Hey George (and Jason, who will probably read this with interest),
I can only contribute from a very technical point of view without
knowing all details of how MMPBSA.py.MPI works. The error you've seen is
printed, when Python tries to close a file from which it expects that it
is still open, but it is not, because "something" closed it before *not*
using the `close()` method of the corresponding file object. And as
Python tries to close the file anyways, the operating system tells it:
hey, IOError, there is nothing to close with that file descriptor
(because it was already closed before).
It could be that under some circumstances different MPI processes of
MMPBSA.py.MPI try to close a file with the same operating system level
file descriptor. But, how do they do it?
As we don't see a traceback here and the error message tells us "close
failed in file object destructor", it is likely that the invalid close
attempt happens during Python's garbage collection. Another theory is
that the MPI implementation results in calls to `close()` on different
file objects wrapping the same operating system level file descriptors.
On the other hand, it is unlikely that the various processes call
`close()` on identical file objects, because this would prevent the issue.
In the end, we probably have some kind of race condition regarding file
closing attempts. The behavior you've seen fits to the fact that the
outcome of race conditions is not really predictable.
All this is only a theory based on only some evidence, but in conclusion
this looks like an issue with MMPBSA.py.MPI's file management. This
probably does not have a negative effect on its results but should be
investigated more deeply.
Jan-Philip
On 10/07/2011 12:45 AM, George Tzotzos wrote:
> Hi everybody,
>
> I'm running MMPBSA.MPI per residue decomposition.
>
> I've used the program 4 times today on different trajectories which produced data output as expected.
>
> A 5th run on a new trajectory, using the same input parameters as in the previous runs gives the following error message.
>
> Beginning PB calculations with sander...
> calculating complex contribution...
> close failed in file object destructor:
> IOError: [Errno 9] Bad file descriptor
>
> Is there a remedy for this? But most importantly what is the reason? I checked the archive and found that a similar problem had been reported earlier. I did apply the bugfix patches and as I mentioned earlier the program run seamlessly on earlier occasions.
>
> I am attaching the _MMPBSA_complex_pb.mdout.11 file for diagnostic purposes.
>
> Your help will be, as always, appreciated
>
> George
>
>
>
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Received on Fri Oct 07 2011 - 05:30:05 PDT
