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My background: I am a HPC sysadmin, and I administer a cluster of about 240 nodes. I have a PhD in astrophysics, and have done research in computational medical
by drauh 14y ago
My background: I am a HPC sysadmin, and I administer a cluster of about 240 nodes. I have a PhD in astrophysics, and have done research in computational medical physics. The users I currently support are mostly people who molecular dynamics codes.
Molecular dynamics could an ideal match for the hardware and your own knowledge: the standard MD codes (NAMD, VASP, Wien2k, Quantum Espresso) in the field are all well-tested and debugged. Some of them (NAMD at least) can also take advantage of GPUs. These codes represent hundreds of person-hours of R&D. I advise against reinventing the wheel. In fact, in almost all established computational science endeavours, it is safe to say that you should not start from scratch. And definitely not if you have just a single semester.
I don't know much about existing quantum monte carlo codes, nor how mature the application of GPUs is to QMC. I assume you will do a brief literature review. (Brief because one semester means that the scope of your project has to be fairly well-limited.) Communicate with QMC practitioners via mailing lists etc, too. There are bound to be some problems people have that they just never got round to figuring out due to other priorities. Parallel programming is hard, GPU programming is hard, and transforming serial algorithms into GPU-efficient algorithms is hard. But that's half the fun. :)
- Xcelerate 14y agoYeah, I definitely couldn't and wouldn't reinvent the wheel in one semester :) I have, in fact, been using LAMMPS on Kraken (the other supercomputer at Oak Ridge) for my research, but I decided for this project I would do something a little different so I can learn something new. The literature I have read thus far on GPU QMC seems to indicate that it's a fairly recent endeavor and has only been tested on small clusters. Of course, I need to do a deeper search before I begin working on anything, but if the field could use help scaling it up to something the size of Titan, then that could provide an order of magnitude increase in the kind of processing available and significantly help research that relies on QMC. If I could even make a small dent in the progress and add a new simulation technique to my knowledge-base, I think that would be a successful project!