GPU-Powered Amber 11

By Matthew Dublin

Amber 11, the most recent release of the popular molecular dynamics software application, is now optimized to run on Nvidia GPUs. Depending on the type of simulations you're running, the Nvidia cards can accelerate tasks by up 100-fold over a traditional CPU-based implementation.

This latest version of AMBER is specifically designed to take advantage of Nvidia Tesla 20-series GPUs. According to Ross Walker, a professor at the San Diego Supercomputer Center, at the University of California, San Diego, and a principle Amber contributor, during the initial release of Amber 11, over a dozen users reported back speedups of 30-times on a range of bio-molecular simulations.

"With GPUs, we can now do most of our work at the desktop and that changes everything. Any research department looking to invest in computing resources to run AMBER should start by equipping every researcher with GPU-enabled workstations," Walker says.

For more info, you can visit Nvidia's Tesla Bio Workbench, which is now finally being referred to as a website and not an actual product.

Here's a video featuring Walker discussing Amber on GPUs from SC09: