On Fri, Nov 26, 2021, Mark Dixon wrote:
>
>Our setup may seem unusual, but it's an HPC machine - I don't think
>it's that unusual to have a number of compilers and compiler versions
>available.
Agreed. If you have a prescription for removing RPATH from NAB binaries,
let us know and we might be able to get it into the build.
>Now I just need to find the right combination for amber to pass its
>numerical tests with nothing worse than rounding errors. I always seem
>to have trouble with this bit...
The goal is not to have rounding errors (that we don't know about). You can
go to the web page below to see the compiler and OS'es we used when creating
the AmberTools21 release, and their results for the test suite:
https://gitlab.ambermd.org/amber/amber/-/wikis/Singularity-reports
This goes through gcc10; gcc11 wasn't released until 4 days before the
release date of AmberTools21.
....dac
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Received on Fri Nov 26 2021 - 06:30:02 PST
