Hi David,
It is working with serial version. The parallel version has som
problem.
I ran the test files with serial it got passed.
The parallel test is giving me the error
File "/home/*/softwares/amber20_src/bin/MMPBSA.py.MPI", line 97, in
<module>
app.check_for_bad_input()
File
"/home/deva/softwares/amber20_src/lib/python3.8/site-packages/MMPBSA_mods/main.py",
line 857, in check_for_bad_input
raise InputError('You did not specify any type of calculation!')
InputError: You did not specify any type of calculation!
Exiting. All files have been retained.
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
[unset]: write_line error; fd=-1 buf=:cmd=abort exitcode=1
:
system msg for write_line failure : Bad file descriptor
Thanks,
Divya.
Dr. Divya Bharathi,
Post Doctoral Fellow,
IIIT
Hyderabad-500032.
INDIA.
On Thu, Dec 3, 2020 at 7:24 PM David A Case <david.case.rutgers.edu> wrote:
> On Thu, Dec 03, 2020, divyabharathi korlepara wrote:
>
> > I am trying to use MMPBSA.py.MPI program to get binding
> >affinities. I am using amber20tools for this purpose.
>
> Does everything work OK with MMPBSA.py itself? That will help narrow
> down the problem. It looks like you are analyzing only a fairly small
> number of frames: do you really need the parallel version.
>
> Do the test cases work? That will also help see if there is (perhaps)
> some problem related to python2 vs python3.
>
> [Aside to the list: our python and mmpbsa experts have moved on to
> "real" jobs. It would be great if someone who uses these programs
> regularly would be willing to help out in debugging.]
>
> ...thanks...dac
>
>
> _______________________________________________
> 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
Received on Thu Dec 03 2020 - 07:30:02 PST
