I’m very pleased to announce the arrival of stage 1 of the group’s state-of-the-art GPU computing cluster, Monkey, named after the Chinese Zodiac of the Lunar New Year.

The cluster has 56 Nvidia Titan X GPU cards, for a combined power of over 300 Teraflops.

For a taste of what a single one of those GPU cards can do, an ab initio Hartree-Fock MD timestep of olestra (453 atoms, 2131 orbitals) takes only 44 seconds! For reference, a similar calculation with GAMESS on one CPU would take several hours!!

Watch this space for more blindingly fast quantum chemistry calculations!