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Commit 01afee8b authored by Peter Eastman's avatar Peter Eastman
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Changed workgroup size to work around NVIDIA bug. This also improves performance slightly.

parent 83284ce6
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platforms/opencl/src/OpenCLNonbondedUtilities.cpp
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...@@ -317,7 +317,7 @@ void OpenCLNonbondedUtilities::initialize(const System& system) { ...@@ -317,7 +317,7 @@ void OpenCLNonbondedUtilities::initialize(const System& system) {
for (int i = 0; i < (int) exclusionBlocksForBlock.size(); i++) for (int i = 0; i < (int) exclusionBlocksForBlock.size(); i++)
maxExclusions = (maxExclusions > exclusionBlocksForBlock[i].size() ? maxExclusions : exclusionBlocksForBlock[i].size()); maxExclusions = (maxExclusions > exclusionBlocksForBlock[i].size() ? maxExclusions : exclusionBlocksForBlock[i].size());
defines["MAX_EXCLUSIONS"] = context.intToString(maxExclusions); defines["MAX_EXCLUSIONS"] = context.intToString(maxExclusions);
defines["GROUP_SIZE"] = (deviceIsCpu ? "32" : "256"); defines["GROUP_SIZE"] = (deviceIsCpu ? "32" : "128");
defines["BUFFER_GROUPS"] = (deviceIsCpu ? "4" : "2"); defines["BUFFER_GROUPS"] = (deviceIsCpu ? "4" : "2");
string file = (deviceIsCpu ? OpenCLKernelSources::findInteractingBlocks_cpu : OpenCLKernelSources::findInteractingBlocks); string file = (deviceIsCpu ? OpenCLKernelSources::findInteractingBlocks_cpu : OpenCLKernelSources::findInteractingBlocks);
cl::Program interactingBlocksProgram = context.createProgram(file, defines); cl::Program interactingBlocksProgram = context.createProgram(file, defines);
...@@ -391,7 +391,7 @@ void OpenCLNonbondedUtilities::prepareInteractions() { ...@@ -391,7 +391,7 @@ void OpenCLNonbondedUtilities::prepareInteractions() {
context.executeKernel(sortBoxDataKernel, context.getNumAtoms()); context.executeKernel(sortBoxDataKernel, context.getNumAtoms());
setPeriodicBoxSizeArg(context, findInteractingBlocksKernel, 0); setPeriodicBoxSizeArg(context, findInteractingBlocksKernel, 0);
setInvPeriodicBoxSizeArg(context, findInteractingBlocksKernel, 1); setInvPeriodicBoxSizeArg(context, findInteractingBlocksKernel, 1);
context.executeKernel(findInteractingBlocksKernel, context.getNumAtoms(), deviceIsCpu ? 1 : 256); context.executeKernel(findInteractingBlocksKernel, context.getNumAtoms(), deviceIsCpu ? 1 : 128);
} }
void OpenCLNonbondedUtilities::computeInteractions() { void OpenCLNonbondedUtilities::computeInteractions() {
......
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