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Commit 52c7e744 authored by Andy Simmonett's avatar Andy Simmonett Committed by GitHub
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Merge pull request #3 from peastman/ljpme 

Bug fix to CUDA dispersion PME
parents 6b586f76 d326d15d
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Showing with 2 additions and 2 deletions
platforms/cuda/src/CudaKernels.cpp
View file @ 52c7e744
...@@ -2175,13 +2175,13 @@ double CudaCalcNonbondedForceKernel::execute(ContextImpl& context, bool includeF ...@@ -2175,13 +2175,13 @@ double CudaCalcNonbondedForceKernel::execute(ContextImpl& context, bool includeF
if (includeEnergy) { if (includeEnergy) {
void* computeEnergyArgs[] = {&reciprocalPmeGrid->getDevicePointer(), usePmeStream ? &pmeEnergyBuffer->getDevicePointer() : &cu.getEnergyBuffer().getDevicePointer(), void* computeEnergyArgs[] = {&reciprocalPmeGrid->getDevicePointer(), usePmeStream ? &pmeEnergyBuffer->getDevicePointer() : &cu.getEnergyBuffer().getDevicePointer(),
&pmeBsplineModuliX->getDevicePointer(), &pmeBsplineModuliY->getDevicePointer(), &pmeBsplineModuliZ->getDevicePointer(), &pmeDispersionBsplineModuliX->getDevicePointer(), &pmeDispersionBsplineModuliY->getDevicePointer(), &pmeDispersionBsplineModuliZ->getDevicePointer(),
cu.getPeriodicBoxSizePointer(), recipBoxVectorPointer[0], recipBoxVectorPointer[1], recipBoxVectorPointer[2]}; cu.getPeriodicBoxSizePointer(), recipBoxVectorPointer[0], recipBoxVectorPointer[1], recipBoxVectorPointer[2]};
cu.executeKernel(pmeEvalDispersionEnergyKernel, computeEnergyArgs, dispersionGridSizeX*dispersionGridSizeY*dispersionGridSizeZ); cu.executeKernel(pmeEvalDispersionEnergyKernel, computeEnergyArgs, dispersionGridSizeX*dispersionGridSizeY*dispersionGridSizeZ);
} }
void* convolutionArgs[] = {&reciprocalPmeGrid->getDevicePointer(), &cu.getEnergyBuffer().getDevicePointer(), void* convolutionArgs[] = {&reciprocalPmeGrid->getDevicePointer(), &cu.getEnergyBuffer().getDevicePointer(),
&pmeBsplineModuliX->getDevicePointer(), &pmeBsplineModuliY->getDevicePointer(), &pmeBsplineModuliZ->getDevicePointer(), &pmeDispersionBsplineModuliX->getDevicePointer(), &pmeDispersionBsplineModuliY->getDevicePointer(), &pmeDispersionBsplineModuliZ->getDevicePointer(),
cu.getPeriodicBoxSizePointer(), recipBoxVectorPointer[0], recipBoxVectorPointer[1], recipBoxVectorPointer[2]}; cu.getPeriodicBoxSizePointer(), recipBoxVectorPointer[0], recipBoxVectorPointer[1], recipBoxVectorPointer[2]};
cu.executeKernel(pmeDispersionConvolutionKernel, convolutionArgs, dispersionGridSizeX*dispersionGridSizeY*dispersionGridSizeZ, 256); cu.executeKernel(pmeDispersionConvolutionKernel, convolutionArgs, dispersionGridSizeX*dispersionGridSizeY*dispersionGridSizeZ, 256);
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