GROMACS development

01/07/2020

12:56 PM GROMACS Revision 3e9cdd24: Write TPR body as opaque XDR data in big-endian format

This implements support for opaque data in our serializers,
as well as a few missing XDR support opaque routines,
inc...

01/06/2020

08:07 PM GROMACS Bug #3281 (New): Test data directory GMX_RELEASE_ASSERT triggers

When downloading an artefact from GitLab and trying to run simd-test (which does not read any input files), I get an ...

04:41 PM GROMACS Bug #3249 (In Progress): cmake bad tests for avx512 on AMD

Thanks a lot Anton, I'll try to have a look at this already tomorrow!

01/03/2020

01:42 PM GROMACS Bug #3249: cmake bad tests for avx512 on AMD

No, we don't have any Cray compiler in our default CI/testing environment, but if Cray wants to donate a cluster I'm ...

09:16 AM GROMACS Feature #1347: future of tables

Yes, and turbo-loaded with more functionality ;-)

01/01/2020

04:42 AM GROMACS Revision 5b8ee0f2: Add link to paper explaining GROMOS twin-range issues.

Change-Id: I81e89817ce9441bb3d25bc43b00b4cc995590c3a

12/30/2019

02:17 PM GROMACS Bug #3249 (Blocked, need info): cmake bad tests for avx512 on AMD

Those tests are quite intentional; we only check the flags to be able to compile a single file with AVX-512 support, ...

01:55 PM GROMACS Bug #3265 (Blocked, need info): regressiontests/complex fails on ppc64le

I can't reproduce this on our Power9 machine running Ubuntu-18.04, using either gcc-7.4, gcc-9.2, fftw-3.3.7 or fftw-...

12/29/2019

11:00 PM GROMACS Bug #3276 (Resolved): TPR file size is 4 times compared to those of the 2019 branch

Applied in changeset commit:c4ebf37503f4d64f945645c0f5c8c296f0c1c7bb.

09:37 PM GROMACS Revision c4ebf375: Write TPR body as opaque XDR data in big-endian format

This implements support for opaque data in our serializers,
as well as a few missing XDR support opaque routines,
inc...