Prof. Bill Daub Awarded XSEDE Research Allocation

Harvey Mudd College’s computational chemistry lab has been awarded supercomputing resources to support two senior thesis studies on density functional theory (DFT) calculations applied to ketal and ortho ester Claisen rearrangements. The award (165K core hours + 2 TB disk space) is worth about $8,000 for the first year and renewable based on the needs and progress.

Chemistry Professor Bill Daub was awarded startup allocations from the Extreme Science and Engineering Discovery Environment (XSEDE) in 2016 and his students (Gabriel Phun ‘18 and Kareesa Kron ‘18) used the allocations for their summer research, producing a significant amount of results. One of his students, Gabriel Phun ‘18 told us the story of his summer research.

Based on the results, Prof. Daub (PI) and CIS’ Dr. Jeho Park (Co-PI) worked together and requested a substantial amount of computing time from two supercomputer centers (San Diego Supercomputing Center and Texas Advanced Computing Center). The proposal went through a competitive process, designed in a similar fashion to the NSF peer-review system. The committee notified us of its approval on December 15, 2017. The new research allocation, which is good until the end of 2018, will provide enough computing power for the students’ senior thesis studies. Unlike the startup allocations, which have some limitations like the project term being only one year, the research computing allocations can be renewed after the first year and more computing time may be added as needed based on the project progress. If you would like to know more about supercomputer resources through XSEDE, please contact Jeho Park at

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