Have you installed the MPI for python module (mpi4py)? This is necessary to
use MMPBSA.py.MPI. Installation of MMPBSA.py.MPI might have failed without
this installed and compiled on your disk.
-Bill
On Fri, Dec 17, 2010 at 11:02 AM, George Tzotzos <gtzotzos.me.com> wrote:
> Hi Bill
>
> $ which MMPBSA.py
> /Users/george1/Programs/amber11_parallel/bin//MMPBSA.py
>
> $ which MMPBSA.py.MPI
> returns nothing.
>
> I guess MMPBSA.py.MPI was not installed by default and that I have to
> install it separately. Am I right?
>
>
> Cheers
>
> George
>
>
>
> On Dec 17, 2010, at 4:59 PM, Bill Miller III wrote:
>
> > Is $AMBERHOME/bin (I am assuming this is the /bin you are talking about)
> in
> > your $PATH? What is the result of typing `which MMPBSA.py` or `which
> > MMPBSA.py.MPI`?
> >
> > -Bill
> >
> > On Fri, Dec 17, 2010 at 10:37 AM, George Tzotzos <gtzotzos.me.com>
> wrote:
> >
> >> Hi everybody,
> >>
> >> I'm using amber11-parallel.
> >>
> >> My /bin directory contains MMPBSA.py but not MMPBSA.py.MPI
> >>
> >> Trying to run mpirun -np 4 MMPBSA.py.MPI etc. aborts as the
> MMPBSA.py.MPI
> >> executable cannot be found.
> >>
> >> Am I missing something?
> >>
> >> Your help will be greatly appreciated. Thanks in advance
> >>
> >> George
> >>
> >>
> >>
> >> _______________________________________________
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> >> http://lists.ambermd.org/mailman/listinfo/amber
> >>
> >
> >
> >
> > --
> > Bill Miller III
> > Quantum Theory Project,
> > University of Florida
> > Ph.D. Graduate Student
> > 352-392-6715
> > _______________________________________________
> > AMBER mailing list
> > AMBER.ambermd.org
> > http://lists.ambermd.org/mailman/listinfo/amber
>
> _______________________________________________
> AMBER mailing list
> 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 Fri Dec 17 2010 - 08:30:06 PST
