Re: [AMBER] Amber18 with AmberTools20 test.serial FAILURES and ERRORS

From: Samanta M <>
Date: Sat, 23 May 2020 20:07:50 +0200

Thank you a lot!
Kind regards,
Samanta Romanowska

sob., 23 maj 2020, 18:12 u┼╝ytkownik David A Case <>

> On Sat, May 23, 2020, Samanta M wrote:
> >
> >Being quite new to amber I'm experiencing some difficulties with analyzing
> >the output for Amber18 combined with AmberTools20 test.serial after
> >installation. AmberTools tests were quite straightforward, and only the
> >numbers differed slightly, as it should. Yet, for Amber I'm seeing more
> >confusing .diff (some don't run at all due to "input files error") and I'm
> >not sure if it is a thing of Amber18/AmberTools20
> We never intended that any make this combination: Amber18 should be
> combined with AmberTools19 -- both will be inside a directory tree
> headed by "amber18".
> AmberTools20 can be installed by itself, and will be in whatever
> installation directory you specified in the run_cmake script; default is
> "amber20".
> Many test cases are shared between Amber and AmberTools, since sander
> and pmemd share many common inputs and outputs. So, in your
> combination, you are probably running the Amber18 executable vs the
> Amber20 test suite. That won't be expected to work.
> ...good luck....dac
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Received on Sat May 23 2020 - 11:30:01 PDT
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