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openmm
Commits
accc4ccd
"docs-source/developerguide/vscode:/vscode.git/clone" did not exist on "1a67542eef36f3744fad9ceb7a2ac8b90824652b"
Commit
accc4ccd
authored
Aug 04, 2010
by
Mark Friedrichs
Browse files
Mods to quiet gcc (Ubuntu 4.3.3-5ubuntu4)
parent
545a83ee
Changes
7
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7 changed files
with
89 additions
and
67 deletions
+89
-67
plugins/amoeba/platforms/cuda/src/kernels/AmoebaGpu.cpp
plugins/amoeba/platforms/cuda/src/kernels/AmoebaGpu.cpp
+6
-6
plugins/amoeba/platforms/cuda/src/kernels/kCalculateAmoebaCudaElectrostatic.cu
...rms/cuda/src/kernels/kCalculateAmoebaCudaElectrostatic.cu
+1
-1
plugins/amoeba/platforms/cuda/src/kernels/kCalculateAmoebaCudaKirkwood.cu
...latforms/cuda/src/kernels/kCalculateAmoebaCudaKirkwood.cu
+1
-1
plugins/amoeba/platforms/cuda/src/kernels/kCalculateAmoebaCudaKirkwoodEDiff.cu
...rms/cuda/src/kernels/kCalculateAmoebaCudaKirkwoodEDiff.cu
+4
-2
plugins/amoeba/platforms/cuda/src/kernels/kCalculateAmoebaCudaMutualInducedAndGkFields.cu
...c/kernels/kCalculateAmoebaCudaMutualInducedAndGkFields.cu
+2
-0
plugins/amoeba/platforms/cuda/src/kernels/kCalculateAmoebaCudaWcaDispersion.cu
...rms/cuda/src/kernels/kCalculateAmoebaCudaWcaDispersion.cu
+1
-1
plugins/amoeba/platforms/cuda/tests/AmoebaTinkerParameterFile.cpp
...amoeba/platforms/cuda/tests/AmoebaTinkerParameterFile.cpp
+74
-56
No files found.
plugins/amoeba/platforms/cuda/src/kernels/AmoebaGpu.cpp
View file @
accc4ccd
...
...
@@ -504,7 +504,7 @@ void gpuSetAmoebaAngleParameters(amoebaGpuContext amoebaGpu, const std::vector<i
#define DUMP_PARAMETERS 5
#if (DUMP_PARAMETERS > 0 )
if
(
(
i
<
DUMP_PARAMETERS
||
i
>
bond_angles
-
(
DUMP_PARAMETERS
+
1
))
&&
amoebaGpu
->
log
)
fprintf
(
amoebaGpu
->
log
,
"Angles: %5d [%5d %5d %5d
] [%5d
%5d %5d] A=%15.7e k
[%15.7e
%15.7e
]
[%5d %5d %5d]
\n
"
,
i
,
fprintf
(
amoebaGpu
->
log
,
"Angles: %5d [%5d %5d %5d
%5d] [
%5d %5d] A=%15.7e k
=
%15.7e [%5d %5d %5d]
\n
"
,
i
,
(
*
psAngleID1
)[
i
].
x
,
(
*
psAngleID1
)[
i
].
y
,
(
*
psAngleID1
)[
i
].
z
,
(
*
psAngleID1
)[
i
].
w
,
(
*
psAngleID2
)[
i
].
x
,
(
*
psAngleID2
)[
i
].
y
,
(
*
psAngleParameter
)[
i
].
x
,
(
*
psAngleParameter
)[
i
].
y
,
...
...
