Materials Modelling, Data Visualization and Computing

Jerry Hagon

Output from AIMview

My work is mostly in the areas of computer systems design and management. I am also interested in data visualization having written and maintained the AIMview tool for visualizing the output from Patrick Briddon's AIMpro code. AIMview is part of a more general graphics interface to AIMpro called AIMproDX written jointly by myself and Patrick Briddon. Both AIMview and AIMproDX utilize a general purpose, open source, visualization system called OpenDX (originally written by staff at IBM). Some example output from AIMview is shown on the right.

I have designed, built and maintained gigabit high-performance computing clusters for both the Materials Modelling Group and the Molecular Photonics Group. This involves not only building the physical hardware, but also providing a full development and run-time environment – in particular, setting up an appropriate batch queue system and writing batch script templates suitable for running parallel applications based on standards such as MPI.

I am the system administrator for several server systems for various groups in the Chemistry school and recently redesigned and upgraded the NMR computer cluster and server in the chemistry school. I have also recently installed the computer network which forms part of the Chemistry School Outreach Laboratory.