Bug fixes

platforms/cuda/tests/TestCudaEwald.cpp

@@ -208,7 +208,6 @@ void testErrorTolerance(NonbondedForce::NonbondedMethod method) {
     }
     force->setNonbondedMethod(method);
     CudaPlatform platform;
-    VerletIntegrator integrator(0.01);
 
     // For various values of the cutoff and error tolerance, see if the actual error is reasonable.
 
@@ -218,6 +217,7 @@ void testErrorTolerance(NonbondedForce::NonbondedMethod method) {
         double norm = 0.0;
         for (double tol = 5e-5; tol < 1e-3; tol *= 2.0) {
             force->setEwaldErrorTolerance(tol);
+            VerletIntegrator integrator(0.01);
             Context context(system, integrator, platform);
             context.setPositions(positions);
             State state = context.getState(State::Forces);

platforms/opencl/src/kernels/pme.cl

@@ -84,7 +84,7 @@ __kernel void updateBsplines(__global float4* posq, __global float4* pmeBsplineT
 __kernel void gridSpreadCharge(__global float2* pmeAtomGridIndex, __global int* pmeAtomRange, __global float2* pmeGrid, __global float4* pmeBsplineTheta) {
     unsigned int numGridPoints = GRID_SIZE_X*GRID_SIZE_Y*GRID_SIZE_Z;
     for (int gridIndex = get_global_id(0); gridIndex < numGridPoints; gridIndex += get_global_size(0)) {
-        int3 gridPoint;
+        int4 gridPoint;
         gridPoint.x = gridIndex/(GRID_SIZE_Y*GRID_SIZE_Z);
         int remainder = gridIndex-gridPoint.x*GRID_SIZE_Y*GRID_SIZE_Z;
         gridPoint.y = remainder/GRID_SIZE_Z;
@@ -145,7 +145,7 @@ __kernel void reciprocalConvolution(__global float2* pmeGrid, __global float* en
 
 __kernel void gridInterpolateForce(__global float4* posq, __global float4* forceBuffers, __global float4* pmeBsplineTheta, __global float4* pmeBsplineDTheta, __global float2* pmeGrid) {
     for (int atom = get_global_id(0); atom < NUM_ATOMS; atom += get_global_size(0)) {
-        float3 force = 0.0f;
+        float4 force = 0.0f;
         float4 pos = posq[atom];
         float4 t = (float4) ((pos.x/PERIODIC_BOX_SIZE_X+1.0f)*GRID_SIZE_X,
                              (pos.y/PERIODIC_BOX_SIZE_Y+1.0f)*GRID_SIZE_Y,

platforms/opencl/src/kernels/sort.cl

@@ -114,7 +114,7 @@ __kernel void sortBuckets(__global TYPE* data, __global TYPE* buckets, int numBu
         if (length <= get_local_size(0)) {
             // Load the data into local memory.
 
-            buffer[get_local_id(0)] = (get_local_id(0) < length ? buckets[startIndex+get_local_id(0)] : MAXFLOAT);
+            buffer[get_local_id(0)] = (get_local_id(0) < length ? buckets[startIndex+get_local_id(0)] : (TYPE) MAXFLOAT);
             barrier(CLK_LOCAL_MEM_FENCE);
 
             // Perform a bitonic sort in local memory.

platforms/opencl/tests/TestOpenCLEwald.cpp

@@ -207,7 +207,6 @@ void testErrorTolerance(NonbondedForce::NonbondedMethod method) {
     }
     force->setNonbondedMethod(method);
     OpenCLPlatform platform;
-    VerletIntegrator integrator(0.01);
 
     // For various values of the cutoff and error tolerance, see if the actual error is reasonable.
 
@@ -217,6 +216,7 @@ void testErrorTolerance(NonbondedForce::NonbondedMethod method) {
         double norm = 0.0;
         for (double tol = 5e-5; tol < 1e-3; tol *= 2.0) {
             force->setEwaldErrorTolerance(tol);
+            VerletIntegrator integrator(0.01);
             Context context(system, integrator, platform);
             context.setPositions(positions);
             State state = context.getState(State::Forces);

platforms/reference/tests/TestReferenceEwald.cpp

@@ -320,7 +320,6 @@ void testErrorTolerance(NonbondedForce::NonbondedMethod method) {
     }
     force->setNonbondedMethod(method);
     ReferencePlatform platform;
-    VerletIntegrator integrator(0.01);
 
     // For various values of the cutoff and error tolerance, see if the actual error is reasonable.
 
@@ -330,6 +329,7 @@ void testErrorTolerance(NonbondedForce::NonbondedMethod method) {
         double norm = 0.0;
         for (double tol = 5e-5; tol < 1e-3; tol *= 2.0) {
             force->setEwaldErrorTolerance(tol);
+            VerletIntegrator integrator(0.01);
             Context context(system, integrator, platform);
             context.setPositions(positions);
             State state = context.getState(State::Forces);