Hello,
I have developed singularity and docker containers to build and test the
Amber source code for different linux flavors. This is how the
https://ambermd.org/InstSingularity.php page is generated. But these
containers only serve to _build_ Amber, they don't _contain_ Amber per se.
I am working on recipes to include the binaries after the build stage into
the containers. Hopefully, these will be included in the next Amber release.
In the meantime, I can share this with you (off the list) if you are
interested to beta test + give some feedback.
best regards,
Gerald
On Sat, Jan 22, 2022 at 2:05 PM Michael Coleman <mcolema5.uoregon.edu>
wrote:
> Hi,
>
> Does anyone have a suggestion for a Singularity or Docker script to build
> a GPU- and MPI-enabled build of Amber? (and AmberTools?)
>
> It seems like there once was a Singularity script, 'amberity', which
> probably encapsulated a Singularity recipe, but it no longer seems
> accessible.
>
> This page mocks me, as it seems to be using such containerization. No
> source, though, so no help. https://ambermd.org/InstSingularity.php
>
> I'm on RHEL 7, so the solution has to work on Linux generally. Beyond
> that, I'm all ears.
>
> Thank you,
> Mike
>
>
> Michael Coleman
> Computational Scientist
> Research Advanced Computing Services (HPC)
> University of Oregon
>
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Received on Sun Jan 23 2022 - 04:00:02 PST
