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tsoc
openmm
Commits
992c1e31
Commit
992c1e31
authored
Aug 27, 2012
by
Peter Eastman
Browse files
Bug fix
parent
4cebdb5a
Changes
1
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plugins/amoeba/platforms/cuda2/src/AmoebaCudaKernels.cpp
plugins/amoeba/platforms/cuda2/src/AmoebaCudaKernels.cpp
+1
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plugins/amoeba/platforms/cuda2/src/AmoebaCudaKernels.cpp
View file @
992c1e31
...
...
@@ -1085,7 +1085,7 @@ void CudaCalcAmoebaMultipoleForceKernel::initialize(const System& system, const
defines
[
"ENERGY_SCALE_FACTOR"
]
=
cu
.
doubleToString
(
138.9354558456
);
// DIVIDE BY INNER DIELECTRIC!!!
if
(
force
.
getPolarizationType
()
==
AmoebaMultipoleForce
::
Direct
)
defines
[
"DIRECT_POLARIZATION"
]
=
""
;
double
alpha
;
double
alpha
=
force
.
getAEwald
()
;
int
gridSizeX
,
gridSizeY
,
gridSizeZ
;
if
(
usePME
)
{
vector
<
int
>
pmeGridDimension
;
...
...
@@ -1099,7 +1099,6 @@ void CudaCalcAmoebaMultipoleForceKernel::initialize(const System& system, const
gridSizeY
=
findFFTDimension
(
gridSizeY
);
gridSizeZ
=
findFFTDimension
(
gridSizeZ
);
}
else
{
alpha
=
force
.
getAEwald
();
gridSizeX
=
pmeGridDimension
[
0
];
gridSizeY
=
pmeGridDimension
[
1
];
gridSizeZ
=
pmeGridDimension
[
2
];
...
...
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