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Szilárd Páll

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08/20/2018

01:30 AM GROMACS Bug #2561: Incorrectly getting "Enabling single compilation unit for the CUDA non-bonded module." when using Cuda 9.0 and gromacs 2018.1
Applied in changeset commit:1982bad52980f9f21ecb6fba1791eb07cb11ce0f.
01:18 AM GROMACS Revision 1982bad5: Disable single compilation unit with CUDA 9.0
CUDA 9.0 does not support CC 2.x, hence even with the default list of
targeted arch, multiple compilation units an be...
12:04 PM GROMACS Bug #2466 (Closed): Compile error on Mac with CUDA support
Switching to "resolved" given that the latest NVIDIA / Apple toolchains eliminates the issue. Feel free to provide fu...
12:01 PM GROMACS Bug #2466: Compile error on Mac with CUDA support
Scott Calabrese Barton wrote:
> I can confirm that 2018.2 compiles well after upgrading CUDA to 9.2.
Thanks for ...

08/17/2018

05:18 PM GROMACS Bug #2614: mdrun can exit with atom moved to far in DD or PME due to too small domains
Berk Hess wrote:
> Note that for systems without T-coupling or T=0 will should think of a better solution than using...

08/16/2018

12:34 PM GROMACS Task #2107: Change to clang-format
Would patching clang-format be feasible (and sustainable) effort for seemingly minor things (like alignment, though a...

08/15/2018

09:43 PM GROMACS Revision 6a897857: Improve GPU detection sanity check error message
When the unexpected condition is triggered some extra info on what type
of error has been left behind after a success...
06:18 PM GROMACS Bug #2578: with PME on GPU, EM setup does not propagate state->x pinning settings
Berk Hess wrote:
> Roland's solution sounds reasonable to me.
>
> The question is what we want to fix and how in ...

08/14/2018

07:03 PM GROMACS Bug #2611 (New): issues with gpu_utils-test with GMX_BUILD_UNITTESTS=OFF and on OSX
Two symptoms point to the same problem source:...
06:57 PM GROMACS Bug #2466 (Feedback wanted): Compile error on Mac with CUDA support
The error does not reproduce with XCode 9.2 + CUDA 9.2 on and up-to-date 10.13 installation. Note that the latest XCo...

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