[gmx-developers] build configurations and binary file suffixes

Eric Irrgang ericirrgang at gmail.com
Fri Mar 6 14:48:46 CET 2020

On Fri, Mar 6, 2020 at 4:20 PM Erik Lindahl <erik.lindahl at gmail.com> wrote:

> The fundamental challenge we need to solve first is how to handle the
> fundamentally incompatible different hardware architectures smoothly, i.e.
> how to support e.g. both CUDA, SYCL, HIP and all the various SIMD flavours.
> That will require some fairly major changes both to library design and
> CMake, and in particular likely rely on dynamic binding with multiple
> libraries.

Is there any discussion or issue tracking to cite at this point or is this
something that is in the indeterminate future? (It would be helpful to
cross-link major CMake infrastructure changes under consideration)

> Being able to have both precisions and e.g. MPI in the same library are
> more of convenience features compared to that (but far from trivial; in
> some cases you cannot execute an MPI binary outside of a queue), and I
> don't think that's any at least the Stockholm team will have any resources
> to focus on that part right now.

Okay, thanks. That helps to frame the discussion. Merged libraries are not
planned for this year. Better tools to find the right library could be in
order, then, particularly with the observation that multiple installed
libraries may use the same set of headers.
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