Merge branch 'qc' of https://github.com/peastman/openmm into qc

platforms/opencl/include/OpenCLNonbondedUtilities.h

@@ -284,7 +284,8 @@ private:
     std::map<std::string, std::string> kernelDefines;
     double cutoff;
     bool useCutoff, usePeriodic, deviceIsCpu, anyExclusions, usePadding;
-    int numForceBuffers, startTileIndex, numTiles, startBlockIndex, numBlocks, numForceThreadBlocks, forceThreadBlockSize, nonbondedForceGroup;
+    int numForceBuffers, startTileIndex, numTiles, startBlockIndex, numBlocks, numForceThreadBlocks;
+    int forceThreadBlockSize, interactingBlocksThreadBlockSize, nonbondedForceGroup;
 };
 
 /**

platforms/opencl/src/OpenCLFFT3D.cpp

@@ -74,9 +74,12 @@ int OpenCLFFT3D::findLegalDimension(int minimum) {
 }
 
 cl::Kernel OpenCLFFT3D::createKernel(int xsize, int ysize, int zsize, int& threads) {
-    bool loopRequired = (context.getDevice().getInfo<CL_DEVICE_TYPE>() == CL_DEVICE_TYPE_CPU);
+    int maxThreads = std::min(256, (int) context.getDevice().getInfo<CL_DEVICE_MAX_WORK_GROUP_SIZE>());
+    bool isCPU = context.getDevice().getInfo<CL_DEVICE_TYPE>() == CL_DEVICE_TYPE_CPU;
+    while (true) {
+        bool loopRequired = (zsize > maxThreads || isCPU);
         stringstream source;
-    int blocksPerGroup = (loopRequired ? 1 : max(1, 256/zsize));
+        int blocksPerGroup = (loopRequired ? 1 : max(1, maxThreads/zsize));
         int stage = 0;
         int L = zsize;
         int m = 1;
@@ -242,10 +245,18 @@ cl::Kernel OpenCLFFT3D::createKernel(int xsize, int ysize, int zsize, int& threa
         replacements["LOOP_REQUIRED"] = (loopRequired ? "1" : "0");
         cl::Program program = context.createProgram(context.replaceStrings(OpenCLKernelSources::fft, replacements));
         cl::Kernel kernel(program, "execFFT");
+        threads = (isCPU ? 1 : blocksPerGroup*zsize);
+        int kernelMaxThreads = kernel.getWorkGroupInfo<CL_KERNEL_WORK_GROUP_SIZE>(context.getDevice());
+        if (threads > kernelMaxThreads) {
+            // The device can't handle this block size, so reduce it.
+            
+            maxThreads = kernelMaxThreads;
+            continue;
+        }
         int bufferSize = blocksPerGroup*zsize*(context.getUseDoublePrecision() ? sizeof(mm_double2) : sizeof(mm_float2));
         kernel.setArg(3, bufferSize, NULL);
         kernel.setArg(4, bufferSize, NULL);
         kernel.setArg(5, bufferSize, NULL);
-    threads = (loopRequired ? 1 : blocksPerGroup*zsize);
         return kernel;
+    }
 }

