AMBER Archive (2005)

Subject: Re: AMBER: fail of minimization in sander

From: Andy Purkiss (a.purkiss_at_mail.cryst.bbk.ac.uk)
Date: Tue Jun 07 2005 - 07:17:24 CDT

I think that the </dev/null is actually the input for mpirun, not the
input for sander. To make it easier to debug these sort of things, I
usual put the sander input in a script file and use mpirun to execute
this script.

On Mon, 2005-06-06 at 18:58, Bill Ross wrote:
> The command below indicates that you are directing /dev/null to the
> stdin of the program. Perhaps what you meant is to direct stdout to
> /dev/null, but that would lose any debug info. In any case, the
> command line is wrong.
>
> Bill
>
> /usr/local/bin/mpirun -np 4 sander -O -i 1AIO-1D4-min.in -o
> 1AIO-1D4-min.out -c 1AIO-1D4.inpcrd -p 1AIO-1D4.prmtop -r 1AIO-1D4-min.rst
> < /dev
> /null
>
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|  Andy Purkiss, School of Crystallography, Birkbeck College, London  |
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