John Mongan help me out.
The following line in dynph.h controls the max number
of titrating residues:
#define TITR_RES_C 50
I increase it and recompile amber8 to fix it. Thanks a
lot.
Best,
Yongzhi
--- Ross Walker <ross.rosswalker.co.uk> wrote:
> Dear Yongzhi
>
> > file: 3BTA_PH.cpin". I monitored the nodes and
> found
> > that each processor was "busy". I waited for a
> long
> > time but got no result so I had to kill this job.
> From
> > the output file for this job, I got these
> messages:
>
> You should really do this without MPI first of all,
> it will make debugging
> much much easier. Have you tried it with a single
> cpu?
>
> Can you also post the relevant files, your output
> file, cpin file, mdin file
> etc.
>
> 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 Wed Jul 21 2004 - 23:53:00 PDT
