Hi,
I came across some errors when running MMPBSA.MPI. Following is the output:
---------------------------------------------------------------------------------------------------------------------------------------------------------------------
Running MMPBSA.MPI on 4 processors...
Reading command-line arguments and input files...
Loading and checking parameter files for compatibility...
ptraj found! Using /u/ncsa/yefan/apps/amber11-gnu/bin/ptraj
mmpbsa_py_energy found! Using /u/ncsa/yefan/apps/amber11-gnu/bin/mmpbsa_py_energy for GB calculations
mmpbsa_py_energy found! Using /u/ncsa/yefan/apps/amber11-gnu/bin/mmpbsa_py_energy for PB calculations
Preparing trajectories for simulation...
2150 frames were read in and processed by ptraj for use in calculation.
Beginning GB calculations with mmpbsa_py_energy...
calculating complex contribution...
calculating receptor contribution...
calculating ligand contribution...
close failed in file object destructor:
IOError: [Errno 9] Bad file descriptor
close failed in file object destructor:
IOError: [Errno 9] Bad file descriptor
close failed in file object destructor:
IOError: [Errno 9] Bad file descriptor
---------------------------------------------------------------------------------------------------------------------------------------------------------------------
I have AmberTool 1.5 with Amber 11 fully patched and compiled with gnu compiler. Mpi4py is built with openmpi-1.4.3.
Any idea what's going wrong?
Thanks
Ye
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Received on Fri Jul 01 2011 - 09:30:03 PDT
