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 - 09:18:24 PDT
