Re: [AMBER] imin=5 not working in AMBER16?

From: David A Case <>
Date: Fri, 1 Dec 2017 12:40:52 -0500

On Fri, Dec 01, 2017, Paul Mortenson wrote:
> Thanks for your suggestion, unfortunately that has not worked either.
> [Added ". $AMBERHOME/" before each sander command. 14 works
> fine, 16 fails with the same error.]

The problem is the "-r /dev/null" flag in your input. The netcdf code
(at least as it is called from imin=5) does not know how to write to a
pseudo device (which I guess is a bug, but not one that seems very high

In Amber14, the deafult restart format is ascii (which works ok with
/dev/null). In Amber16, the default restart format is netcdf, which
doesn't play well with /dev/null.

So, either set ntxo=1 in your input file, or remove the "-r" flag, and just
delete the restrt file when you are done.

At least, this solution seems to work for me.

....hope this helps...dac

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Received on Fri Dec 01 2017 - 10:00:04 PST
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