[AMBER] mmpbsa.py.MPI: patching

From: George Tzotzos <gtzotzos.me.com>
Date: Thu, 28 May 2015 20:33:11 +0200

I’m using Amber12/AmberTools13

Running mmpbsa.py.MPI throws on occasions the following error message.

calculating complex contribution...
  calculating receptor contribution...
  calculating ligand contribution...
IOError: [Errno 2] No such file or directory: '_MMPBSA_complex_gb_surf.dat.0'
Error occured on rank 0.
Exiting. All files have been retained.
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0

Running the same calculation on a different machine proceeds without a problem. Looking at the archive, I believe the problem can be fixed by applying patches to mmpbsa. Do I need to recompile, re-install Amber/AmberTools or is there a way to apply patches only to mmpbsa?

Thanks in advance for any advice

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Received on Thu May 28 2015 - 12:00:02 PDT
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