GROMACS development

10/01/2018

08:50 AM GROMACS Task #1852: Remove group scheme

Let's wait until we make the release, but then it's fine. The reason for waiting is that experience tells me we'll ha...

09/30/2018

08:47 PM GROMACS Feature #2641: Possible l-bfgs improvements

I'll let this be open another 2-3 weeks in case there is any feedback, but if it stays silent I'll close it ;-)

09/12/2018

03:16 PM GROMACS Feature #2641: Possible l-bfgs improvements

Just remember that we don't use a minimizer in isolation.
The Gromacs minimizers seem to work just A-OK when used ...

02:41 PM GROMACS Feature #2641 (Rejected): Possible l-bfgs improvements

I don't necessarily think this is an error, and in any case I'm pretty sure it's not in the minimizers.
First, for...

08/15/2018

05:20 PM GROMACS Bug #2397: Difference between single rank and multiple rank when pulling using constraints relative to rest of the system

If it causes silent incorrect results I think we need to add it, patch release or not?

08/14/2018

01:30 PM GROMACS Bug #2588 (Resolved): anyTrue(SimdDIBool) implementation for AVX_256, double precision

Applied in changeset commit:c8e885b41c32fdb3ce0b9dc748819e11de7a8c48.

10:33 AM GROMACS Revision c8e885b4: Fix SIMD anyTrue bug, and add better unit test

The double precision versions could occasionally
miss elements.
Fixes #2588.
Change-Id: Ie033a3af0e5de2520553386806...

08/13/2018

02:52 PM GROMACS Bug #2588 (Fix uploaded): anyTrue(SimdDIBool) implementation for AVX_256, double precision

08/03/2018

02:48 PM GROMACS Task #2539: Support hwloc 2.x.x

I would leave the release branch alone, because every single change we make there comes with the risk of introducing ...

06/13/2018

06:51 PM GROMACS Feature #2545: Should grompp fix periodicity of input files?

.... But that still leaves the danger if somebody tries to fit a periodic molecule we did not make whole (not to ment...