amber-developers: recent local code changes to sander

From: David Case <case.scripps.edu>
Date: Thu, 12 Oct 2006 14:43:27 -0700

My guess about the recent sander parallel problems is that the culprit
is likely to be the changes in parms.f ( and perhaps rdparm.f ) that Mike
put in Oct. 3 or so.

The change in parms.f eliminates the "rparms" common block, but this is
used in parallel.f to broadcast the parameters to the non-master nodes.

I haven't tested this yet, but it certainly looks and smells like a bug.

...dac
Received on Sun Oct 15 2006 - 06:07:03 PDT
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