Re: [AMBER-Developers] release plans

From: Ben Roberts <>
Date: Tue, 20 Apr 2010 21:03:29 -0400


I've just done a run-through of the 18 April RC, patched with Dan's patch.

I also tried RISM MPI this time.

I noticed a couple of things there. First is that until Amber proper is installed, numprocs.awk is missing, with the result that a number of RISM MPI tests complain with the following message (or similar):

awk: can't open file ../../../test/numprocs.awk
 source line number 1 source file ../../../test/numprocs.awk
 context is
>>> <<<
./Run.rism_min: line 11: [: : integer expression expected

I suppose that means a copy of numprocs.awk just needs to be put in the appropriate place.

Also, with 2 CPUs, things pretty much pass, but with 4 or 8, RISM MPI seems to get much more problematic. Maybe it's just rounding errors, but I'm not sure - the diffs are numerous. I've attached them.

I'm in the process of posting a results summary for Tools and Amber to the wiki.


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Received on Tue Apr 20 2010 - 18:30:02 PDT
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