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tsoc
openmm
Commits
67385273
"platforms/cuda2/tests/TestCudaPeriodicTorsionForce.cpp" did not exist on "0e879806cdd38e58b04481ecf7fcd93c44c7dc27"
Commit
67385273
authored
Feb 04, 2016
by
Saurabh Belsare
Browse files
Fixed bug in getTotalDipoles in AmoebaCudaKernels.cpp
parent
18efc03e
Changes
1
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plugins/amoeba/platforms/cuda/src/AmoebaCudaKernels.cpp
plugins/amoeba/platforms/cuda/src/AmoebaCudaKernels.cpp
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plugins/amoeba/platforms/cuda/src/AmoebaCudaKernels.cpp
View file @
67385273
...
...
@@ -1819,7 +1819,7 @@ void CudaCalcAmoebaMultipoleForceKernel::getTotalDipoles(ContextImpl& context, v
dipoles
.
resize
(
numParticles
);
const
vector
<
int
>&
order
=
cu
.
getAtomIndex
();
if
(
cu
.
getUseDoublePrecision
())
{
vector
<
double
>
posqVec
;
vector
<
double
4
>
posqVec
;
vector
<
double
>
labDipoleVec
;
vector
<
double
>
inducedDipoleVec
;
vector
<
double
>
totalDipoleVecX
(
numParticles
);
...
...
@@ -1836,7 +1836,7 @@ void CudaCalcAmoebaMultipoleForceKernel::getTotalDipoles(ContextImpl& context, v
}
}
else
{
vector
<
float
>
posqVec
;
vector
<
float
4
>
posqVec
;
vector
<
float
>
labFramePermanentDipolesVec
;
vector
<
float
>
inducedDipolesVec
;
vector
<
float
>
totalDipoleVecX
(
numParticles
);
...
...
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