MMPBSA.py looks for the various programs inside $AMBERHOME/bin, not in the
$PATH (by default, at least). It would seem as though $AMBERHOME is not
set correctly for your parallel calculations.
HTH,
Jason
On Thu, Jan 3, 2013 at 12:11 AM, marawan hussain
<marawanhussain.yahoo.com>wrote:
> Dear AMBER developers,
> I'm trying to run an MMPBSA.py.MPI job but i got the following error:
>
> MMPBSA_Error: Could not find necessary program [mmpbsa_py_energy]
> Error occured on rank 0.
> Exiting. All files have been retained.
>
> I tried to to set the path of the (mmpbsa_py_energy) program explicitly in
> the script but this didn't solve the problem.
>
> export PATH=/lustre/projects/p012_swin/mahmed/HER2/pbsa_test:$PATH
>
>
>
> I'm noticing that the serial version has the program in ($AmberTools/bin)
> but the parallel version does't have it
> We tried to re-install MMPBSA by "make install" or "make parallel" but
> this didn't solve the problem.
> Any suggestion will be appreciated
>
> Regards
> Marawan
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> 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 Jan 03 2013 - 05:00:03 PST
