Re: [AMBER] REMD error

From: David A Case <>
Date: Tue, 2 Jul 2019 09:01:15 -0400

On Mon, Jul 01, 2019, Marcela Madrid wrote:

>> Two replica GB REMD test.
>> Unit 5 Error on OPEN:

OK: query for the REMD experts: in AMBERHOME/test/cuda/remd there are
two directories: rem_2rep_gb and rem_gb_2rep. The files are
in the former, but the tests actually get run in the latter directory.

Same general problem for rem_2rep_pme: the needed files are
in rem_wat_2 (or maybe in rem_wat).

I'm probably missing something here, but cleaning up (or at least
commenting) the cuda/remd test folder seems worthwhile: there are
folders that seem never to be used, and input files that seem to be in
the wrong place.

Marcela: I'd ignore these failures for now; something should get posted
here that either fixes the problem, or figures out a problem with your
inputs. (My money is on the former.)


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Received on Tue Jul 02 2019 - 06:30:02 PDT
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