Fixed two bugs

platforms/opencl/src/OpenCLContext.cpp

@@ -60,6 +60,7 @@ OpenCLContext::OpenCLContext(int numParticles, int deviceIndex) : time(0.0), ste
         if (deviceIndex == -1)
             throw OpenMMException("No compatible OpenCL device is available");
         device = devices[deviceIndex];
+        this->deviceIndex = deviceIndex;
         if (device.getInfo<CL_DEVICE_MAX_WORK_GROUP_SIZE>() < minThreadBlockSize)
             throw OpenMMException("The specified OpenCL device is not compatible with OpenMM");
         compilationOptions = "-cl-fast-relaxed-math";

platforms/opencl/src/OpenCLContext.h

@@ -97,6 +97,12 @@ public:
     cl::Device& getDevice() {
         return device;
     }
+    /**
+     * Get the index of the cl::Device associated with this object.
+     */
+    int getDeviceIndex() {
+        return deviceIndex;
+    }
     /**
      * Get the cl::CommandQueue associated with this object.
      */
@@ -286,6 +292,7 @@ private:
     void findMoleculeGroups(const System& system);
     static void tagAtomsInMolecule(int atom, int molecule, std::vector<int>& atomMolecule, std::vector<std::vector<int> >& atomBonds);
     double time;
+    int deviceIndex;
     int stepCount;
     int computeForceCount;
     int numAtoms;

platforms/opencl/src/OpenCLKernels.cpp

@@ -1140,7 +1140,7 @@ void OpenCLCalcGBSAOBCForceKernel::executeForces(ContextImpl& context) {
         program = cl.createProgram(cl.loadSourceFromFile("gbsaObcReductions.cl"), defines);
         reduceBornSumKernel = cl::Kernel(program, "reduceBornSum");
         reduceBornSumKernel.setArg<cl_int>(0, cl.getPaddedNumAtoms());
-        reduceBornSumKernel.setArg<cl_int>(1, cl.getNumForceBuffers());
+        reduceBornSumKernel.setArg<cl_int>(1, nb.getNumForceBuffers());
         reduceBornSumKernel.setArg<cl_float>(2, 1.0f);
         reduceBornSumKernel.setArg<cl_float>(3, 0.8f);
         reduceBornSumKernel.setArg<cl_float>(4, 4.85f);
@@ -1150,7 +1150,7 @@ void OpenCLCalcGBSAOBCForceKernel::executeForces(ContextImpl& context) {
         reduceBornSumKernel.setArg<cl::Buffer>(8, obcChain->getDeviceBuffer());
         reduceBornForceKernel = cl::Kernel(program, "reduceBornForce");
         reduceBornForceKernel.setArg<cl_int>(0, cl.getPaddedNumAtoms());
-        reduceBornForceKernel.setArg<cl_int>(1, cl.getNumForceBuffers());
+        reduceBornForceKernel.setArg<cl_int>(1, nb.getNumForceBuffers());
         reduceBornForceKernel.setArg<cl::Buffer>(2, bornForce->getDeviceBuffer());
         reduceBornForceKernel.setArg<cl::Buffer>(3, cl.getEnergyBuffer().getDeviceBuffer());
         reduceBornForceKernel.setArg<cl::Buffer>(4, params->getDeviceBuffer());

platforms/opencl/src/OpenCLPlatform.cpp

@@ -93,13 +93,12 @@ void OpenCLPlatform::contextCreated(ContextImpl& context) const {
 
 void OpenCLPlatform::contextDestroyed(ContextImpl& context) const {
     PlatformData* data = reinterpret_cast<PlatformData*>(context.getPlatformData());
-//    gpuShutDown(data->gpu);
     delete data;
 }
 
 OpenCLPlatform::PlatformData::PlatformData(int numParticles, int deviceIndex) : removeCM(false), stepCount(0), computeForceCount(0), time(0.0)  {
     context = new OpenCLContext(numParticles, deviceIndex);
     stringstream device;
-//    device << gpu->device;
+    device << context->getDeviceIndex();
     propertyValues[OpenCLPlatform::OpenCLDeviceIndex()] = device.str();
 }