AMBER Archive (2002)

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

From: David Case (case_at_scripps.edu)
Date: Mon May 06 2002 - 11:18:24 CDT

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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