[AMBER] MMPBSA.py.MPI fails to run on multiple nodes

From: Jesper Sørensen <lists.jsx.dk>
Date: Wed, 12 Jan 2011 17:50:23 +0100



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



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






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Received on Wed Jan 12 2011 - 09:00:02 PST
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