Enhancements to CUDAStream to reduce the risk of bugs and make debugging easier

platforms/cuda/src/kernels/cudatypes.h

@@ -76,40 +76,42 @@ struct CUDAStream : public SoADeviceObject
     T**             _pDevStream;
     T*              _pSysData;
     T*              _pDevData;
-    CUDAStream(int length, int subStreams = 1);
-    CUDAStream(unsigned int length, unsigned int subStreams = 1);
-    CUDAStream(unsigned int length, int subStreams = 1);
-    CUDAStream(int length, unsigned int subStreams = 1);
+    std::string     _name;
+    CUDAStream(int length, int subStreams = 1, std::string name="");
+    CUDAStream(unsigned int length, unsigned int subStreams = 1, std::string name="");
+    CUDAStream(unsigned int length, int subStreams = 1, std::string name="");
+    CUDAStream(int length, unsigned int subStreams = 1, std::string name="");
     virtual ~CUDAStream();
     void Allocate();
     void Deallocate();
     void Upload();
     void Download();
     void Collapse(unsigned int newstreams = 1, unsigned int interleave = 1);
+    T& operator[](int index);
 };
 
 float CompareStreams(CUDAStream<float>& s1, CUDAStream<float>& s2, float tolerance, unsigned int maxindex = 0);
 
 template <typename T>
-CUDAStream<T>::CUDAStream(int length, unsigned int subStreams) : _length(length), _subStreams(subStreams), _stride((length + 0xf) & 0xfffffff0)
+CUDAStream<T>::CUDAStream(int length, unsigned int subStreams, std::string name) : _length(length), _subStreams(subStreams), _stride((length + 0xf) & 0xfffffff0), _name(name)
 {
     Allocate();   
 }
 
 template <typename T>
-CUDAStream<T>::CUDAStream(unsigned int length, int subStreams) : _length(length), _subStreams(subStreams), _stride((length + 0xf) & 0xfffffff0)
+CUDAStream<T>::CUDAStream(unsigned int length, int subStreams, std::string name) : _length(length), _subStreams(subStreams), _stride((length + 0xf) & 0xfffffff0), _name(name)
 {
     Allocate();   
 }
 
 template <typename T>
-CUDAStream<T>::CUDAStream(unsigned int length, unsigned int subStreams) : _length(length), _subStreams(subStreams), _stride((length + 0xf) & 0xfffffff0)
+CUDAStream<T>::CUDAStream(unsigned int length, unsigned int subStreams, std::string name) : _length(length), _subStreams(subStreams), _stride((length + 0xf) & 0xfffffff0), _name(name)
 {
     Allocate();   
 }
 
 template <typename T>
-CUDAStream<T>::CUDAStream(int length, int subStreams) : _length(length), _subStreams(subStreams), _stride((length + 0xf) & 0xfffffff0)
+CUDAStream<T>::CUDAStream(int length, int subStreams, std::string name) : _length(length), _subStreams(subStreams), _stride((length + 0xf) & 0xfffffff0), _name(name)
 {
     Allocate();   
 }
@@ -129,7 +131,7 @@ void CUDAStream<T>::Allocate()
     _pSysData =     new T[_subStreams * _stride];
 
     status = cudaMalloc((void **) &_pDevData, _stride * _subStreams * sizeof(T));
-    RTERROR(status, "cudaMalloc CUDAStream::Allocate failed");
+    RTERROR(status, (_name+": cudaMalloc in CUDAStream::Allocate failed").c_str());
 
     for (unsigned int i = 0; i < _subStreams; i++)
     {
@@ -149,7 +151,7 @@ void CUDAStream<T>::Deallocate()
     delete[] _pSysData;
     _pSysData = NULL;
     status = cudaFree(_pDevData);
-    RTERROR(status, "cudaFree CUDAStream::Deallocate failed");    
+    RTERROR(status, (_name+": cudaFree in CUDAStream::Deallocate failed").c_str());
 }
 
 template <typename T>
@@ -157,7 +159,7 @@ void CUDAStream<T>::Upload()
 {
     cudaError_t status;
     status = cudaMemcpy(_pDevData, _pSysData, _stride * _subStreams * sizeof(T), cudaMemcpyHostToDevice);
-    RTERROR(status, "cudaMemcpy CUDAStream::Upload failed");
+    RTERROR(status, (_name+": cudaMemcpy in CUDAStream::Upload failed").c_str());
 }
 
 template <typename T>
@@ -165,7 +167,7 @@ void CUDAStream<T>::Download()
 {
     cudaError_t status;
     status = cudaMemcpy(_pSysData, _pDevData, _stride * _subStreams * sizeof(T), cudaMemcpyDeviceToHost);
-    RTERROR(status, "cudaMemcpy CUDAStream::Download failed");
+    RTERROR(status, (_name+": cudaMemcpy in CUDAStream::Download failed").c_str());
 }
 
 template <typename T>
@@ -210,6 +212,12 @@ void CUDAStream<T>::Collapse(unsigned int newstreams, unsigned int interleave)
     delete[] pTemp;
 }
 
