Subject: Benchmarks

From: [email-masked]
Date: Tue, 13 Apr 1999 14:16:53 -0700

Over the past couple of days there has been a discussion about Jaguar,
from Schrodinger, Inc.   Bill Glauser has called for comparisons with
other codes, a call which I would second.  In the past, PNNL has supported
a benchmark activity, which led to a report that was made available over the
web.  Unfortunately, constructing such a meaningful benchmark is a
considerable amount of work and not everyone is as happy as Schrodinger, Inc.
to have their software compared with the competition.

In my experience, each of the major electronic structure packages has it's
strengths and weaknesses.  In part, that's why it's a nontrivial exercise to
run a useful set of benchmarks.  It's much easier to simply take any set
of calculations that are handy and quickly run them.  Such results are only
one step removed from purely anecdotal reports of how much faster code A
is than code B.

Until purchasers of these packages support (demand?) the sorts of head-to-head
comparisons that you might find in a Consumer's Report article on family
sedans, people will have to be content with information that is far from
complete.

Dave

-- 

David Feller                                | Mail Stop K1-96
Environmental Molecular Sciences Laboratory | Box 999
Battelle Pacific Northwest National Lab     | Richland, WA 99352
                                            | 
e-mail:[email-masked]                  | Fax: (509)-375-6631