GROMACS development

10/17/2017

09:48 PM GROMACS Bug #2274: Mega - Flops accounting

David van der Spoel wrote:
> The relevant field in ifunc.cpp is 0 for F_POLARIZE and F_ANHARM_POL, this is used to i...

09:47 PM GROMACS Feature #2259: clang CUDA compilation

Szilárd Páll wrote:
> Aleksei Iupinov wrote:
> > More like "we should make Jenkins create Redmine issues on any new...

09:37 PM GROMACS Bug #2274: Mega - Flops accounting

I'm not sure if we have a relevant category to which accumulate? David or Justin, do you happen to know?

10/16/2017

08:12 AM GROMACS Revision f87bebd9: Merge branch release-2016

Change-Id: Ia56e987f52e4dee425b12b02940ad9ca18d0c13a

10/15/2017

09:56 PM GROMACS Feature #2116 (Resolved): Intel compilers 16 + gcc 5 incompatilibity

Applied in changeset commit:9ba0cb8efba7c838d49d6c958c85463250ffaef3.

10/13/2017

06:44 PM GROMACS Bug #2273 (New): CUDA CC 2.0 issue

Using either master HEAD, release-2016 HEAD, or tag v2016:
If I target compute and sm 20 (with @-DGMX_CUDA_TARGE...

05:44 PM GROMACS Bug #2264: Changes in bonded interactions are not considered in expanded ensemble simulations

Sebastian, can you please share e.g. a tpr that would let us see the problem, and test the fix?

02:43 PM GROMACS Revision 9ba0cb8e: Update tests for C++11 compiler and standard library

We've started using some more features, so broaden the
range of things for which we check at cmake time.
Also made a...

08:31 AM GROMACS Revision 5a463c62: Fix cpuinfo on clang + non-x86

Compilers that pretend to be GCC often define such symbols, and the
support for inline assembly does not compile e.g....

10/11/2017

11:26 PM GROMACS Revision a793886c: Introduced header for communication to/from PME ranks

No functionality changes. This cleans up some structure, and will be
useful for some modernization, use of std::vecto...