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tsoc
openmm
Commits
3c65f15b
Commit
3c65f15b
authored
Aug 08, 2016
by
peastman
Browse files
Fixed segfault related to parameter derivatives
parent
09a05c0a
Changes
2
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platforms/cuda/src/CudaKernels.cpp
platforms/cuda/src/CudaKernels.cpp
+1
-1
platforms/opencl/src/OpenCLKernels.cpp
platforms/opencl/src/OpenCLKernels.cpp
+1
-1
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platforms/cuda/src/CudaKernels.cpp
View file @
3c65f15b
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@@ -3061,7 +3061,7 @@ void CudaCalcCustomGBForceKernel::initialize(const System& system, const CustomG
int elementSize = (cu.getUseDoublePrecision() ? sizeof(double) : sizeof(float));
needEnergyParamDerivs = (force.getNumEnergyParameterDerivatives() > 0);
for (int i = 0; i < force.getNumEnergyParameterDerivatives(); i++) {
dValuedParam.push_back(new CudaParameterSet(cu, force.getNumComputedValues(), cu.getPaddedNumAtoms(), "dValuedParam", true));
dValuedParam.push_back(new CudaParameterSet(cu, force.getNumComputedValues(), cu.getPaddedNumAtoms(), "dValuedParam", true
, cu.getUseDoublePrecision()
));
dValue0dParam.push_back(CudaArray::create<long long>(cu, cu.getPaddedNumAtoms(), "dValue0dParam"));
cu.addAutoclearBuffer(*dValue0dParam.back());
string name = force.getEnergyParameterDerivativeName(i);
...
...
platforms/opencl/src/OpenCLKernels.cpp
View file @
3c65f15b
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@@ -3159,7 +3159,7 @@ void OpenCLCalcCustomGBForceKernel::initialize(const System& system, const Custo
int elementSize = (cl.getUseDoublePrecision() ? sizeof(cl_double) : sizeof(cl_float));
needEnergyParamDerivs = (force.getNumEnergyParameterDerivatives() > 0);
for (int i = 0; i < force.getNumEnergyParameterDerivatives(); i++) {
dValuedParam.push_back(new OpenCLParameterSet(cl, force.getNumComputedValues(), cl.getPaddedNumAtoms(), "dValuedParam", true));
dValuedParam.push_back(new OpenCLParameterSet(cl, force.getNumComputedValues(), cl.getPaddedNumAtoms(), "dValuedParam", true
, cl.getUseDoublePrecision()
));
if (useLong)
dValue0dParam.push_back(OpenCLArray::create<cl_long>(cl, cl.getPaddedNumAtoms(), "dValue0dParam"));
else
...
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