The SUNCAT Center for Interface Science and Catalysis has dedicated access to two centrally managed super computer clusters: the Stanford Research Computing Facility (SRCF) with 3570 dedicated compute cores and at SLAC Computing Services (SCS) with 4000 dedicated compute cores and 48TB of dedicated RAID6 storage with tape backup. SUNCAT furthermore utilizes idle cores of other groups at the above resources as well as the computing facilities of the LCLS.
SUNCAT uses a variety of electronic structure codes on the resources: Quantum Espresso, VASP, GPAW, FHI-AIMS, and FEFF. For more details see the Software page.With its large number of student and postdoctoral users, SUNCAT also relies on external computing resources such as e.g. INCITE, where we had access to 50 million core hours, and NERSC, where we were are currently granted 12 million CPU hours. SUNCAT is also exploring running electronic structure codes on AWS.
Computational data is made available from out open database platform Catalysis-hub.org.