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Migrate to pocketfft #13

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Migrate to pocketfft #13

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b5a989c
minimum involved to get plugin to compile, tests fail however
aehogan Jul 2, 2025
0b176d6
Migrate fftpack -> pocketfft
aehogan Jul 3, 2025
16d0ce5
Fix bug with uninitialized grid sizes, add pocketfft (here???)
aehogan Jul 3, 2025
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2 changes: 1 addition & 1 deletion CMakeLists.txt
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Original file line number Diff line number Diff line change
Expand Up @@ -3,7 +3,7 @@ PROJECT(MPIDOpenMMPlugin)
# OpenMM MPID Plugin
#----------------------------------------------------

CMAKE_MINIMUM_REQUIRED(VERSION 2.8)
cmake_minimum_required(VERSION 3.17)

# We need to know where OpenMM is installed so we can access the headers and libraries.
SET(OPENMM_DIR "/usr/local/openmm" CACHE PATH "Where OpenMM is installed")
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12 changes: 6 additions & 6 deletions platforms/cuda/src/MPIDCudaKernels.cpp
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Expand Up @@ -443,13 +443,13 @@ void CudaCalcMPIDForceKernel::initialize(const System& system, const MPIDForce&
nb.setEwaldErrorTolerance(force.getEwaldErrorTolerance());
nb.setCutoffDistance(force.getCutoffDistance());
NonbondedForceImpl::calcPMEParameters(system, nb, alpha, gridSizeX, gridSizeY, gridSizeZ, false);
gridSizeX = CudaFFT3D::findLegalDimension(gridSizeX);
gridSizeY = CudaFFT3D::findLegalDimension(gridSizeY);
gridSizeZ = CudaFFT3D::findLegalDimension(gridSizeZ);
gridSizeX = cu.findLegalFFTDimension(gridSizeX);
gridSizeY = cu.findLegalFFTDimension(gridSizeY);
gridSizeZ = cu.findLegalFFTDimension(gridSizeZ);
} else {
gridSizeX = CudaFFT3D::findLegalDimension(nx);
gridSizeY = CudaFFT3D::findLegalDimension(ny);
gridSizeZ = CudaFFT3D::findLegalDimension(nz);
gridSizeX = cu.findLegalFFTDimension(nx);
gridSizeY = cu.findLegalFFTDimension(ny);
gridSizeZ = cu.findLegalFFTDimension(nz);
}
defines["EWALD_ALPHA"] = cu.doubleToString(alpha);
defines["SQRT_PI"] = cu.doubleToString(sqrt(M_PI));
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