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tsoc
openmm
Commits
036c3ff4
Commit
036c3ff4
authored
Feb 23, 2010
by
Peter Eastman
Browse files
Bug fix (bug 1051)
parent
140081ec
Changes
2
Hide whitespace changes
Inline
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Showing
2 changed files
with
23 additions
and
42 deletions
+23
-42
platforms/cuda/src/kernels/kCalculateCDLJForces.h
platforms/cuda/src/kernels/kCalculateCDLJForces.h
+13
-25
platforms/cuda/src/kernels/kCalculateCDLJObcGbsaForces1.h
platforms/cuda/src/kernels/kCalculateCDLJObcGbsaForces1.h
+10
-17
No files found.
platforms/cuda/src/kernels/kCalculateCDLJForces.h
View file @
036c3ff4
...
@@ -230,22 +230,16 @@ __global__ void METHOD_NAME(kCalculateCDLJ, Forces_kernel)(unsigned int* workUni
...
@@ -230,22 +230,16 @@ __global__ void METHOD_NAME(kCalculateCDLJ, Forces_kernel)(unsigned int* workUni
}
}
// Write results
// Write results
float4
of
;
#ifdef USE_OUTPUT_BUFFER_PER_WARP
#ifdef USE_OUTPUT_BUFFER_PER_WARP
unsigned
int
offset
=
x
+
tgx
+
warp
*
cSim
.
stride
;
unsigned
int
offset
=
x
+
tgx
+
warp
*
cSim
.
stride
;
of
=
cSim
.
pForce4a
[
offset
];
#else
unsigned
int
offset
=
x
+
tgx
+
(
x
>>
GRIDBITS
)
*
cSim
.
stride
;
#endif
float4
of
=
cSim
.
pForce4a
[
offset
];
of
.
x
+=
af
.
x
;
of
.
x
+=
af
.
x
;
of
.
y
+=
af
.
y
;
of
.
y
+=
af
.
y
;
of
.
z
+=
af
.
z
;
of
.
z
+=
af
.
z
;
cSim
.
pForce4a
[
offset
]
=
of
;
cSim
.
pForce4a
[
offset
]
=
of
;
#else
of
.
x
=
af
.
x
;
of
.
y
=
af
.
y
;
of
.
z
=
af
.
z
;
of
.
w
=
0
.
0
f
;
unsigned
int
offset
=
x
+
tgx
+
(
x
>>
GRIDBITS
)
*
cSim
.
stride
;
cSim
.
pForce4a
[
offset
]
=
of
;
#endif
}
}
else
// 100% utilization
else
// 100% utilization
{
{
...
@@ -530,31 +524,25 @@ __global__ void METHOD_NAME(kCalculateCDLJ, Forces_kernel)(unsigned int* workUni
...
@@ -530,31 +524,25 @@ __global__ void METHOD_NAME(kCalculateCDLJ, Forces_kernel)(unsigned int* workUni
// Write results
// Write results
float4
of
;
float4
of
;
#ifdef USE_OUTPUT_BUFFER_PER_WARP
#ifdef USE_OUTPUT_BUFFER_PER_WARP
unsigned
int
offset
=
x
+
tgx
+
warp
*
cSim
.
stride
;
unsigned
int
offset
=
x
+
tgx
+
warp
*
cSim
.
stride
;
#else
unsigned
int
offset
=
x
+
tgx
+
(
y
>>
GRIDBITS
)
*
cSim
.
stride
;
#endif
of
=
cSim
.
pForce4a
[
offset
];
of
=
cSim
.
pForce4a
[
offset
];
of
.
x
+=
af
.
x
;
of
.
x
+=
af
.
x
;
of
.
y
+=
af
.
y
;
of
.
y
+=
af
.
y
;
of
.
z
+=
af
.
z
;
of
.
z
+=
af
.
z
;
cSim
.
pForce4a
[
offset
]
=
of
;
cSim
.
pForce4a
[
offset
]
=
of
;
#ifdef USE_OUTPUT_BUFFER_PER_WARP
offset
=
y
+
tgx
+
warp
*
cSim
.
stride
;
offset
=
y
+
tgx
+
warp
*
cSim
.
