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tsoc
openmm
Commits
69d3772b
Unverified
Commit
69d3772b
authored
Feb 16, 2022
by
Peter Eastman
Committed by
GitHub
Feb 16, 2022
Browse files
Don't use compareInt2LargeSIMD() with no cutoff (#3464)
parent
21072f26
Changes
1
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platforms/opencl/src/OpenCLNonbondedUtilities.cpp
platforms/opencl/src/OpenCLNonbondedUtilities.cpp
+1
-1
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platforms/opencl/src/OpenCLNonbondedUtilities.cpp
View file @
69d3772b
...
@@ -227,7 +227,7 @@ void OpenCLNonbondedUtilities::initialize(const System& system) {
...
@@ -227,7 +227,7 @@ void OpenCLNonbondedUtilities::initialize(const System& system) {
vector
<
mm_int2
>
exclusionTilesVec
;
vector
<
mm_int2
>
exclusionTilesVec
;
for
(
set
<
pair
<
int
,
int
>
>::
const_iterator
iter
=
tilesWithExclusions
.
begin
();
iter
!=
tilesWithExclusions
.
end
();
++
iter
)
for
(
set
<
pair
<
int
,
int
>
>::
const_iterator
iter
=
tilesWithExclusions
.
begin
();
iter
!=
tilesWithExclusions
.
end
();
++
iter
)
exclusionTilesVec
.
push_back
(
mm_int2
(
iter
->
first
,
iter
->
second
));
exclusionTilesVec
.
push_back
(
mm_int2
(
iter
->
first
,
iter
->
second
));
sort
(
exclusionTilesVec
.
begin
(),
exclusionTilesVec
.
end
(),
context
.
getSIMDWidth
()
<=
32
?
compareInt2
:
compareInt2LargeSIMD
);
sort
(
exclusionTilesVec
.
begin
(),
exclusionTilesVec
.
end
(),
context
.
getSIMDWidth
()
<=
32
||
!
useCutoff
?
compareInt2
:
compareInt2LargeSIMD
);
exclusionTiles
.
initialize
<
mm_int2
>
(
context
,
exclusionTilesVec
.
size
(),
"exclusionTiles"
);
exclusionTiles
.
initialize
<
mm_int2
>
(
context
,
exclusionTilesVec
.
size
(),
"exclusionTiles"
);
exclusionTiles
.
upload
(
exclusionTilesVec
);
exclusionTiles
.
upload
(
exclusionTilesVec
);
map
<
pair
<
int
,
int
>
,
int
>
exclusionTileMap
;
map
<
pair
<
int
,
int
>
,
int
>
exclusionTileMap
;
...
...
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