Re: [AMBER] Amber21 installation using Docker will be Parallel or Serial?

From: Jason Swails <>
Date: Fri, 29 Oct 2021 09:05:34 -0400

If you are not familiar with the concept of containers and how docker
really *works,* then the Amber community neither provides nor builds docker
images with any Amber programs installed in them. The easiest way to just
"download and run" AmberTools (sander) is to use the conda package manager.


If you are familiar with containers and docker, a more detailed answer is
given below:

"Install using Docker" is not well-defined for Amber. We do not have an
officially published Docker image (for any architecture) in which Amber is
installed and available. There are some docker images on Docker Hub that
we use for our continuous integration if you've seen images like
`ambermd/cpu-build` or `ambermd/gpu-build` (those listed here:, but those images simply contain the base
requirements needed to *build* Amber -- they don't have Amber installed

What this means is you can't run any Amber programs directly from a docker
image that the Amber community produces. The only way to "install using
Docker" is to start a docker container (e.g., from the ambermd/cpu-build
image on Docker Hub) and then compile AmberTools in the container. In that
case, you will end up choosing the compilation options that decide whether
it's serial only or includes MPI and/or OpenMP parallel builds.

For the Amber continuous integration testing builds, we *do* build and test
parallel versions of Amber using the ambermd/cpu-build image (so that image
has an MPI installed in it).


On Tue, Oct 26, 2021 at 9:33 AM Erdem Yeler <> wrote:

> Hello amberers,
> I want to know that: Will I be able to use parallel version of sander
> (sander.MPI) after Amber21 installation using docker? or will it be just
> serial installation?
> Thank you
> _______________________________________________
> AMBER mailing list

Jason M. Swails
AMBER mailing list
Received on Fri Oct 29 2021 - 06:30:07 PDT
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