IBM SP build

From: David Skinner (
Date: Sun Nov 09 2003 - 00:21:31 CST


In building NAMD 2.5 for our SP I encountered a few questions:

1) Is sfftw (compare to rfftw) now implemented in order to decrease
message volume? If so I assume the impact on roundoff is deemed
acceptable. If not is there a switch to make everything doubles instead
of floats?

2) Is there a way to instruct charm to run threads within a node? I.e.
running 32 nodes and 16 tasks per node will charm generate 32 or 512 MPI

3) The AIX binary distributed is 32 bit. What is the setting of bmaxdata
? Is building in 64 bit mode possible/tested? This is related to the
last question in terms of memory consumed by MPI buffers at high
concurrency. I could try a full 64 bit compile, but thought I would
check first.

Thanks much,

David Skinner

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