@@ -564,7 +564,7 @@ void gpuSetAmoebaInPlaneAngleParameters(amoebaGpuContext amoebaGpu, const std::v
#define DUMP_PARAMETERS 5
#if (DUMP_PARAMETERS > 0 )
if
(
(
i
<
DUMP_PARAMETERS
||
i
>
bond_angles
-
(
DUMP_PARAMETERS
+
1
))
&&
amoebaGpu
->
log
)
fprintf
(
amoebaGpu
->
log
,
"InPlaneAngles: %5d [%5d %5d %5d %5d] [%5d %5d %5d %5d] A=%15.7e k
[%15.7e %15.7e %15.7e %15.7e %15.7e]
[%5d %5d %5d %5d]
\n
"
,
i
,
fprintf
(
amoebaGpu
->
log
,
"InPlaneAngles: %5d [%5d %5d %5d %5d] [%5d %5d %5d %5d] A=%15.7e k
=%15.7e
[%5d %5d %5d %5d]
\n
"
,
i
,
(
*
psAngleID1
)[
i
].
x
,
(
*
psAngleID1
)[
i
].
y
,
(
*
psAngleID1
)[
i
].
z
,
(
*
psAngleID1
)[
i
].
w
,
(
*
psAngleID2
)[
i
].
x
,
(
*
psAngleID2
)[
i
].
y
,
(
*
psAngleID2
)[
i
].
z
,
(
*
psAngleID2
)[
i
].
w
,
(
*
psAngleParameter
)[
i
].
x
,
(
*
psAngleParameter
)[
i
].
y
,
...
...
@@ -2100,7 +2100,7 @@ void gpuSetAmoebaVdwParameters( amoebaGpuContext amoebaGpu,
psVdwReductionID
->
_pSysStream
[
0
][
count
].
w
=
ii
;
}
if
(
ivMapping
[
ii
].
size
()
>
3
){
(
void
)
fprintf
(
stderr
,
"Atom %u has %u reductions -- invalid -- aborting"
,
ii
,
ivMapping
[
ii
].
size
()
);
(
void
)
fprintf
(
stderr
,
"Atom %u has %u reductions -- invalid -- aborting"
,
ii
,
static_cast
<
unsigned
int
>
(
ivMapping
[
ii
].
size
()
)
);
exit
(
1
);
}
count
++
;
...
...
@@ -2335,7 +2335,7 @@ void amoebaGpuBuildVdwExclusionList( amoebaGpuContext amoebaGpu, const std::vec
for
(
unsigned
int
ii
=
0
;
ii
<
actualAtoms
;
ii
++
){
bool
error
=
false
;
if
(
exclusions
[
ii
].
size
()
!=
echoExclusions
[
ii
].
size
()
){
(
void
)
fprintf
(
amoebaGpu
->
log
,
"
\n
Atom %6d sz %6u %6u XX
\n
"
,
ii
,
exclusions
[
ii
].
size
(),
echoExclusions
[
ii
].
size
()
);
(
void
)
fprintf
(
amoebaGpu
->
log
,
"
\n
Atom %6d sz %6u %6u XX
\n
"
,
ii
,
static_cast
<
unsigned
int
>
(
exclusions
[
ii
].
size
()
)
,
static_cast
<
unsigned
int
>
(
echoExclusions
[
ii
].
size
()
)
);
error
=
true
;
totalErrors
++
;
}
...
...
@@ -2736,7 +2736,7 @@ static int matchMaps( std::string idString, MapIntFloat* map1, MapIntFloat* map
int
equalSizes
=
1
;
int
error
=
0
;
if
(
map1
->
size
()
!=
map2
->
size
()
){
(
void
)
fprintf
(
log
,
"%s sizes unequal: %u %u
\n
"
,
idString
.
c_str
(),
map1
->
size
(),
map2
->
size
()
);
(
void
)
fprintf
(
log
,
"%s sizes unequal: %u %u
\n
"
,
idString
.
c_str
(),
static_cast
<
unsigned
int
>
(
map1
->
size
()
)
,
static_cast
<
unsigned
int
>
(
map2
->
size
()
)
);
equalSizes
=
0
;
error
++
;
}
...
...
@@ -3713,7 +3713,7 @@ void cudaWriteVectorOfDoubleVectorsToFile( char* fname, std::vector<int>& fileId
// ---------------------------------------------------------------------------------------
FILE
*
filePtr
=
getWriteToFilePtrV
(
fname
,
fileId
);
(
void
)
fprintf
(
filePtr
,
"%u
\n
"
,
outputVector
.
size
()
);
(
void
)
fprintf
(
filePtr
,
"%u
\n
"
,
static_cast
<
unsigned
int
>
(
outputVector
.
size
()
)
);
float
values
[
50
];
for
(
unsigned
int
ii
=
0
;
ii
<
outputVector
.
size
();
ii
++
){
...
