AMBER Archive (2009)

Subject: Re: [AMBER] Error message for tutorial 1 (run in parallel)

From: David A. Case (case_at_biomaps.rutgers.edu)
Date: Mon May 04 2009 - 07:40:36 CDT

On Mon, May 04, 2009, Catein Catherine wrote:
>
> [supercomputer]$ mpirun -np 2 /share1/amber8/exe/sander -O -i
> polyAT_wat_md1.in -o polyAT_wat_md1.out -p polyAT_wat.prmtop -c
> polyAT_wat_min2.rst -r polyAT_wat_md1.rst -x polyAT_wat_md1.mdcrd -ref
> polyAT_wat_min2.rst &
> [1] 19207
> [supercomputer]$
> Unit 9 Error on OPEN: polyAT_wat_min2.rst

This means that the indicated file could not be opened, either because
it is not present, or because you do not have the correct permissions.
Be sure your files are visible on all nodes, etc.

>
> Interestingly, when I do the calculations with the following command,
> the job finished without error message using the same input files.

I didn't see the difference between the invocation that worked and the
one that did not; but if you can track down yourself what is different,
that is probably a good clue.

...dac

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