Compiling NAMD on Cray XE6

From: Jeff Wereszczynski (jmweresz_at_mccammon.ucsd.edu)
Date: Mon Feb 28 2011 - 11:38:48 CST

Recently I've been trying to compile NAMD on a new Cray XE6 up at
NERSC, and while the code would compile fine it would crash upon
execution. The support staff there consulted with the people at Cray,
and came up with the following fix which I thought would be helpful to
the rest of the NAMD community:

It turns out there was a routine that was not working anymore on Cray
XE6 and I got a fix from a Cray staff today. If you want to compile
your own version, please change the PMI_Portals_get_nid to PMI_Get_nid
in charm-6.2.2/src/util/CrayNid.c (there were two occurrences, lines,
47, and 134). I don't completely understand why this fixes the
problem, because namd 2.7 runs fine if using charm-6.1.3 (instead of
charm-6.2.2) which uses the same routine, PMI_Portals_get_nid.

Not being a developer I also don't understand what this fix is doing,
but the new executable seems to run well.

-- 
Jeff Wereszczynski
NIH Postdoctoral Fellow
University of California, San Diego
http://mccammon.ucsd.edu/~jwereszc

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