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Commit 992c1e31 authored by Peter Eastman's avatar Peter Eastman
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Bug fix

parent 4cebdb5a
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Showing with 1 addition and 2 deletions
plugins/amoeba/platforms/cuda2/src/AmoebaCudaKernels.cpp
View file @ 992c1e31
...@@ -1085,7 +1085,7 @@ void CudaCalcAmoebaMultipoleForceKernel::initialize(const System& system, const ...@@ -1085,7 +1085,7 @@ void CudaCalcAmoebaMultipoleForceKernel::initialize(const System& system, const
defines["ENERGY_SCALE_FACTOR"] = cu.doubleToString(138.9354558456); // DIVIDE BY INNER DIELECTRIC!!! defines["ENERGY_SCALE_FACTOR"] = cu.doubleToString(138.9354558456); // DIVIDE BY INNER DIELECTRIC!!!
if (force.getPolarizationType() == AmoebaMultipoleForce::Direct) if (force.getPolarizationType() == AmoebaMultipoleForce::Direct)
defines["DIRECT_POLARIZATION"] = ""; defines["DIRECT_POLARIZATION"] = "";
double alpha; double alpha = force.getAEwald();
int gridSizeX, gridSizeY, gridSizeZ; int gridSizeX, gridSizeY, gridSizeZ;
if (usePME) { if (usePME) {
vector<int> pmeGridDimension; vector<int> pmeGridDimension;
...@@ -1099,7 +1099,6 @@ void CudaCalcAmoebaMultipoleForceKernel::initialize(const System& system, const ...@@ -1099,7 +1099,6 @@ void CudaCalcAmoebaMultipoleForceKernel::initialize(const System& system, const
gridSizeY = findFFTDimension(gridSizeY); gridSizeY = findFFTDimension(gridSizeY);
gridSizeZ = findFFTDimension(gridSizeZ); gridSizeZ = findFFTDimension(gridSizeZ);
} else { } else {
alpha = force.getAEwald();
gridSizeX = pmeGridDimension[0]; gridSizeX = pmeGridDimension[0];
gridSizeY = pmeGridDimension[1]; gridSizeY = pmeGridDimension[1];
gridSizeZ = pmeGridDimension[2]; gridSizeZ = pmeGridDimension[2];
......
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