Commodity supercomputing, was: Re: NDAs Re: [Beowulf] Nvidia, cuda, tesla and... where's my double floating point?

Perry E. Metzger perry at piermont.com
Tue Jul 1 10:44:48 EDT 2008


Joe Landman <landman at scalableinformatics.com> writes:
> I see a curious phenomenon going on in crash simulation and NVH.  We
> see an increasing "decoupling" if you will, between the detailed
> issues of simulation and coding, and the end user using the simulation
> system. That is, the users may know the engineering side, but don't
> seem to grasp the finer aspects of the simulation ... what to take as
> reasonably accurate, and what to grasp might not be.
>
> I don't see this in chemistry, in large part due to many of the users
> also writing their own software.

On the contrary. I know computational chemistry specialists who
worry about users of the common commercial software (Gaussian,
Jaguar, etc.) not knowing what to believe and what not to
believe in the output.

Since I've seen people in synthetic organic labs running the
simulation software to design possible synthetic pathways without
understanding the software, I think this worry is perfectly valid. The
overwhelming majority of users are not computational chemists at all
-- they're ordinary organic chemists, and they don't have a good gut
feel for what the limitations of the tools are.

I know of very few users of computational chemistry software who roll
their own. Try reading the computational chemistry mailing lists for a
little while, or reading the journals, and you'll get a feel for what
the average user is like. There might be a lot of people writing
software out there, but there are vastly more who just want to get
answers and don't understand how the programs work at all.


Perry
-- 
Perry E. Metzger		perry at piermont.com
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