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tbgl
tools
arbd
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6bfb27950abb78922330b9c1b65d3c32bc8d50af to 3957571924090b7b6cabbe74847f093c9b532f8e
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tbgl/tools/arbd
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3957571924090b7b6cabbe74847f093c9b532f8e
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Branches
arbd2/feat/pybind
dev-arbd2
ext_FT_rbtype
main
rigidbody
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may24-beta
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tbgl/tools/arbd
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tbgl/tools/arbd
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6bfb27950abb78922330b9c1b65d3c32bc8d50af
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Branches
arbd2/feat/pybind
dev-arbd2
ext_FT_rbtype
main
rigidbody
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may24-beta
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Commits on Source (3)
Fix product potential bonds and angles
· 9e2a912d
cmaffeo2
authored
1 month ago
9e2a912d
Ensure GPUManager.cpp compatible with cuda 12
· fc3de5ec
cmaffeo2
authored
1 month ago
fc3de5ec
Merge remote-tracking branch 'gitlab/main'
· 39575719
cmaffeo2
authored
1 month ago
39575719
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2 changed files
src/Configuration.cpp
+2
-2
2 additions, 2 deletions
src/Configuration.cpp
src/GPUManager.cpp
+6
-0
6 additions, 0 deletions
src/GPUManager.cpp
with
8 additions
and
2 deletions
src/Configuration.cpp
View file @
39575719
...
...
@@ -2093,8 +2093,8 @@ void Configuration::readProductPotentials() {
// Try to match a type
String
n
=
tokenList
[
i
];
n
.
lower
();
if
(
n
==
"bond"
)
{
type
=
DIHEDRAL
;
type_specified
=
true
;
}
else
if
(
n
==
"angle"
)
{
type
=
DIHEDRAL
;
type_specified
=
true
;
}
if
(
n
==
"bond"
)
{
type
=
ΒΟΝ
D
;
type_specified
=
true
;
}
else
if
(
n
==
"angle"
)
{
type
=
ANGLE
;
type_specified
=
true
;
}
else
if
(
n
==
"dihedral"
)
{
type
=
DIHEDRAL
;
type_specified
=
true
;
}
else
if
(
n
==
"vecangle"
)
{
type
=
VECANGLE
;
type_specified
=
true
;
}
else
{
// Not a type, therefore a path to a potential
...
...
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src/GPUManager.cpp
View file @
39575719
...
...
@@ -18,7 +18,13 @@ std::vector<GPU> GPUManager::allGpus, GPUManager::gpus, GPUManager::notimeouts;
GPU
::
GPU
(
unsigned
int
id
)
:
id
(
id
)
{
cudaSetDevice
(
id
);
#ifndef CUDART_VERSION
#error CUDART_VERSION Undefined!
#elif (CUDART_VERSION < 12000)
cudaGetDeviceProperties
(
&
properties
,
id
);
#else
cudaGetDeviceProperties_v2
(
&
properties
,
id
);
#endif
printf
(
"[%d] %s "
,
id
,
properties
.
name
);
if
(
properties
.
kernelExecTimeoutEnabled
)
{
printf
(
"(may timeout) "
);
...
...
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