Hello,
I have installed MMPBSA.py on our cluster and the parallel versions works
well on a single node using all 8 CPU’s.
However, once I perform a calculation using several nodes, it only starts on
the master-node leaving the other nodes running nothing.
I am using the following versions of programs
Amber 11 with all patches
AmberTools 1.4 with all patches
Mpi4py-1.2.2
ActivePython 2.7.1.3
OpenMPI 1.4.1
mmpbsa_py (downloaded from the tutorial website) with all patches
I have tried running the calculation on nodes using either Ethernet or
infiniband, but the error occurs using both setups.
All suggestions are appreciated.
Best regards,
Jesper Soerensen
Ph.D. Student
Department of Chemistry
Aarhus University, Denmark
jes.chem.au.dk
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Received on Wed Jan 12 2011 - 09:00:02 PST
