Hi David,
Should we also consider testing of the AMD implementation in that testing
list? I noticed that it has been advertised on their webpage (
https://www.amd.com/en/technologies/infinity-hub/amber), but I personally
don't know how ripe this is, nor how big of a "selling pont" this would be.
We might have a chance to test things in an HPC environment, but I am not
sure this would happen before the release date.
Cheers,
El mié, 9 feb 2022 a las 15:50, David A Case (<david.case.rutgers.edu>)
escribió:
> Hi everyone:
>
> Following our usual schedule, we plan to release AmberTools22 and Amber22
> in
> April. Here are some comments and requests to help smooth the process.
>
> 1. The deadline for all code submission is March 11 -- that's only a month
> away, so get busy with the polishing of things you want to include. Please
> reply by email if you are planning significant additions.
>
> 2. The plan is to have Amber and AmberTools be independent packages, built
> in
> separate directory hierarchies that don't depend on each other. This
> doesn't affect the development repository, which will continue to have a
> merged system. Rather, the tarballs for release will do the separation.
> The main advantage comes for future releases of AmberTools, which can be
> installed without affecting any existing Amber release.
>
> a. If you wish, you can view how this is done in the "release_pmemd"
> branch, which is where the Amber22 tarballs will be made.
> (Folder names will probably change before the release.)
> b. If testing shows unexpected problems, we have the fallback of doing
> things the old way.
>
> 3. The "legacy" build system will be disabled, with an error message given
> if people try to use it. Desparate users can comment out the error
> stop,
> but we know it doesn't really work anymore, and we are not supporting
> it.
>
> 4. We need volunteers, even starting now, for a number of special needs.
> Please us the master development branch:
>
> a. Build on OSX 12 (Monterey), with Intel hardware. If you've already
> done this, please report details.
> b. Build on OSX 11 or 12 on a machine with a M1 chip. Again, please
> report details of how this was done.
> c. If anyone can get parallel builds to work on CentOS/RHEL using their
> standard (yum-installed) MPI stacks, please let us know. Right now,
> users seem to have to compile their own MPI.
> d. Try the Intel compilers (including Intel MPI) on CentOS. (Intel
> compilers are now free and easy to install:
>
>
> https://www.intel.com/content/www/us/en/developer/tools/oneapi/toolkits.html
>
> You will need the Base and HPC toolkits. The Intel python has all
> the
> modules that Amber needs, so you should be able to skip the
> miniconda
> download step.)
>
> e. Build on Windows 11/WSL.
>
> <insert usual apologies for being so long-winded/> ....dac
>
>
> _______________________________________________
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> AMBER-Developers.ambermd.org
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>
--
Stephan Schott Verdugo
Biochemist
Heinrich-Heine-Universitaet Duesseldorf
Institut fuer Pharm. und Med. Chemie
Universitaetsstr. 1
40225 Duesseldorf
Germany
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Received on Thu Feb 10 2022 - 02:30:02 PST