...
plugins/amoeba/platforms/cuda/src/kernels/kCalculateAmoebaCudaElectrostatic.cu
View file @
accc4ccd
...
...
@@ -829,7 +829,7 @@ void cudaComputeAmoebaElectrostatic( amoebaGpuContext amoebaGpu )
if
(
gpu
->
bOutputBufferPerWarp
){
(
void
)
fprintf
(
amoebaGpu
->
log
,
"kCalculateAmoebaCudaElectrostaticN2Forces warp: numBlocks=%u numThreads=%u bufferPerWarp=%u atm=%u shrd=%u Ebuf=%u ixnCt=%u workUnits=%u
\n
"
,
(
void
)
fprintf
(
amoebaGpu
->
log
,
"kCalculateAmoebaCudaElectrostaticN2Forces warp: numBlocks=%u numThreads=%u bufferPerWarp=%u atm=%
l
u shrd=%
l
u Ebuf=%u ixnCt=%
l
u workUnits=%u
\n
"
,
amoebaGpu
->
nonbondBlocks
,
threadsPerBlock
,
amoebaGpu
->
bOutputBufferPerWarp
,
sizeof
(
ElectrostaticParticle
),
sizeof
(
ElectrostaticParticle
)
*
threadsPerBlock
,
amoebaGpu
->
energyOutputBuffers
,
(
*
gpu
->
psInteractionCount
)[
0
],
gpu
->
sim
.
workUnits
);
(
void
)
fflush
(
amoebaGpu
->
log
);
...
...
plugins/amoeba/platforms/cuda/src/kernels/kCalculateAmoebaCudaKirkwood.cu
View file @
accc4ccd
...
...
@@ -1971,7 +1971,7 @@ void kCalculateAmoebaKirkwood( amoebaGpuContext amoebaGpu )
if
(
amoebaGpu
->
log
){
(
void
)
fprintf
(
amoebaGpu
->
log
,
"kCalculateAmoebaCudaKirkwood: blcks=%u tds=%u %u bPrWrp=%u atm=%u shrd=%u Ebuf=%u ixnCt=%u workUnits=%u
\n
"
,
(
void
)
fprintf
(
amoebaGpu
->
log
,
"kCalculateAmoebaCudaKirkwood: blcks=%u tds=%u %u bPrWrp=%u atm=%
l
u shrd=%
l
u Ebuf=%u ixnCt=%
l
u workUnits=%u
\n
"
,
amoebaGpu
->
nonbondBlocks
,
threadsPerBlock
,
maxThreads
,
amoebaGpu
->
bOutputBufferPerWarp
,
sizeof
(
KirkwoodParticle
),
sizeof
(
KirkwoodParticle
)
*
threadsPerBlock
,
amoebaGpu
->
energyOutputBuffers
,
(
*
gpu
->
psInteractionCount
)[
0
],
gpu
->
sim
.
workUnits
);
...
...
plugins/amoeba/platforms/cuda/src/kernels/kCalculateAmoebaCudaKirkwoodEDiff.cu
View file @
accc4ccd
...
...
@@ -1031,6 +1031,7 @@ __device__ void calculateKirkwoodEDiffPairIxn_kernel( float4 atomCoordinatesI,
}
#ifdef AMOEBA_DEBUG
__device__
static
int
debugAccumulate
(
unsigned
int
index
,
float4
*
debugArray
,
float
*
field
,
unsigned
int
addMask
,
float
idLabel
)
{
index
+=
cAmoebaSim
.
paddedNumberOfAtoms
;
...
...
@@ -1041,6 +1042,7 @@ __device__ static int debugAccumulate( unsigned int index, float4* debugArray, f
return
index
;
}
#endif
__device__
void
zeroKirkwoodEDiffParticleSharedField
(
struct
KirkwoodEDiffParticle
*
sA
)
{
...
...
