GROMACS development

10/19/2019

09:41 PM GROMACS Task #3061: support for Zen2

Szilárd Páll wrote:
> Kevin Boyd wrote:
> > > Kevin, did you have a chance to check some runs on your machine?
> >...

09:34 PM GROMACS Task #3061 (In Progress): support for Zen2

09:33 PM GROMACS Task #3061 (Closed): support for Zen2

09:13 PM GROMACS Bug #3166 (New): Compilation failing on Ubuntu 19.04 with Cuda 10.1

Fails with several versions of gcc and clang.
[ 30%] Building NVCC (Device) object src/gromacs/CMakeFiles/libgrom...

10/17/2019

04:55 AM GROMACS Task #3061: support for Zen2

> Kevin, did you have a chance to check some runs on your machine?
Sorry, slipped my mind. You want me to compar...

09/19/2019

10:03 AM GROMACS Revision 197e720f: Remove note about cutoff-scheme from mdrun docs

Change-Id: Ie7c6cd8fb5855cf7af1dd3fdd99586e133625cd2

09/16/2019

02:40 AM GROMACS Revision daf9481a: Remove group scheme from deprecated release notes

Change-Id: I642046066b7292836008cd89903ea93e33e4e12f

07/31/2019

11:27 PM GROMACS Bug #3051 (Rejected): Minimization hangs with constraints and soft-core potentials

Minimization stops at step 0 and does not exit in a coarse-grained system with constraints and soft-core potentials. ...

07/25/2019

10:15 AM GROMACS Revision 6941eb5a: Add transpose operation to Matrix3x3

refs #2976
Change-Id: I8f0ce04b18be1e8b119de02cb6b52b3314cd67eb

05:56 AM GROMACS Task #2976: Basic math for Multidimensional arrays

There are a few composite functions which are used once or twice that I'm not sure are worth reimplementing for matri...