---------- 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
>
Received on Mon Jun 03 2002 - 09:03:12 PDT
