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
