Update

platforms/cuda/CMakeLists.txt

@@ -131,4 +131,4 @@ INCLUDE_DIRECTORIES(BEFORE ${CMAKE_CURRENT_SOURCE_DIR}/src)
 
 # SET(FINDCUDA_DIR ${CMAKE_CURRENT_SOURCE_DIR}/cuda-cmake)
 
-SUBDIRS (sharedTarget)
+SUBDIRS (sharedTarget staticTarget)

platforms/cuda/include/CudaKernelFactory.h

@@ -28,6 +28,7 @@
  * -------------------------------------------------------------------------- */
 
 #include "openmm/KernelFactory.h"
+#include "windowsExportCuda.h"
 
 namespace OpenMM {
 
@@ -37,7 +38,7 @@ namespace OpenMM {
 
 class CudaKernelFactory : public KernelFactory {
 public:
-    KernelImpl* createKernelImpl(std::string name, const Platform& platform, ContextImpl& context) const;
+    OPENMMCUDA_EXPORT KernelImpl* createKernelImpl(std::string name, const Platform& platform, ContextImpl& context) const;
 };
 
 } // namespace OpenMM

platforms/cuda/include/CudaPlatform.h

@@ -72,7 +72,7 @@ public:
 
 class CudaPlatform::PlatformData {
 public:
-    PlatformData(_gpuContext* gpu);
+    OPENMMCUDA_EXPORT PlatformData(_gpuContext* gpu);
     _gpuContext* gpu;
     bool removeCM;
     bool hasBonds, hasAngles, hasPeriodicTorsions, hasRB, hasNonbonded, hasCustomNonbonded;

platforms/cuda/sharedTarget/CMakeLists.txt

@@ -3,6 +3,7 @@
 #
 # INCLUDE(${FINDCUDA_DIR}/FindCuda.cmake)
 INCLUDE_DIRECTORIES(${CUDA_INCLUDE})
+SET(CUDA_NVCC_FLAGS "${CUDA_NVCC_FLAGS} -Xcompiler -DOPENMMCUDA_BUILDING_SHARED_LIBRARY")
 LINK_DIRECTORIES(${CUDA_TARGET_LINK})
 FOREACH(subdir ${OPENMM_SOURCE_SUBDIRS})
     FILE(GLOB src_files ${CMAKE_SOURCE_DIR}/platforms/cuda/${subdir}/src/*.cu  ${CMAKE_SOURCE_DIR}/platforms/cuda/${subdir}/src/*/*.cu)

platforms/cuda/src/CudaKernelFactory.cpp

@@ -31,7 +31,7 @@
 
 using namespace OpenMM;
 
-KernelImpl* CudaKernelFactory::createKernelImpl(std::string name, const Platform& platform, ContextImpl& context) const {
+OPENMMCUDA_EXPORT KernelImpl* CudaKernelFactory::createKernelImpl(std::string name, const Platform& platform, ContextImpl& context) const {
     CudaPlatform::PlatformData& data = *static_cast<CudaPlatform::PlatformData*>(context.getPlatformData());
     if (name == CalcForcesAndEnergyKernel::Name())
         return new CudaCalcForcesAndEnergyKernel(name, platform, data);

platforms/cuda/src/CudaKernels.cpp

@@ -767,8 +767,10 @@ void OPENMMCUDA_EXPORT OpenMM::cudaOpenMMInitializeIntegration(const System& sys
     if (!data.hasNonbonded) {
         gpuSetCoulombParameters(gpu, (float) ONE_4PI_EPS0, vector<int>(), vector<float>(), vector<float>(), vector<float>(), vector<char>(), vector<vector<int> >(), NO_CUTOFF);
         gpuSetLJ14Parameters(gpu, (float) ONE_4PI_EPS0, 1.0f, vector<int>(), vector<int>(), vector<float>(), vector<float>(), vector<float>(), vector<float>());
+/*
         if (gpu->bIncludeGBSA || gpu->bIncludeGBVI)
             throw OpenMMException("CudaPlatform requires GBSAOBCForce and GBVIForce to be used with a NonbondedForce");
+*/
     }
     
     // Set masses.

