Two sets of coefficients for Coulomb FEP PME on GPU

[alexxy/gromacs.git] / src / gromacs / ewald / pme_gpu_3dfft_ocl.cpp

diff --git a/src/gromacs/ewald/pme_gpu_3dfft_ocl.cpp b/src/gromacs/ewald/pme_gpu_3dfft_ocl.cpp
index b341a27b829f166be3791edca6489494521d8363..4ba6649497494df884b6d86868834edb6b527a37 100644 (file)
--- a/src/gromacs/ewald/pme_gpu_3dfft_ocl.cpp
+++ b/src/gromacs/ewald/pme_gpu_3dfft_ocl.cpp
@@ -63,7 +63,7 @@ static void handleClfftError(clfftStatus status, const char* msg)
     }
 }
 
-GpuParallel3dFft::GpuParallel3dFft(const PmeGpu* pmeGpu)
+GpuParallel3dFft::GpuParallel3dFft(const PmeGpu* pmeGpu, const int gridIndex)
 {
     // Extracting all the data from PME GPU
     std::array<size_t, DIM> realGridSize, realGridSizePadded, complexGridSizePadded;
@@ -82,8 +82,8 @@ GpuParallel3dFft::GpuParallel3dFft(const PmeGpu* pmeGpu)
     }
     cl_context context = pmeGpu->archSpecific->deviceContext_.context();
     deviceStreams_.push_back(pmeGpu->archSpecific->pmeStream_.stream());
-    realGrid_                       = kernelParamsPtr->grid.d_realGrid;
-    complexGrid_                    = kernelParamsPtr->grid.d_fourierGrid;
+    realGrid_                       = kernelParamsPtr->grid.d_realGrid[gridIndex];
+    complexGrid_                    = kernelParamsPtr->grid.d_fourierGrid[gridIndex];
     const bool performOutOfPlaceFFT = pmeGpu->archSpecific->performOutOfPlaceFFT;