stride
;
#else
offset
=
y
+
tgx
+
(
x
>>
GRIDBITS
)
*
cSim
.
stride
;
#endif
of
=
cSim
.
pForce4a
[
offset
];
of
=
cSim
.
pForce4a
[
offset
];
of
.
x
+=
sA
[
threadIdx
.
x
].
fx
;
of
.
x
+=
sA
[
threadIdx
.
x
].
fx
;
of
.
y
+=
sA
[
threadIdx
.
x
].
fy
;
of
.
y
+=
sA
[
threadIdx
.
x
].
fy
;
of
.
z
+=
sA
[
threadIdx
.
x
].
fz
;
of
.
z
+=
sA
[
threadIdx
.
x
].
fz
;
cSim
.
pForce4a
[
offset
]
=
of
;
cSim
.
pForce4a
[
offset
]
=
of
;
#else
of
.
x
=
af
.
x
;
of
.
y
=
af
.
y
;
of
.
z
=
af
.
z
;
of
.
w
=
0
.
0
f
;
unsigned
int
offset
=
x
+
tgx
+
(
y
>>
GRIDBITS
)
*
cSim
.
stride
;
cSim
.
pForce4a
[
offset
]
=
of
;
of
.
x
=
sA
[
threadIdx
.
x
].
fx
;
of
.
y
=
sA
[
threadIdx
.
x
].
fy
;
of
.
z
=
sA
[
threadIdx
.
x
].
fz
;
offset
=
y
+
tgx
+
(
x
>>
GRIDBITS
)
*
cSim
.
stride
;
cSim
.
pForce4a
[
offset
]
=
of
;
#endif
lasty
=
y
;
lasty
=
y
;
}
}
...
...
platforms/cuda/src/kernels/kCalculateCDLJObcGbsaForces1.h
View file @
036c3ff4
...
@@ -278,6 +278,9 @@ __global__ void METHOD_NAME(kCalculateCDLJObcGbsa, Forces1_kernel)(unsigned int*
...
@@ -278,6 +278,9 @@ __global__ void METHOD_NAME(kCalculateCDLJObcGbsa, Forces1_kernel)(unsigned int*
// Write results
// Write results
#ifdef USE_OUTPUT_BUFFER_PER_WARP
#ifdef USE_OUTPUT_BUFFER_PER_WARP
unsigned
int
offset
=
x
+
tgx
+
warp
*
cSim
.
stride
;
unsigned
int
offset
=
x
+
tgx
+
warp
*
cSim
.
stride
;
#else
unsigned
int
offset
=
x
+
tgx
+
(
x
>>
GRIDBITS
)
*
cSim
.
stride
;
#endif
float4
of
=
cSim
.
pForce4a
[
offset
];
float4
of
=
cSim
.
pForce4a
[
offset
];
of
.
x
+=
af
.
x
;
of
.
x
+=
af
.
x
;
of
.
y
+=
af
.
y
;
of
.
y
+=
af
.
y
;
...
@@ -285,11 +288,6 @@ __global__ void METHOD_NAME(kCalculateCDLJObcGbsa, Forces1_kernel)(unsigned int*
...
@@ -285,11 +288,6 @@ __global__ void METHOD_NAME(kCalculateCDLJObcGbsa, Forces1_kernel)(unsigned int*
of
.
w
+=
af
.
w
;
of
.
w
+=
af
.
w
;
cSim
.
pForce4a
[
offset
]
=
of
;
cSim
.
pForce4a
[
offset
]
=
of
;
cSim
.
pBornForce
[
offset
]
=
of
.
w
;
cSim
.
pBornForce
[
offset
]
=
of
.
w
;
#else
unsigned
int
offset
=
x
+
tgx
+
(
x
>>
GRIDBITS
)
*
cSim
.
stride
;
cSim
.
pForce4a
[
offset
]
=
af
;
cSim
.
pBornForce
[
offset
]
=
af
.
w
;
#endif
}
}
else
// 100% utilization
else
// 100% utilization
{
{
...
@@ -662,6 +660,9 @@ __global__ void METHOD_NAME(kCalculateCDLJObcGbsa, Forces1_kernel)(unsigned int*
...
