aim is not only to advance science and engineering in his
own research, but to create modeling and simulation tools other researchers, educators and students can use.
Thousands of them have done just that through NanoHUB, which among other things makes an educational version of NEMO 3-D available in a web interface.
NanoHUB is a TeraGrid science gateway, portals designed to make doing research on the grid easier.
Production-level, stable service is critical to the success of the gateways, says Klimeck
They must be turn-key for end users who aren't computational scientists.
Klimeck likens the situation to making computation as easy as making phone calls or driving cars, without being a telephone technician or an auto mechanic.
Overall, nanoHUB.org is hosting more than 90 simulation tools tapped by more than 6,200 users who ran more than 300,000 simulations in the past 12 months.
The hosted codes range in computational intensity from very lightweight to extremely intensive like NEMO 3-D and OMEN.
The nanoHUB.org site serviced more than 68,000 users in 172 countries with a system uptime of more than 99.4-percent.
More than 44 classes used the resource for teaching.
said it has become an infrastructure people rely on for day-to-day operations.
With NEMO 1-D, looking at nanoscale electronic structures was like examining a sandwich layer-by-layer for Gerhard Klimeck
colleagues, first one slice of bread, then the meat, cheese, mustard, the bread topper, all uniform, just a few atoms thick.
group also used TeraGrid resources at NCSA
and Purdue University's
Rosen Center of Advanced Computing's Condor pool, which draws unused computing cycles from idle machines around campus and elsewhere.
"These are extremely intensive calculations," said Klimeck, a Purdue electrical and computer engineering professor.
"The more processors you have, the faster you can get your work done.
OMEN should scale up almost linearly, he
The idea is to eventually use it on the coming generation of petascale supercomputers, capable of breaking the barrier of a 1,000-trillion calculations per second.
received an NSF PetaApps award for NEMO 3-D and OMEN development to make petascale engineering simulations for nano-electronic devices routine.
already employed the software in multimillion- atom simulations matching experimental results for nanoscale semiconductors.
"We're compute driven," said Klimeck, who also is the associate director for technologies of Purdue's Network for Computational Nanotechnology/ NanoHub.