Subject: estimate FP operations in Comp Chem

From: Steve Williams <[email-masked]>
Date: Fri, 25 Feb 2000 09:52:10 -0500

I'd like to invite the CCL community to help me make an estimate, somewhat
related to the "birth of computational chemistry" thread recently on CCL.

How many moles of floating point operations have been devoted to
computational chemistry?

As an example, a 1 teraflop machine, running for 5 years, nonstop, will
have done something on the order of 1E20 floating point operations, or
about 1/6000 of a mole.  

Since teraflop machines are new (all much younger than 5 years), and
certainly not devoted exclusively to computational chemistry, I suspect
that in the entire history of computational chemistry we have not (total in
the world) quite used a mole of operations.

I invite anyone who wishes to make their own estimates of total global
comp. chem. FP operations, and I'll summarize.  I am giving a talk next
month and thought this might be an amusing statistic to use.

Thanks,
Steve

*****************************************
Steve Williams               F    F    F
Chemistry                     \  / \  /
Appalachian State University   Al   Al
Boone, NC 28608               /  \ /  \
USA                          F    F    F
[email-masked]
828-262-2965
<http://www.acs.appstate.edu/~willsd>