AMBER Archive (2002)

Subject: Re: mm_pbsa in parallel system

From: David Case (case_at_scripps.edu)
Date: Mon Jun 03 2002 - 09:49:08 CDT

On Mon, Jun 03, 2002, Yongjun Jiang wrote:
>
> When "mm_pbsa.pl" was run, the failure messages were found :
> "mpirun must be used to land all MPI applications,
> ../sander -O -i .. not successful".
>

I think you will need to compile a single-cpu version of sander in order
to use it with mm_pbsa. The mm_pbsa script does not know about putting
"mpirun" in front of the sander invocation.

...good luck...dac 

-- 

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