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tsoc
openmm
Commits
ce5559f2
Commit
ce5559f2
authored
Sep 30, 2014
by
peastman
Browse files
Fixed uninitialized memory error
parent
b6fcfbd5
Changes
1
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1 changed file
with
6 additions
and
1 deletion
+6
-1
platforms/cpu/src/CpuGBSAOBCForce.cpp
platforms/cpu/src/CpuGBSAOBCForce.cpp
+6
-1
No files found.
platforms/cpu/src/CpuGBSAOBCForce.cpp
View file @
ce5559f2
...
@@ -277,7 +277,7 @@ void CpuGBSAOBCForce::threadComputeForce(ThreadPool& threads, int threadIndex) {
...
@@ -277,7 +277,7 @@ void CpuGBSAOBCForce::threadComputeForce(ThreadPool& threads, int threadIndex) {
fvec4
alpha2_ij
=
radii
*
bornRadii
[
atomJ
];
fvec4
alpha2_ij
=
radii
*
bornRadii
[
atomJ
];
fvec4
D_ij
=
r2
/
(
4.0
f
*
alpha2_ij
);
fvec4
D_ij
=
r2
/
(
4.0
f
*
alpha2_ij
);
fvec4
expTerm
(
expf
(
-
D_ij
[
0
]),
expf
(
-
D_ij
[
1
]),
expf
(
-
D_ij
[
2
]),
expf
(
-
D_ij
[
3
]));
fvec4
expTerm
(
expf
(
-
D_ij
[
0
]),
expf
(
-
D_ij
[
1
]),
expf
(
-
D_ij
[
2
]),
expf
(
-
D_ij
[
3
]));
fvec4
denominator2
=
r2
+
alpha2_ij
*
expTerm
;
fvec4
denominator2
=
r2
+
alpha2_ij
*
expTerm
;
fvec4
denominator
=
sqrt
(
denominator2
);
fvec4
denominator
=
sqrt
(
denominator2
);
fvec4
Gpol
=
(
partialChargeI
*
posJ
[
3
])
/
denominator
;
fvec4
Gpol
=
(
partialChargeI
*
posJ
[
3
])
/
denominator
;
fvec4
dGpol_dr
=
-
Gpol
*
(
1.0
f
-
0.25
f
*
expTerm
)
/
denominator2
;
fvec4
dGpol_dr
=
-
Gpol
*
(
1.0
f
-
0.25
f
*
expTerm
)
/
denominator2
;
...
@@ -338,6 +338,11 @@ void CpuGBSAOBCForce::threadComputeForce(ThreadPool& threads, int threadIndex) {
...
@@ -338,6 +338,11 @@ void CpuGBSAOBCForce::threadComputeForce(ThreadPool& threads, int threadIndex) {
atomz
[
i
]
=
posq
[
4
*
atomIndex
+
2
];
atomz
[
i
]
=
posq
[
4
*
atomIndex
+
2
];
blockMask
[
i
]
=
0xFFFFFFFF
;
blockMask
[
i
]
=
0xFFFFFFFF
;
}
}
for
(
int
i
=
numInBlock
;
i
<
4
;
i
++
)
{
atomx
[
i
]
=
0.0
f
;
atomy
[
i
]
=
0.0
f
;
atomz
[
i
]
=
0.0
f
;
}
fvec4
offsetRadiusI
(
atomRadius
);
fvec4
offsetRadiusI
(
atomRadius
);
fvec4
x
(
atomx
);
fvec4
x
(
atomx
);
fvec4
y
(
atomy
);
fvec4
y
(
atomy
);
...
...
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