AMBER Archive (2007)

Subject: Re: AMBER: problem in xleap

From: Carlos Simmerling (carlos_at_csb.sunysb.edu)
Date: Tue Feb 06 2007 - 17:46:29 CST

I don't think you should use mpirun for xleap.

WANG,YING wrote:

> Sorry to interrupt you again..
> I'm runing a software which is ambpdb of amber packdge. but I don't
> know why the run time of my job is always 0:00:00 and my pdb result is
> zero too. and there is a warnning in my output file, as below.
> | New format PARM file being parsed.
> | Version = 1.000 Date = 02/06/07 Time = 11:40:55
> mpirun: killing job...
> --------------------------------------------------------------------------
>
> WARNING: A process refused to die!
>
> Host: hpc044.local
> PID: 4490
>
> This process may still be running and/or consuming resources.
> --------------------------------------------------------------------------
>
>
> I del my job and run again but it didn't work. I log out and log in
> the PBS systerm again but it didn't work too........... :(
> Could you help me?.......... Sorry, really sorry to trouble you....
>
>
> --
> WANG,YING
> Mechanical and Aerospace Engineering
> University of Florida
> Office: NEB 139
> TEL: 001-352-846-3030
>
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