platforms/opencl/src/OpenCLNonbondedUtilities.cpp

@@ -317,9 +317,11 @@ void OpenCLNonbondedUtilities::initialize(const System& system) {
         for (int i = 0; i < (int) exclusionBlocksForBlock.size(); i++)
             maxExclusions = (maxExclusions > exclusionBlocksForBlock[i].size() ? maxExclusions : exclusionBlocksForBlock[i].size());
         defines["MAX_EXCLUSIONS"] = context.intToString(maxExclusions);
-        defines["GROUP_SIZE"] = (deviceIsCpu ? "32" : "128");
         defines["BUFFER_GROUPS"] = (deviceIsCpu ? "4" : "2");
         string file = (deviceIsCpu ? OpenCLKernelSources::findInteractingBlocks_cpu : OpenCLKernelSources::findInteractingBlocks);
+        int groupSize = (deviceIsCpu ? 32 : 128);
+        while (true) {
+            defines["GROUP_SIZE"] = context.intToString(groupSize);
             cl::Program interactingBlocksProgram = context.createProgram(file, defines);
             findBlockBoundsKernel = cl::Kernel(interactingBlocksProgram, "findBlockBounds");
             findBlockBoundsKernel.setArg<cl_int>(0, context.getNumAtoms());
@@ -353,6 +355,17 @@ void OpenCLNonbondedUtilities::initialize(const System& system) {
             findInteractingBlocksKernel.setArg<cl::Buffer>(13, exclusionRowIndices->getDeviceBuffer());
             findInteractingBlocksKernel.setArg<cl::Buffer>(14, oldPositions->getDeviceBuffer());
             findInteractingBlocksKernel.setArg<cl::Buffer>(15, rebuildNeighborList->getDeviceBuffer());
+            if (findInteractingBlocksKernel.getWorkGroupInfo<CL_KERNEL_WORK_GROUP_SIZE>(context.getDevice()) < groupSize) {
+                // The device can't handle this block size, so reduce it.
+                
+                groupSize -= 32;
+                if (groupSize < 32)
+                    throw OpenMMException("Failed to create findInteractingBlocks kernel");
+                continue;
+            }
+            break;
+        }
+        interactingBlocksThreadBlockSize = (deviceIsCpu ? 1 : groupSize);
     }
 }
 
@@ -389,7 +402,7 @@ void OpenCLNonbondedUtilities::prepareInteractions() {
     context.executeKernel(sortBoxDataKernel, context.getNumAtoms());
     setPeriodicBoxSizeArg(context, findInteractingBlocksKernel, 0);
     setInvPeriodicBoxSizeArg(context, findInteractingBlocksKernel, 1);
-    context.executeKernel(findInteractingBlocksKernel, context.getNumAtoms(), deviceIsCpu ? 1 : 128);
+    context.executeKernel(findInteractingBlocksKernel, context.getNumAtoms(), interactingBlocksThreadBlockSize);
 }
 
 void OpenCLNonbondedUtilities::computeInteractions() {

platforms/opencl/src/OpenCLSort.cpp

@@ -56,10 +56,13 @@ OpenCLSort::OpenCLSort(OpenCLContext& context, SortTrait* trait, unsigned int le
     unsigned int maxGroupSize = std::min(256, (int) context.getDevice().getInfo<CL_DEVICE_MAX_WORK_GROUP_SIZE>());
     int maxSharedMem = context.getDevice().getInfo<CL_DEVICE_LOCAL_MEM_SIZE>();
     unsigned int maxLocalBuffer = (unsigned int) ((maxSharedMem/trait->getDataSize())/2);
-    isShortList = (length <= maxLocalBuffer);
-    for (rangeKernelSize = 1; rangeKernelSize*2 <= maxGroupSize; rangeKernelSize *= 2)
+    unsigned int maxRangeSize = std::min(maxGroupSize, (unsigned int) computeRangeKernel.getWorkGroupInfo<CL_KERNEL_WORK_GROUP_SIZE>(context.getDevice()));
+    unsigned int maxPositionsSize = std::min(maxGroupSize, (unsigned int) computeBucketPositionsKernel.getWorkGroupInfo<CL_KERNEL_WORK_GROUP_SIZE>(context.getDevice()));
+    unsigned int maxShortListSize = shortListKernel.getWorkGroupInfo<CL_KERNEL_WORK_GROUP_SIZE>(context.getDevice());
+    isShortList = (length <= maxLocalBuffer && length < maxShortListSize);
+    for (rangeKernelSize = 1; rangeKernelSize*2 <= maxRangeSize; rangeKernelSize *= 2)
         ;
-    positionsKernelSize = rangeKernelSize;
+    positionsKernelSize = std::min(rangeKernelSize, maxPositionsSize);
     sortKernelSize = (isShortList ? rangeKernelSize : rangeKernelSize/2);
     if (rangeKernelSize > length)
         rangeKernelSize = length;