@@ -1154,11 +1156,11 @@ void kCalculateAmoebaKirkwoodEDiff( amoebaGpuContext amoebaGpu )
// ---------------------------------------------------------------------------------------
static
const
char
*
methodName
=
"kCalculateAmoebaKirkwoodEDiff"
;
static
unsigned
int
threadsPerBlock
=
0
;
static
int
timestep
=
0
;
timestep
++
;
#ifdef AMOEBA_DEBUG
static
const
char
*
methodName
=
"kCalculateAmoebaKirkwoodEDiff"
;
std
::
vector
<
int
>
fileId
;
fileId
.
resize
(
2
);
fileId
[
0
]
=
timestep
;
...
...
@@ -1201,7 +1203,7 @@ void kCalculateAmoebaKirkwoodEDiff( amoebaGpuContext amoebaGpu )
}
if
(
amoebaGpu
->
log
&&
timestep
==
1
){
(
void
)
fprintf
(
amoebaGpu
->
log
,
"kCalculateAmoebaCudaKirkwoodEDiffN2Forces: numBlocks=%u numThreads=%u bufferPerWarp=%u atm=%u shrd=%u Ebuf=%u ixnCt=%u workUnits=%u
\n
"
,
(
void
)
fprintf
(
amoebaGpu
->
log
,
"kCalculateAmoebaCudaKirkwoodEDiffN2Forces: numBlocks=%u numThreads=%u bufferPerWarp=%u atm=%
l
u shrd=%
l
u Ebuf=%u ixnCt=%
l
u workUnits=%u
\n
"
,
amoebaGpu
->
nonbondBlocks
,
threadsPerBlock
,
amoebaGpu
->
bOutputBufferPerWarp
,
sizeof
(
KirkwoodEDiffParticle
),
sizeof
(
KirkwoodEDiffParticle
)
*
threadsPerBlock
,
amoebaGpu
->
energyOutputBuffers
,
(
*
gpu
->
psInteractionCount
)[
0
],
gpu
->
sim
.
workUnits
);
...
...
plugins/amoeba/platforms/cuda/src/kernels/kCalculateAmoebaCudaMutualInducedAndGkFields.cu
View file @
accc4ccd
...
...
@@ -267,6 +267,7 @@ __device__ void calculateMutualInducedAndGkFieldsGkPairIxn_kernel( float4 atomCo
}
#ifdef AMOEBA_DEBUG
__device__
static
int
debugAccumulate
(
int
index
,
float4
*
debugArray
,
float
*
field
,
unsigned
int
addMask
,
float
idLabel
)
{
index
+=
cAmoebaSim
.
paddedNumberOfAtoms
;
...
...
@@ -277,6 +278,7 @@ __device__ static int debugAccumulate( int index, float4* debugArray, float* fie
return
index
;
}
#endif
#define GK
#include "kCalculateAmoebaCudaMutualInducedParticle.h"
...
...
plugins/amoeba/platforms/cuda/src/kernels/kCalculateAmoebaCudaWcaDispersion.cu
View file @
accc4ccd
...
...
@@ -31,7 +31,7 @@ void GetCalculateAmoebaCudaWcaDispersionSim(amoebaGpuContext amoebaGpu)
gpuContext
gpu
=
amoebaGpu
->
gpuContext
;
status
=
cudaMemcpyFromSymbol
(
&
gpu
->
sim
,
cSim
,
sizeof
(
cudaGmxSimulation
));
fprintf
(
stderr
,
"In GetCalculateAmoebaCudaWcaDispersionSim: %p %u %u
\n
"
,
fprintf
(
stderr
,
"In GetCalculateAmoebaCudaWcaDispersionSim: %p %
l
u %u
\n
"
,
gpu
->
psInteractionCount
->
_pSysStream
[
0
],
gpu
->
psInteractionCount
->
_pSysStream
[
0
][
0
],
gpu
->
sim
.
workUnits
);
RTERROR
(
status
,
"GetCalculateAmoebaCudaWcaDispersionSim: cudaMemcpyFromSymbol: SetSim copy from cSim failed"
);
...
...
plugins/amoeba/platforms/cuda/tests/AmoebaTinkerParameterFile.cpp
View file @
accc4ccd
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