[gmx-developers] build configurations and binary file suffixes

[Mark Abraham]

Hi gmx developers!

On Fri, 6 Mar 2020 at 13:13, Eric Irrgang <ericirrgang at gmail.com> wrote:

> Hi Devs,
>
> There has been some discussion in the past about potentially making a
> fatter libgromacs or other binaries to provide support for multiple
> architectures in a single binary. I think this was mostly in reference to
> different SIMD architecture intrinsics, but maybe also things like floating
> point precision or MPI flavor.
>
> Is there an issue tracking the discussion or a link to any related road
> map?
>

https://redmine.gromacs.org/issues/951 and linked are relevant there

Mark

There may be two separate discussions here (or more), but my real question
> regards the future of resolving the correct sets of binaries and choices
> for FP precision and MPI flavor.
>
> Some thoughts:
> * We can and should do more to distinguish binary incompatibilities
> through some combination of namespacing and templating. For instance, there
> are several cases of public structures whose size depends on the definition
> of "real" but whose symbols are indistinguishable. It would make sense to
> update these to use a template parameter (e.g. "Scalar").
> * The "gmx" command line wrapper could take optional flags to dispatch
> fp-precision and MPI flavor. For backwards compatibility, the suffixed
> versions can be retained as hard links or basic wrappers to the main binary.
> * Important compatibility aspects like precision and MPI flavor can be
> enforced with COMPATIBLE_INTERFACE_* properties on the CMake library
> targets and pre-checked with COMPONENTS arguments to find_package().
>
> I would like to link to or introduce further discussion at
> https://redmine.gromacs.org/issues/3152 but I wanted to poll for initial
> background or feedback here first.
>
> Best,
> M. Eric Irrgang
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