What is AMBERHOME? i.e., report the result of
echo $AMBERHOME
That's the only place this mysterious -p4pg flag could be hiding...
Bill's comment is accurate as well -- there's no point in using the parallel
version to run on 1 processor.
Good luck,
Jason
On Thu, Apr 14, 2011 at 2:34 AM, 陳昭同 <dond750507.gmail.com> wrote:
> Dear Amber user's
>
> I try to us MMPBSA.py.MPI for nab_nmode calculation
> So I install the mpi4py for python version.(Using PGI compile)
> I'm sure the MMPBSA.py version have updated to lastest one(5/24/2010)
>
> My input file is
> Input file for running entropy calculations using NMode
> &general
> endframe=50, keep_files=2,
> /
> &nmode
> nmstartframe=5, nmendframe=45,
> nminterval=5, nmode_igb=1, nmode_istrng=0.1,
> /
> is same as tutorial input file from Amber website
>
> and the most possible problem is my execute file(named md)
>
> mpirun -np 1 $AMBERHOME/bin/MMPBSA.py.MPI -O -i mmpbsa2.in -o
> FINAL_RESULTS_MMPBSA.dat -sp 02-S.top -cp 02-com.top -rp receptor.top -lp
> 02.top -y min3.mdcrd > progress.log
> $AMBERHOME is /opt/amber11
> When I running execute file(./md)
> there is a error message
> Error: Command line argument "-p4pg" not recognized!
>
> I search similiar question on Website
> but I don't know what's wrong with it
>
> What's the possible problem and how can I fixed it
>
> Thanks for your help
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
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Received on Thu Apr 14 2011 - 08:00:03 PDT
