People - Written by on September 12, 2011

Workshop Introduces Chemists to High-Performance Computing

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Attendees get hands-on experience with HPC pros

The OLCF’s Rebecca Hartman-Baker and Adam Simpson added their expertise recently to a weeklong workshop designed to bring more chemistry faculty and students into the world of high-performance computing (HPC).

The training, entitled “HPC in Chemistry II,” was sponsored by ORNL’s Joint Institute for Computational Science (JICS) and the University of Tennessee–Knoxville (UTK). It was held August 8–12 at the UTK campus.

The workshop offered college chemistry students and professors high-performance computing courses led by ORNL, JICS, and UTK staffers. Hartman-Baker explained that the number-crunching ability of supercomputers is especially suited for chemistry research, adding that OLCF programmers at the workshop were able to meet and establish ties with future computational chemists.

Simpson, who lectured on introductory computing with graphics processing units (GPUs), said the workshop offered a great outreach opportunity to help users transition to the next level of high-performance computing.

ORNL research associate Benjamin Mintz was a 2009 participant in the first “HPC in Chemistry” event and co-organized the current workshop. Mintz described the hands-on activities as targeted for beginner-to-intermediate chemistry software developers, ranging from simple “hello world” MPI examples, to vector addition on general-purpose GPUs, to the writing of a parallel Monte Carlo program.

“This is a free workshop that is open to the scientific community,” said Mintz. “It’s not every day that students and researchers get to interact with experienced high-performance computing professionals.”

For more information please see https://sites.google.com/site/hpcinchemistry/

by Sandra Allen McLean