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tsoc
openmm
Commits
5e6862fd
Commit
5e6862fd
authored
Feb 04, 2016
by
Peter Eastman
Browse files
Fixed error in computing global variables
parent
1085085d
Changes
3
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3 changed files
with
7 additions
and
4 deletions
+7
-4
platforms/cuda/src/CudaKernels.cpp
platforms/cuda/src/CudaKernels.cpp
+2
-2
platforms/opencl/src/OpenCLKernels.cpp
platforms/opencl/src/OpenCLKernels.cpp
+2
-2
tests/TestCustomIntegrator.h
tests/TestCustomIntegrator.h
+3
-0
No files found.
platforms/cuda/src/CudaKernels.cpp
View file @
5e6862fd
...
@@ -6661,12 +6661,12 @@ void CudaIntegrateCustomStepKernel::execute(ContextImpl& context, CustomIntegrat
...
@@ -6661,12 +6661,12 @@ void CudaIntegrateCustomStepKernel::execute(ContextImpl& context, CustomIntegrat
if (cu.getUseDoublePrecision() || cu.getUseMixedPrecision()) {
if (cu.getUseDoublePrecision() || cu.getUseMixedPrecision()) {
double value;
double value;
summedValue->download(&value);
summedValue->download(&value);
g
lobalValue
sDouble
[
stepTarget
[
step
]
.
variableIndex
]
=
value
;
recordG
lobalValue
(value,
stepTarget[step]
)
;
}
}
else {
else {
float value;
float value;
summedValue->download(&value);
summedValue->download(&value);
g
lobalValue
sDouble
[
stepTarget
[
step
]
.
variableIndex
]
=
value
;
recordG
lobalValue
(value,
stepTarget[step]
)
;
}
}
}
}
else if (stepType[step] == CustomIntegrator::UpdateContextState) {
else if (stepType[step] == CustomIntegrator::UpdateContextState) {
...
...
platforms/opencl/src/OpenCLKernels.cpp
View file @
5e6862fd
...
@@ -6939,12 +6939,12 @@ void OpenCLIntegrateCustomStepKernel::execute(ContextImpl& context, CustomIntegr
...
@@ -6939,12 +6939,12 @@ void OpenCLIntegrateCustomStepKernel::execute(ContextImpl& context, CustomIntegr
if
(
cl
.
getUseDoublePrecision
()
||
cl
.
getUseMixedPrecision
())
{
if
(
cl
.
getUseDoublePrecision
()
||
cl
.
getUseMixedPrecision
())
{
double
value
;
double
value
;
summedValue
->
download
(
&
value
);
summedValue
->
download
(
&
value
);
g
lobalValue
sDouble
[
stepTarget
[
step
]
.
variableIndex
]
=
value
;
recordG
lobalValue
(
value
,
stepTarget
[
step
]
)
;
}
}
else
{
else
{
float
value
;
float
value
;
summedValue
->
download
(
&
value
);
summedValue
->
download
(
&
value
);
g
lobalValue
sDouble
[
stepTarget
[
step
]
.
variableIndex
]
=
value
;
recordG
lobalValue
(
value
,
stepTarget
[
step
]
)
;
}
}
}
}
else
if
(
stepType
[
step
]
==
CustomIntegrator
::
UpdateContextState
)
{
else
if
(
stepType
[
step
]
==
CustomIntegrator
::
UpdateContextState
)
{
...
...
tests/TestCustomIntegrator.h
View file @
5e6862fd
...
@@ -391,9 +391,11 @@ void testSum() {
...
@@ -391,9 +391,11 @@ void testSum() {
}
}
CustomIntegrator
integrator
(
0.005
);
CustomIntegrator
integrator
(
0.005
);
integrator
.
addGlobalVariable
(
"ke"
,
0
);
integrator
.
addGlobalVariable
(
"ke"
,
0
);
integrator
.
addGlobalVariable
(
"kecopy"
,
0
);
integrator
.
addComputePerDof
(
"v"
,
"v+dt*f/m"
);
integrator
.
addComputePerDof
(
"v"
,
"v+dt*f/m"
);
integrator
.
addComputePerDof
(
"x"
,
"x+dt*v"
);
integrator
.
addComputePerDof
(
"x"
,
"x+dt*v"
);
integrator
.
addComputeSum
(
"ke"
,
"m*v*v/2"
);
integrator
.
addComputeSum
(
"ke"
,
"m*v*v/2"
);
integrator
.
addComputeGlobal
(
"kecopy"
,
"ke"
);
Context
context
(
system
,
integrator
,
platform
);
Context
context
(
system
,
integrator
,
platform
);
context
.
setPositions
(
positions
);
context
.
setPositions
(
positions
);
...
@@ -402,6 +404,7 @@ void testSum() {
...
@@ -402,6 +404,7 @@ void testSum() {
for
(
int
i
=
0
;
i
<
100
;
++
i
)
{
for
(
int
i
=
0
;
i
<
100
;
++
i
)
{
State
state
=
context
.
getState
(
State
::
Energy
);
State
state
=
context
.
getState
(
State
::
Energy
);
ASSERT_EQUAL_TOL
(
state
.
getKineticEnergy
(),
integrator
.
getGlobalVariable
(
0
),
1e-5
);
ASSERT_EQUAL_TOL
(
state
.
getKineticEnergy
(),
integrator
.
getGlobalVariable
(
0
),
1e-5
);
ASSERT_EQUAL
(
integrator
.
getGlobalVariable
(
0
),
integrator
.
getGlobalVariable
(
1
));
integrator
.
step
(
1
);
integrator
.
step
(
1
);
}
}
}
}
...
...
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