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.rosswalker.co.uk |
> | http://www.rosswalker.co.uk/ | PGP Key available on request |
>
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Received on Thu Jan 20 2005 - 22:53:00 PST
