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
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Thu Oct 06 2011 - 16:00:10 PDT
