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tsoc
openmm
Commits
f477b106
Unverified
Commit
f477b106
authored
Nov 15, 2021
by
Peter Eastman
Committed by
GitHub
Nov 15, 2021
Browse files
Fixed an inconsistency in data type (#3330)
parent
fd1cfdd6
Changes
1
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platforms/cuda/src/CudaKernels.cpp
platforms/cuda/src/CudaKernels.cpp
+1
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platforms/cuda/src/CudaKernels.cpp
View file @
f477b106
...
@@ -1146,7 +1146,7 @@ double CudaCalcNonbondedForceKernel::execute(ContextImpl& context, bool includeF
...
@@ -1146,7 +1146,7 @@ double CudaCalcNonbondedForceKernel::execute(ContextImpl& context, bool includeF
}
}
double
energy
=
(
includeReciprocal
?
ewaldSelfEnergy
:
0.0
);
double
energy
=
(
includeReciprocal
?
ewaldSelfEnergy
:
0.0
);
if
(
recomputeParams
||
hasOffsets
)
{
if
(
recomputeParams
||
hasOffsets
)
{
bool
computeSelfEnergy
=
(
includeEnergy
&&
includeReciprocal
);
int
computeSelfEnergy
=
(
includeEnergy
&&
includeReciprocal
);
int
numAtoms
=
cu
.
getPaddedNumAtoms
();
int
numAtoms
=
cu
.
getPaddedNumAtoms
();
vector
<
void
*>
paramsArgs
=
{
&
cu
.
getEnergyBuffer
().
getDevicePointer
(),
&
computeSelfEnergy
,
&
globalParams
.
getDevicePointer
(),
&
numAtoms
,
vector
<
void
*>
paramsArgs
=
{
&
cu
.
getEnergyBuffer
().
getDevicePointer
(),
&
computeSelfEnergy
,
&
globalParams
.
getDevicePointer
(),
&
numAtoms
,
&
baseParticleParams
.
getDevicePointer
(),
&
cu
.
getPosq
().
getDevicePointer
(),
&
charges
.
getDevicePointer
(),
&
sigmaEpsilon
.
getDevicePointer
(),
&
baseParticleParams
.
getDevicePointer
(),
&
cu
.
getPosq
().
getDevicePointer
(),
&
charges
.
getDevicePointer
(),
&
sigmaEpsilon
.
getDevicePointer
(),
...
...
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