GROMACS development

01/22/2020

04:52 PM GROMACS Task #3312: Data type for coordinates, xyzq data, LJ parameters data to use for GPU buffers

Solution 1 also makes any code that uses the compatibility types (even just by name) dependent on the value of @GMX_G...

03:22 PM GROMACS Feature #3307: General interface for communication between simulation ranks

An @MpiCommunicator@ type to manage the lifetime and very simple use of an MPI_Comm makes sense. Most of the current ...

01/21/2020

11:26 AM GROMACS Task #3047: Set required versions for GROMACS 2021

In email discussion, Gilles Guillardot reported that ACLE (ie ARM SVE intrinsics) is expected to be supported in main...

01/17/2020

02:12 PM GROMACS Revision a453e5fa: Regularize nbnxm module doxygen

This module will be easier to work with if all the files are
documented and all the comments precede the things that ...

10:29 AM GROMACS Task #3290: Require CMake >= 3.12

I note that ubuntu 18.04 has only 3.10, and that LTS version will still have appreciable life that overlaps with GROM...

01/16/2020

01:45 PM GROMACS Task #3047: Set required versions for GROMACS 2021

Discussed updating to clang 3.9 at https://gerrit.gromacs.org/c/gromacs/+/15237

11:55 AM GROMACS Revision 9ce8e5c8: Make nbnxm headers more self-contained

Resolves existing TODO, removing a dependency of the CPU kernels
on config.h
Eliminates an unnecessary function, and...

01/14/2020

04:00 PM GROMACS Task #3297: Require gcc > 5

IIRC we were a little pushy with the bumps to requirements for GROMACS 2020. That doesn't mean we can't make minor in...

01/09/2020

04:37 PM GROMACS Revision 97c8dcb6: Clean up ewald module internals

This prepares for future refactoring by starting to break up the
cross dependence on many internal headers.
Note tha...

02:08 PM GROMACS Feature #3242: Please do not remove the -nsteps flag

If we replace it by something that does all the same things, then I think we should not replace the name. And if we k...