AMBER Archive (2009)

Subject: RE: [AMBER] error in reading namelist cntrl

From: Ross Walker (ross_at_rosswalker.co.uk)
Date: Tue Nov 03 2009 - 16:57:58 CST

Hi Giuseppe,

Try terminating your namelists with a / instead of &end. I believe the IBM
compilers don't like this.

E.g.

 &cntrl
   imin=0,...,...,
 /
 &ewald
   nfft1=...,...,
 /

Remember the leading space before the & and /

Good luck,
Ross

> -----Original Message-----
> From: amber-bounces_at_ambermd.org [mailto:amber-bounces_at_ambermd.org] On
> Behalf Of Giuseppe De Marco
> Sent: Tuesday, November 03, 2009 11:44 AM
> To: amber_at_ambermd.org
> Subject: [AMBER] error in reading namelist cntrl
>
> Dear Amber users,
>
> I am trying to run Amber10 on a IBM cluster.
> I compiled only the parallel version using xlf90_suse and mpich.
> When I tried to run sander.MPI I got the error: error in reading
> namelist cntrl.
> I guess this should be in principle related to some mistake in the
> input file. However I used the same input file on a different machine
> and it was working fine.
> In addition I tried to run manually one of the test (rem_wat/ ) where
> sander.MPI is used and still get the same error.
> I have attached the output derived from the test rem_wat/ .
> I was wondering if it could be a problem related to how sander.MPI has
> been compiled on the cluster.
> Is possible that due to the compiler used, the program could be more
> strict in checking the input format.
>
> Any suggestion on how the problem could be solved?
>
> I would really appreciate any help.
>
>
> Thanks a lot,
> Giuseppe De Marco.
>

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