Just out of curiosity, why are you using the parallel version of MMPBSA.py
if you are only running a single thread for the calculation? Have you tried
running the same calculation in serial just using MMPBSA.py without mpirun?
Oh, and have you tried changing the execute file name? Does this make a
difference?
-Bill
On Thu, Apr 14, 2011 at 5:34 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
> _______________________________________________
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> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
--
Bill Miller III
Quantum Theory Project,
University of Florida
Ph.D. Graduate Student
352-392-6715
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Received on Thu Apr 14 2011 - 05:30:03 PDT
