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Carsten Kutzner

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02/27/2018

05:03 PM GROMACS Feature #2426 (In Progress): Trajectory analysis tool for functional mode analysis by partial least squares fitting (PLS-FMA)
*What is functional mode analysis?*
Functional mode analysis (FMA) is a technique to identify collective atomic mo...

02/08/2018

05:19 PM GROMACS Bug #2404: Enabling floating point exceptions makes some tests fail
Mark Abraham wrote:
> Swap code has been known to divide by zero (used to be reproducibly broken on bluegene, becaus...

01/08/2018

11:46 AM GROMACS Revision 84cc59e5: Fix a few typos in SIMD documentation
Change-Id: Ia64f936098172eb4e13d3bacf1caa824c43779fc

12/20/2017

03:13 PM GROMACS Revision 40f39bea: Destruct MDModules/force providers prior to calling free_gpu()
With the current code mdModules gets out of scope at the end of mdrunner,
which also triggers the destruction of the ...

12/19/2017

01:58 AM GROMACS Revision c1326cd3: Fix electric field .mdp documentation
Typo accidentally introduced in ca9e2450877d00e49
Change-Id: Idc1bf111b65c4e365aad61b2fb83a447d7c58bfd

12/01/2017

03:00 PM GROMACS Bug #2312: GROMACS-2018 beta-1 does not compile in double with AVX_512
I also get the same error as Mark and Roland with GCC 4.8.5 during cmake.
It turns out I reported the wrong compil...

11/30/2017

06:21 PM GROMACS Bug #2312: GROMACS-2018 beta-1 does not compile in double with AVX_512
Yes, I can confirm that. Just tested with gcc-5.4.0 and 7.2.0, both compile now and pass the SIMD unit tests. I just ...
04:14 PM GROMACS Bug #2312: GROMACS-2018 beta-1 does not compile in double with AVX_512
Sorry, my bad.
Right, now I get another error message (GCC 7.2.0):
[ 70%] Building CXX object src/gromacs/CMak...
02:53 PM GROMACS Bug #2312: GROMACS-2018 beta-1 does not compile in double with AVX_512
Tried also with GCC 7.2.0, with the following result:
[ 70%] Building CXX object src/gromacs/CMakeFiles/libgromacs...
02:49 PM GROMACS Bug #2312: GROMACS-2018 beta-1 does not compile in double with AVX_512
WITH the patch and GCC 5.4.0 I now get:
[ 4%] Building CXX object src/gromacs/CMakeFiles/libgromacs.dir/commandli...

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