AMBER Archive (2002)

Subject: Re: mm_pbsa in parallel system (fwd)

From: Jianhui Wu (wujih_at_DIRAC.BRI.NRC.CA)
Date: Mon Jun 03 2002 - 11:03:12 CDT

---------- Forwarded message ----------
Date: Mon, 3 Jun 2002 10:51:13 -0400
From: Jianhui Wu <wujih_at_DIRAC.BRI.NRC.CA>
To: Yongjun Jiang <yjjiang_at_mail.shcnc.ac.cn>
Subject: Re: mm_pbsa in parallel system

Hi, Yongiun,

I had similar problem and I modified the mm_pbsa.pl to get around it.

*************************************************************
 my $command = "/.../mpich-1.2.4/bin/mpirun " .
$r_pro->{"SANDER"} . " -O"

 my $command = "/.../mpich-1.2.4/bin/mpirun " .
$r_pro->{"SANDER"} . " -O"
*************************************************************

As you can see, what I did is to add mpirun together with its full path
into the my $command of sander. It only use one processor for the job.
Don't forget to use the correct path for mpirun in your machine.

Hope this help,

Jian Hui

On Mon, 3 Jun 2002, Yongjun Jiang wrote:

> Dear all,
>
> 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".
>
> Could anyone hepl me to solve it?
> Thanks in advances.
>
> Jiang
>
>
>
> 　　　　　　　　　　　　　　Yongjun Jiang
> 　　　　　　　　　　　　　　yjjiang_at_mail.shcnc.ac.cn
> 　　　　　　　　　　　　　　　　　2002-06-03
>