platforms/cuda/src/kernels/cudaKernels.h

@@ -48,7 +48,7 @@ extern void kCalculateCustomTorsionForces(gpuContext gpu);
 extern void kCalculateCustomExternalForces(gpuContext gpu);
 extern void kCalculateCustomNonbondedForces(gpuContext gpu, bool neighborListValid);
 extern void kReduceObcGbsaBornForces(gpuContext gpu);
-extern void kCalculateObcGbsaForces2(gpuContext gpu);
+extern void OPENMMCUDA_EXPORT kCalculateObcGbsaForces2(gpuContext gpu);
 extern void kCalculateGBVIForces2(gpuContext gpu);
 extern void kCalculateLocalForces(gpuContext gpu);
 extern void kCalculateAndersenThermostat(gpuContext gpu);

platforms/cuda/src/kernels/gpu.cpp

@@ -58,6 +58,7 @@ using namespace std;
 // make sure that erf() and erfc() are defined.
 #include "openmm/internal/MSVC_erfc.h"
 #include "openmm/internal/windowsExport.h"
+#include "windowsExportCuda.h"
 
 using OpenMM::OpenMMException;
 using Lepton::Operation;
@@ -1788,7 +1789,7 @@ bool gpuIsAvailable()
 }
 
 extern "C"
-void* gpuInit(int numAtoms, unsigned int device, bool useBlockingSync)
+ void* gpuInit(int numAtoms, unsigned int device, bool useBlockingSync)
 {
     gpuContext gpu = new _gpuContext;
     int LRFSize = 0;

platforms/cuda/src/kernels/gputypes.h

@@ -272,7 +272,7 @@ extern "C"
 void OPENMMCUDA_EXPORT gpuInitializeRandoms(gpuContext gpu);
 
 extern "C"
-void* gpuInit(int numAtoms, unsigned int device = 0, bool useBlockingSync = false);
+OPENMMCUDA_EXPORT void* gpuInit(int numAtoms, unsigned int device = 0, bool useBlockingSync = false);
 
 extern "C"
 void gpuSetLangevinIntegrationParameters(gpuContext gpu, float tau, float deltaT, float temperature, float errorTol);

platforms/cuda/src/kernels/kCalculateObcGbsaBornSum.cu

@@ -133,7 +133,7 @@ void kReduceObcGbsaBornSum_kernel()
     }   
 }
 
-void kReduceObcGbsaBornSum(gpuContext gpu)
+void OPENMMCUDA_EXPORT kReduceObcGbsaBornSum(gpuContext gpu)
 {
 //    printf("kReduceObcGbsaBornSum\n");
     kReduceObcGbsaBornSum_kernel<<<gpu->sim.blocks, 384>>>();
@@ -141,7 +141,7 @@ void kReduceObcGbsaBornSum(gpuContext gpu)
     LAUNCHERROR("kReduceObcGbsaBornSum");
 }
 
-void kCalculateObcGbsaBornSum(gpuContext gpu)
+void OPENMMCUDA_EXPORT kCalculateObcGbsaBornSum(gpuContext gpu)
 {
   //  printf("kCalculateObcgbsaBornSum\n");
     switch (gpu->sim.nonbondedMethod)

platforms/cuda/src/kernels/kCalculateObcGbsaForces2.cu

@@ -99,7 +99,7 @@ void GetCalculateObcGbsaForces2Sim(gpuContext gpu)
 #define METHOD_NAME(a, b) a##PeriodicByWarp##b
 #include "kCalculateObcGbsaForces2.h"
 
-void kCalculateObcGbsaForces2(gpuContext gpu)
+void OPENMMCUDA_EXPORT kCalculateObcGbsaForces2(gpuContext gpu)
 {
     //printf("kCalculateObcGbsaForces2\n");
     switch (gpu->sim.nonbondedMethod)

platforms/cuda/src/kernels/kForces.cu

@@ -39,7 +39,7 @@ using namespace std;
 
 static __constant__ cudaGmxSimulation cSim;
 
-void SetForcesSim(gpuContext gpu)
+void OPENMMCUDA_EXPORT SetForcesSim(gpuContext gpu)
 {
     cudaError_t status;
     status = cudaMemcpyToSymbol(cSim, &gpu->sim, sizeof(cudaGmxSimulation));     
@@ -65,7 +65,7 @@ void kClearForces_kernel()
     }
 }
 