@@ -662,6 +660,9 @@ __global__ void METHOD_NAME(kCalculateCDLJObcGbsa, Forces1_kernel)(unsigned int*
// Write results
// Write results
#ifdef USE_OUTPUT_BUFFER_PER_WARP
#ifdef USE_OUTPUT_BUFFER_PER_WARP
unsigned
int
offset
=
x
+
tgx
+
warp
*
cSim
.
stride
;
unsigned
int
offset
=
x
+
tgx
+
warp
*
cSim
.
stride
;
#else
unsigned
int
offset
=
x
+
tgx
+
(
y
>>
GRIDBITS
)
*
cSim
.
stride
;
#endif
float4
of
=
cSim
.
pForce4a
[
offset
];
float4
of
=
cSim
.
pForce4a
[
offset
];
of
.
x
+=
af
.
x
;
of
.
x
+=
af
.
x
;
of
.
y
+=
af
.
y
;
of
.
y
+=
af
.
y
;
...
@@ -669,7 +670,11 @@ __global__ void METHOD_NAME(kCalculateCDLJObcGbsa, Forces1_kernel)(unsigned int*
...
@@ -669,7 +670,11 @@ __global__ void METHOD_NAME(kCalculateCDLJObcGbsa, Forces1_kernel)(unsigned int*
of
.
w
+=
af
.
w
;
of
.
w
+=
af
.
w
;
cSim
.
pForce4a
[
offset
]
=
of
;
cSim
.
pForce4a
[
offset
]
=
of
;
cSim
.
pBornForce
[
offset
]
=
of
.
w
;
cSim
.
pBornForce
[
offset
]
=
of
.
w
;
#ifdef USE_OUTPUT_BUFFER_PER_WARP
offset
=
y
+
tgx
+
warp
*
cSim
.
stride
;
offset
=
y
+
tgx
+
warp
*
cSim
.
stride
;
#else
offset
=
y
+
tgx
+
(
x
>>
GRIDBITS
)
*
cSim
.
stride
;
#endif
of
=
cSim
.
pForce4a
[
offset
];
of
=
cSim
.
pForce4a
[
offset
];
of
.
x
+=
sA
[
threadIdx
.
x
].
fx
;
of
.
x
+=
sA
[
threadIdx
.
x
].
fx
;
of
.
y
+=
sA
[
threadIdx
.
x
].
fy
;
of
.
y
+=
sA
[
threadIdx
.
x
].
fy
;
...
@@ -677,18 +682,6 @@ __global__ void METHOD_NAME(kCalculateCDLJObcGbsa, Forces1_kernel)(unsigned int*
...
@@ -677,18 +682,6 @@ __global__ void METHOD_NAME(kCalculateCDLJObcGbsa, Forces1_kernel)(unsigned int*
of
.
w
+=
sA
[
threadIdx
.
x
].
fb
;
of
.
w
+=
sA
[
threadIdx
.
x
].
fb
;
cSim
.
pForce4a
[
offset
]
=
of
;
cSim
.
pForce4a
[
offset
]
=
of
;
cSim
.
pBornForce
[
offset
]
=
of
.
w
;
cSim
.
pBornForce
[
offset
]
=
of
.
w
;
#else
unsigned
int
offset
=
x
+
tgx
+
(
y
>>
GRIDBITS
)
*
cSim
.
stride
;
cSim
.
pForce4a
[
offset
]
=
af
;
cSim
.
pBornForce
[
offset
]
=
af
.
w
;
af
.
x
=
sA
[
threadIdx
.
x
].
fx
;
af
.
y
=
sA
[
threadIdx
.
x
].
fy
;
af
.
z
=
sA
[
threadIdx
.
x
].
fz
;
af
.
w
=
sA
[
threadIdx
.
x
].
fb
;
offset
=
y
+
tgx
+
(
x
>>
GRIDBITS
)
*
cSim
.
stride
;
cSim
.
pForce4a
[
offset
]
=
af
;
cSim
.
pBornForce
[
offset
]
=
af
.
w
;
#endif
lasty
=
y
;
lasty
=
y
;
}
}
pos
++
;
pos
++
;
...
...
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