AMBER Archive (2002)

Subject: RE: "Unit 5 Error" with a Linux/MPICH Amber7

From: Vincent BOSQUIER (vbosquier_at_nimes.syntem.com)
Date: Mon May 06 2002 - 11:44:09 CDT

Hi Dac, hi all again,

It was as simple as that. I'm really as clever as a sheep, sometimes...

It seems to be working very well, now. Thanks a lot for your help!

Vincent.

-----Message d'origine-----
De : David Case [mailto:case_at_scripps.edu]
Envoye : lundi 6 mai 2002 18:18
A : Vincent BOSQUIER
Cc : amber_at_heimdal.compchem.ucsf.edu
Objet : Re: "Unit 5 Error" with a Linux/MPICH Amber7

On Mon, May 06, 2002, Vincent BOSQUIER wrote:

> setenv DO_PARALLEL "$MPICH_HOME/bin/mpirun -np 4 -machinefile
$MPICH_HOME/share/machines.LINUX"
>
> $AMBERHOME/exe/sander -O \
> -i mini1.in \
> -o test1.out \
> -p test.top \
> -c test.crd \
> -inf test1.info \
> -r test1.rst

You would need to invoke mpirun, probably by changing the first line
above
to:

$DO_PARALLEL $AMBERHOME/exe/sander -O ....

This is what is done in the test scripts, so might explain why they
work,
and the script excerpted above does not. Trying to run an MPI-compiled
program without using "mpirun" will usually cause problems.

...hope this helps...dac 

-- 

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David A. Case                     |  e-mail:      case_at_scripps.edu
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