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
--
==================================================================
David A. Case | e-mail: case_at_scripps.edu
Dept. of Molecular Biology, TPC15 | fax: +1-858-784-8896
The Scripps Research Institute | phone: +1-858-784-9768
10550 N. Torrey Pines Rd. | home page:
La Jolla CA 92037 USA | http://www.scripps.edu/case
==================================================================
Received on Mon May 06 2002 - 09:44:09 PDT
