (base+1 < numParameters) values[j][base+1] = data[2*j+1]; } base += 2; } else if (buffers[i].getSize() == elementSize) { vector data(numObjects); CHECK_RESULT(cuMemcpyDtoH(&data[0], buffers[i].getMemory(), numObjects*buffers[i].getSize())); for (int j = 0; j < numObjects; j++) values[j][base] = data[j]; base++; } else throw OpenMMException("Internal error: Unknown buffer type in CudaParameterSet"); } } template void CudaParameterSet::setParameterValues(const vector >& values) { if (sizeof(T) != elementSize) throw OpenMMException("Called setParameterValues() with vector of wrong type"); int base = 0; string errorMessage = "Error uploading parameter set "+name; for (int i = 0; i < (int) buffers.size(); i++) { if (buffers[i].getSize() == 4*elementSize) { vector data(4*numObjects); for (int j = 0; j < numObjects; j++) { data[4*j] = values[j][base]; if (base+1 < numParameters) data[4*j+1] = values[j][base+1]; if (base+2 < numParameters) data[4*j+2] = values[j][base+2]; if (base+3 < numParameters) data[4*j+3] = values[j][base+3]; } CHECK_RESULT(cuMemcpyHtoD(buffers[i].getMemory(), &data[0], numObjects*buffers[i].getSize())); base += 4; } else if (buffers[i].getSize() == 2*elementSize) { vector data(2*numObjects); for (int j = 0; j < numObjects; j++) { data[2*j] = values[j][base]; if (base+1 < numParameters) data[2*j+1] = values[j][base+1]; } CHECK_RESULT(cuMemcpyHtoD(buffers[i].getMemory(), &data[0], numObjects*buffers[i].getSize())); base += 2; } else if (buffers[i].getSize() == elementSize) { vector data(numObjects); for (int j = 0; j < numObjects; j++) data[j] = values[j][base]; CHECK_RESULT(cuMemcpyHtoD(buffers[i].getMemory(), &data[0], numObjects*buffers[i].getSize())); base++; } else throw OpenMMException("Internal error: Unknown buffer type in CudaParameterSet"); } } string CudaParameterSet::getParameterSuffix(int index, const std::string& extraSuffix) const { const string suffixes[] = {".x", ".y", ".z", ".w"}; int buffer = -1; for (int i = 0; buffer == -1 && i < (int) buffers.size(); i++) { if (index*elementSize < buffers[i].getSize()) buffer = i; else index -= buffers[i].getSize()/elementSize; } if (buffer == -1) throw OpenMMException("Internal error: Illegal argument to CudaParameterSet::getParameterSuffix() ("+name+")"); stringstream suffix; suffix << (buffer+1) << extraSuffix; if (buffers[buffer].getSize() != elementSize) suffix << suffixes[index]; return suffix.str(); } /** * Define template instantiations for float and double versions of getParameterValues() and setParameterValues(). */ namespace OpenMM { template void CudaParameterSet::getParameterValues(vector >& values); template void CudaParameterSet::setParameterValues(const vector >& values); template void CudaParameterSet::getParameterValues(vector >& values); template void CudaParameterSet::setParameterValues(const vector >& values); }