-void kClearForces(gpuContext gpu)
+void OPENMMCUDA_EXPORT kClearForces(gpuContext gpu)
 {
 //    printf("kClearForces\n");
     kClearForces_kernel<<<gpu->sim.blocks, 384>>>();
@@ -279,7 +279,7 @@ void kReduceForces_kernel()
     }   
 }
 
-void kReduceForces(gpuContext gpu)
+void OPENMMCUDA_EXPORT kReduceForces(gpuContext gpu)
 {
  //   printf("kReduceForces\n");
     kReduceForces_kernel<<<gpu->sim.blocks, gpu->sim.bsf_reduce_threads_per_block>>>();

platforms/cuda/staticTarget/CMakeLists.txt

 #
 # Include CUDA related files.
 #
-SET(CUDA_NVCC_BUILD_FLAGS "-DCUDPP_STATIC_LIB" )
-INCLUDE(${FINDCUDA_DIR}/FindCuda.cmake)
+#INCLUDE(${FINDCUDA_DIR}/FindCuda.cmake)
 INCLUDE_DIRECTORIES(${CUDA_INCLUDE})
 LINK_DIRECTORIES(${CUDA_TARGET_LINK})
 FOREACH(subdir ${OPENMM_SOURCE_SUBDIRS})
@@ -21,10 +20,10 @@ CUDA_ADD_LIBRARY(${STATIC_TARGET} STATIC ${SOURCE_FILES} ${SOURCE_INCLUDE_FILES}
 # required for getting OPENMM_EXPORT to be set correctly in 'class OPENMM_EXPORT CudaStreamFactory', ...
 # see OpenMM/openmmapi/include/internal/windowsExport.h for details
 
-SET(CUDA_STATIC_COMPILE_FLAG "-DOPENMMCUDA_BUILDING_STATIC_LIBRARY -DOPENMMCUDA_USE_STATIC_LIBRARIES -DCUDPP_STATIC_LIB")
+SET(CUDA_STATIC_COMPILE_FLAG "-DOPENMMCUDA_BUILDING_STATIC_LIBRARY -DOPENMMCUDA_USE_STATIC_LIBRARIES")
 SET_TARGET_PROPERTIES(${STATIC_TARGET} PROPERTIES COMPILE_FLAGS ${CUDA_STATIC_COMPILE_FLAG})
 
 TARGET_LINK_LIBRARIES(${STATIC_TARGET} optimized ${OPENMM_LIBRARY_NAME}_static)
 TARGET_LINK_LIBRARIES(${STATIC_TARGET} debug ${OPENMM_LIBRARY_NAME}_static_d optimized ${OPENMM_LIBRARY_NAME}_static ${CUFFT_TARGET_LINK})
 
-INSTALL_TARGETS(/lib/plugins RUNTIME_DIRECTORY /lib/plugins ${STATIC_TARGET})
+#INSTALL_TARGETS(/lib/plugins RUNTIME_DIRECTORY /lib/plugins ${STATIC_TARGET})

platforms/reference/src/SimTKUtilities/SimTKOpenMMRealType.h

@@ -23,20 +23,20 @@
  */
 
 
-#ifndef __RealSimTk_H_
-#define __RealSimTk_H__
+#ifndef __RealOpenMMOpenMMSimTk_H_
+#define __RealOpenMMOpenMMSimTk_H__
 
 #include <math.h>
 
-// Set RealOpenMMType to 2 for double precision, 1 for float
+// Set RealOpenMMOpenMMOpenMMType to 2 for double precision, 1 for float
 
-#ifndef RealOpenMMType
-#define RealOpenMMType 2
+#ifndef RealOpenMMOpenMMOpenMMType
+#define RealOpenMMOpenMMOpenMMType 2
 #endif 
 
-#if RealOpenMMType == 1 
+#if RealOpenMMOpenMMOpenMMType == 1 
 
-#define RealOpenMM     float
+#define RealOpenMMOpenMMOpenMM     float
 #define SQRT           sqrtf
 #define POW            powf
 #define SIN            sinf
@@ -67,6 +67,7 @@
 #else
 
 #define RealOpenMM     double
+#define Real           double
 #define SQRT           sqrt
 #define POW            pow
 #define SIN            sin
@@ -143,4 +144,4 @@
 #define ENM2DEBYE         48.0321               /* Convert electron nm to debye */
 #define DEBYE2ENM         0.02081941
 
-#endif // __RealSimTk_H__
+#endif // __RealOpenMMOpenMMSimTk_H__