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tsoc
openmm
Commits
ce348cdc
Commit
ce348cdc
authored
Aug 19, 2015
by
peastman
Browse files
Removed some double precision constants
parent
72ab8864
Changes
1
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1 changed file
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4 additions
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4 deletions
+4
-4
plugins/amoeba/platforms/cuda/src/kernels/pmeMultipoleElectrostatics.cu
.../platforms/cuda/src/kernels/pmeMultipoleElectrostatics.cu
+4
-4
No files found.
plugins/amoeba/platforms/cuda/src/kernels/pmeMultipoleElectrostatics.cu
View file @
ce348cdc
...
...
@@ -184,8 +184,8 @@ __device__ void computeOneInteraction(AtomData& atom1, AtomData& atom2, bool has
real
dthole_c
=
1
-
expau3
*
(
1
+
1.5
f
*
au3
);
real
dthole_d0
=
1
-
expau3
*
(
1
+
au3
+
1.5
f
*
a2u6
);
real
dthole_d1
=
1
-
expau3
*
(
1
+
au3
);
real
dthole_q0
=
1
-
expau3
*
(
1
+
au3
+
0.25
*
a2u6
+
0.75
*
a3u9
);
real
dthole_q1
=
1
-
expau3
*
(
1
+
au3
+
0.75
*
a2u6
);
real
dthole_q0
=
1
-
expau3
*
(
1
+
au3
+
0.25
f
*
a2u6
+
0.75
f
*
a3u9
);
real
dthole_q1
=
1
-
expau3
*
(
1
+
au3
+
0.75
f
*
a2u6
);
// Now we compute the (attenuated) Coulomb operator and its derivatives, contracted with
// permanent moments and induced dipoles. Note that the coefficient of the permanent force
...
...
@@ -265,7 +265,7 @@ __device__ void computeOneInteraction(AtomData& atom1, AtomData& atom2, bool has
// C-Q terms (m=0)
ePermCoef
=
(
mScale
+
bVec
[
3
])
*
rInvVec
[
3
];
dPermCoef
=
-
((
real
)
1
/
3
)
*
rInvVec
[
4
]
*
(
4.5
*
(
mScale
+
bVec
[
3
])
+
2
*
alphaRVec
[
5
]
*
X
);
dPermCoef
=
-
((
real
)
1
/
3
)
*
rInvVec
[
4
]
*
(
4.5
f
*
(
mScale
+
bVec
[
3
])
+
2
*
alphaRVec
[
5
]
*
X
);
Vij
[
0
]
+=
ePermCoef
*
qiQJ
[
4
];
Vji
[
4
]
=
ePermCoef
*
qiQI
[
0
];
VijR
[
0
]
+=
dPermCoef
*
qiQJ
[
4
];
...
...
@@ -353,7 +353,7 @@ __device__ void computeOneInteraction(AtomData& atom1, AtomData& atom2, bool has
VjiR
[
6
]
+=
dPermCoef
*
qiQI
[
6
];
// Q-Q terms (m=2)
ePermCoef
=
rInvVec
[
5
]
*
(
mScale
+
bVec
[
4
]
-
fourOverFifteen
*
alphaRVec
[
5
]
*
X
);
dPermCoef
=
-
2.5
*
(
mScale
+
bVec
[
4
])
*
rInvVec
[
6
];
dPermCoef
=
-
2.5
f
*
(
mScale
+
bVec
[
4
])
*
rInvVec
[
6
];
Vij
[
7
]
=
ePermCoef
*
qiQJ
[
7
];
Vji
[
7
]
=
ePermCoef
*
qiQI
[
7
];
VijR
[
7
]
=
dPermCoef
*
qiQJ
[
7
];
...
...
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