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tsoc
openmm
Commits
025ec2f8
Commit
025ec2f8
authored
Jan 14, 2020
by
Peter Eastman
Browse files
Fixed error in BAOAB on CUDA and OpenCL
parent
fd263401
Changes
1
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1 changed file
with
3 additions
and
1 deletion
+3
-1
openmmapi/src/BAOABLangevinIntegrator.cpp
openmmapi/src/BAOABLangevinIntegrator.cpp
+3
-1
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openmmapi/src/BAOABLangevinIntegrator.cpp
View file @
025ec2f8
...
@@ -73,6 +73,7 @@ vector<string> BAOABLangevinIntegrator::getKernelNames() {
...
@@ -73,6 +73,7 @@ vector<string> BAOABLangevinIntegrator::getKernelNames() {
}
}
double
BAOABLangevinIntegrator
::
computeKineticEnergy
()
{
double
BAOABLangevinIntegrator
::
computeKineticEnergy
()
{
forcesAreValid
=
false
;
return
kernel
.
getAs
<
IntegrateBAOABStepKernel
>
().
computeKineticEnergy
(
*
context
,
*
this
);
return
kernel
.
getAs
<
IntegrateBAOABStepKernel
>
().
computeKineticEnergy
(
*
context
,
*
this
);
}
}
...
@@ -84,7 +85,8 @@ void BAOABLangevinIntegrator::step(int steps) {
...
@@ -84,7 +85,8 @@ void BAOABLangevinIntegrator::step(int steps) {
if
(
context
==
NULL
)
if
(
context
==
NULL
)
throw
OpenMMException
(
"This Integrator is not bound to a context!"
);
throw
OpenMMException
(
"This Integrator is not bound to a context!"
);
for
(
int
i
=
0
;
i
<
steps
;
++
i
)
{
for
(
int
i
=
0
;
i
<
steps
;
++
i
)
{
context
->
updateContextState
();
if
(
context
->
updateContextState
())
forcesAreValid
=
false
;
kernel
.
getAs
<
IntegrateBAOABStepKernel
>
().
execute
(
*
context
,
*
this
,
forcesAreValid
);
kernel
.
getAs
<
IntegrateBAOABStepKernel
>
().
execute
(
*
context
,
*
this
,
forcesAreValid
);
}
}
}
}
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