[AMBER-Developers] pretty severe bug in Amber11 pmemd Makefile?

From: case <case.biomaps.rutgers.edu>
Date: Tue, 24 Aug 2010 15:10:40 -0400


I just ran across this while running GPU benchmarks, but I'd like to see
if maybe I'm missing something:

The Makefile in amber11/src/pmemd/src has load lines that begin:


The problem is that PMEMD_OPTFLAGS is *not* set in config.h; this looks like
a typo, and should be $(PMEMD_FOPTFLAGS).

The upshot is that pmemd with a stock compile (using Intel compilers)
does not have the -fast flag passed to the loader, leading to severe
reductions in performance (greater than three-fold slowdown for me).

It's a simple bugfix, but I don't want to be chicken-little if I am missing
something here....Can someone (Ross?, others) look into this?


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Received on Tue Aug 24 2010 - 12:30:05 PDT
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