+template <typename T>
+T& CUDAStream<T>::operator[](int index)
+{
+    return _pSysData[index];
+}
+
 static const unsigned int GRID = 32;
 static const unsigned int GRIDBITS = 5;
 static const int G8X_NONBOND_THREADS_PER_BLOCK          = 256;

platforms/cuda/tests/TestCudaNonbondedForce.cpp

@@ -428,8 +428,8 @@ void testBlockInteractions(bool periodic) {
     data.gpu->psGridBoundingBox->Download();
     data.gpu->psGridCenter->Download();
     for (int i = 0; i < numBlocks; i++) {
-        float4 gridSize = data.gpu->psGridBoundingBox->_pSysData[i];
-        float4 center = data.gpu->psGridCenter->_pSysData[i];
+        float4 gridSize = (*data.gpu->psGridBoundingBox)[i];
+        float4 center = (*data.gpu->psGridCenter)[i];
         if (periodic) {
             ASSERT(gridSize.x < 0.5*boxSize);
             ASSERT(gridSize.y < 0.5*boxSize);
@@ -437,7 +437,7 @@ void testBlockInteractions(bool periodic) {
         }
         float minx = 0.0, maxx = 0.0, miny = 0.0, maxy = 0.0, minz = 0.0, maxz = 0.0, radius = 0.0;
         for (int j = 0; j < blockSize; j++) {
-            float4 pos = data.gpu->psPosq4->_pSysData[i*blockSize+j];
+            float4 pos = (*data.gpu->psPosq4)[i*blockSize+j];
             float dx = pos.x-center.x;
             float dy = pos.y-center.y;
             float dz = pos.z-center.z;
@@ -467,7 +467,7 @@ void testBlockInteractions(bool periodic) {
     // Verify that interactions were identified correctly.
 
     data.gpu->psInteractionCount->Download();
-    int numWithInteractions = data.gpu->psInteractionCount->_pSysData[0];
+    int numWithInteractions = (*data.gpu->psInteractionCount)[0];
     vector<bool> hasInteractions(data.gpu->sim.workUnits, false);
     data.gpu->psInteractingWorkUnit->Download();
     data.gpu->psInteractionFlag->Download();
@@ -475,7 +475,7 @@ void testBlockInteractions(bool periodic) {
     const unsigned int grid = data.gpu->grid;
     const unsigned int dim = (atoms+(grid-1))/grid;
     for (int i = 0; i < numWithInteractions; i++) {
-        unsigned int workUnit = data.gpu->psInteractingWorkUnit->_pSysData[i];
+        unsigned int workUnit = (*data.gpu->psInteractingWorkUnit)[i];
         unsigned int x = (workUnit >> 17);
         unsigned int y = ((workUnit >> 2) & 0x7fff);
         int tile = (x > y ? x+y*dim-y*(y+1)/2 : y+x*dim-x*(x+1)/2);
@@ -483,10 +483,10 @@ void testBlockInteractions(bool periodic) {
 
         // Make sure this tile really should have been flagged based on bounding volumes.
 
-        float4 gridSize1 = data.gpu->psGridBoundingBox->_pSysData[x];
-        float4 gridSize2 = data.gpu->psGridBoundingBox->_pSysData[y];
-        float4 center1 = data.gpu->psGridCenter->_pSysData[x];
-        float4 center2 = data.gpu->psGridCenter->_pSysData[y];
+        float4 gridSize1 = (*data.gpu->psGridBoundingBox)[x];
+        float4 gridSize2 = (*data.gpu->psGridBoundingBox)[y];
+        float4 center1 = (*data.gpu->psGridCenter)[x];
+        float4 center2 = (*data.gpu->psGridCenter)[y];
         float dx = center1.x-center2.x;
         float dy = center1.y-center2.y;
         float dz = center1.z-center2.z;
@@ -502,12 +502,12 @@ void testBlockInteractions(bool periodic) {
 
         // Check the interaction flags.
 
-        unsigned int flags = data.gpu->psInteractionFlag->_pSysData[i];
+        unsigned int flags = (*data.gpu->psInteractionFlag)[i];
         for (int atom2 = 0; atom2 < 32; atom2++) {
             if ((flags & 1) == 0) {
-                float4 pos2 = data.gpu->psPosq4->_pSysData[y*blockSize+atom2];
+                float4 pos2 = (*data.gpu->psPosq4)[y*blockSize+atom2];
                 for (int atom1 = 0; atom1 < blockSize; ++atom1) {
-                    float4 pos1 = data.gpu->psPosq4->_pSysData[x*blockSize+atom1];
+                    float4 pos1 = (*data.gpu->psPosq4)[x*blockSize+atom1];
                     float dx = pos2.x-pos1.x;
                     float dy = pos2.y-pos1.y;
                     float dz = pos2.z-pos1.z;
@@ -536,13 +536,13 @@ void testBlockInteractions(bool periodic) {
     data.gpu->psWorkUnit->Download();
     for (int i = 0; i < hasInteractions.size(); i++)
         if (!hasInteractions[i]) {
-            unsigned int workUnit = data.gpu->psWorkUnit->_pSysData[i];
+            unsigned int workUnit = (*data.gpu->psWorkUnit)[i];
             unsigned int x = (workUnit >> 17);
             unsigned int y = ((workUnit >> 2) & 0x7fff);
             for (int atom1 = 0; atom1 < blockSize; ++atom1) {
-                float4 pos1 = data.gpu->psPosq4->_pSysData[x*blockSize+atom1];
+                float4 pos1 = (*data.gpu->psPosq4)[x*blockSize+atom1];
                 for (int atom2 = 0; atom2 < blockSize; ++atom2) {
-                    float4 pos2 = data.gpu->psPosq4->_pSysData[y*blockSize+atom2];
+                    float4 pos2 = (*data.gpu->psPosq4)[y*blockSize+atom2];
                     float dx = pos1.x-pos2.x;
                     float dy = pos1.y-pos2.y;
                     float dz = pos1.z-pos2.z;