BIG DATA

By Erika Strebel -- Over the summer of 2008, NCSA staff successfully designed and tested a system designed to expand software accessibility for students and worldwide users. NCSA hosted two workshops for the Institute for Chemistry Literacy Through Computational Science (ICLCS) from June 16 to June 27 and from July 14 to July 25. The events brought together approximately 100 high school chemistry educators from rural Illinois and introduced them to an improved version of WebMO, a Web-based molecular modeling software interface that makes quantum chemistry calculations. "What we did is take a software package and enhance it so it could be used on many computers at once, says Bernie Acs, NCSA database analyst and architect. Acs and research scientists Erik Jakobsson and Jay Mashl created an infrastructure to make WebMo function on a larger scale. The new interface allowed groups of 45 and 65 teachers to access the program through the Internet and independently manipulate molecules and make quantum chemistry calculations without special hardware or installing WebMO onto each individual personal computer. The system also makes calculations faster. "[The infrastructure] makes calculations very fast and all at once," says Mashl. "The high turnaround is perfect. Students can get results and discuss them all in a 50-minute class period." The enhancement also maintains a database of all the calculations all users have performed, allowing teachers to go back and see what students have done, says Acs. But the system used during the workshops will need to be expanded to accommodate more users. Acs anticipates that the 12 Web servers the WebMO interface runs on may not be enough to handle heavier traffic in the future. "It was so successful that teachers who were at the workshops want to start using it immediately," Acs says. The next step is to modify the prototype for deployment on an NCSA High Performance Computing cluster resource like Abe so more users can access the software at any given time. Mashl says that after this summer's workshops, they could expect over 2,000 students to be accessing WebMO. Anyone in the world can gain access to WebMO through the Internet. "It's going to work!" he says. "We just need to set it up and get people using it."