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NCSA deploys GPU-enabled TeraChem software on Lincoln cluster

NCSA has deployed the ab initio quantum chemistry package TeraChem 1.41 on the center’s hybrid CPU/GPU cluster, called Lincoln. This is the first time NCSA has provided a GPU-enabled chemistry application on its production GPU cluster.

“Before users were on their own to port their software to graphics-processing units,” said NCSA Director Thom Dunning. “By providing TeraChem on Lincoln, we’ve made it much easier for chemists to harness the power of GPUs to accelerate their calculations and improve their productivity.

TeraChem was initially developed by the research group led by Todd Martinez, now at Stanford University. NCSA’s Alexey Titov has contributed significant enhancements, including implementing d-functions for the energy calculation within Hartree-Fock and DFT methods, that will be available in the next production version of TeraChem. 

For more information on how NCSA, Stanford, and other partners are exploring the application of new computing technologies to the chemical sciences, see cyberchem.ncsa.illinois.edu.