AMBER Archive (2005)

Subject: RE: AMBER: sander failure

From: ygao_at_phase1.unl.edu
Date: Thu Jan 20 2005 - 16:09:56 CST

Thanks for your reply.But it looks like the program never launch at all.
The output file is as follows:

          -------------------------------------------------------
          Amber 8 SANDER Scripps/UCSF 2004
          -------------------------------------------------------

| Run on 01/20/2005 at 16:12:46
  [-O]verwriting output

File Assignments:
| MDIN: min.in
| MDOUT: min.out
|INPCRD: hepta-water.crd
| PARM: hepta-water.top
|RESTRT: hepta-water.rst
| REFC: refc
| MDVEL: mdvel
| MDEN: mden
| MDCRD: mdcrd
|MDINFO: mdinfo
|INPDIP: inpdip
|RSTDIP: rstdip

 Here is the input file:

molecular dynamics run
 &cntrl
 imin=1,maxcyc=100,
 nptr=1,
 &end
END

I've only launched it on single CPU, but get the same errors.

Yi

On Thu, 20 Jan 2005, Ross Walker wrote:

> Dear Yi,
>
> > molecular dynamics run
> > &cntrl
> > imin=1,maxcyc=100,
> > nptr=10,
> > &end
> > END
>
> Change nptr to ntpr and try again...
>
> Note: It is often best to test out your job on a single cpu first to ensure
> it works before running it in parallel. Error messages are often more vague,
> or lost all together when running in parallel.
>
> All the best
> Ross
>
> /\
> \/
> |\oss Walker
>
> | Department of Molecular Biology TPC15 |
> | The Scripps Research Institute |
> | Tel:- +1 858 784 8889 | EMail:- ross_at_rosswalker.co.uk |
> | http://www.rosswalker.co.uk/ | PGP Key available on request |
>
> Note: Electronic Mail is not secure, has no guarantee of delivery, may not
> be read every day, and should not be used for urgent or sensitive issues.
>
> -----------------------------------------------------------------------
> The AMBER Mail Reflector
> To post, send mail to amber_at_scripps.edu
> To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu
>

__________________________________________________________

Department of Chemistry
University of Nebraska -- Lincoln
Lincoln, NE, USA 68508

Phone: 1-402-472-9982 (O)
       1-402-310-4155 (M)
Email: ygao_at_phase1.unl.edu

__________________________________________________________
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu