[AMBER] any working singularity or docker recipe? (esp for CUDA and MPI)

From: Michael Coleman <mcolema5.uoregon.edu>
Date: Sat, 22 Jan 2022 05:05:14 +0000


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,

Michael Coleman
Computational Scientist
Research Advanced Computing Services (HPC)
University of Oregon

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Received on Fri Jan 21 2022 - 21:30:02 PST
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