[Beowulf] Computational Astronomy?

Donald Shillady quantummechanicsllc at msn.com
Mon Nov 26 10:20:31 PST 2007

While I am considering building a microWulf to run GAMESS on small molecules it seems to me that there are many small molecules in intersteller space and the (parallel) GAMESS program can do pretty accurate calculations of molecular vibrations.  Although H2 is probably the most common molecule in space there are a number of carbon compounds.  One interesting molecule (with a bad odor) is carbon suboxide (C2O3) which i believe has been detected in the Martian atmosphere.  While it may difficult to do anything that the NASA folk have not done yet (Google Bauschlicher & Taylor), the question of organic chemistry in space is surely not complete and there are radio-astronomy spectra of many small organic molecules.  A copy of Herzberg's "Spectra of Polyatomic Molecules" will be helpful and one could perhaps fill in gaps of known experimental data with calculated values.  Another parallel program for Quantum Monte Carlo electronic calculations may be available as the ZORI program from Prof Alan Aspuru-Guzik in the Harvard Chemistry Dept. or from his former mentor Prof. Lester on the West Coast.  The ZORI program is very accurate but requires HUGE (!) amounts of parallel cycles.  There is plenty to do if you check around with Quantum Chemists who are on the historical cusp of doing calculations that are as accurate as experimental measurements.  There is no end to the need of Quantum Chemistry for computer time and an idle computer is like a vacuum ready to suck in some molecules! If you like to talk Materials Scientists, there is a lot of interest at NRL and other military labs on nano-technology devices which require massive runs on large clusters of organometallic compounds.  See if you can find a way to download the "deMon2k" program for such studies.  There is a LOT of interest in predicting clusters which have magnetic moments for computer memory devices.  Then again another holy grail under study is to find a solid state material that will store hydrogen safely for use by automobiles running on electric motors with voltage from hydrogen fuel cells.  There is plenty to do with an idle computer! 
Don Shillady
Emeritus Professor of Chemistry, VCU
Ashland Va (working at home)> Date: Mon, 26 Nov 2007 11:40:20 -0500> From: HuntressGB at Npt.NUWC.Navy.Mil> To: beowulf at beowulf.org> Subject: [Beowulf] Computational Astronomy?> > Hi Everyone,> > I have a small but functional 12 node cluster that unfortunately has outlived its usefulness. It was purchased for a particular project, served me well and now spends it's life powered down, which is a shame. Since it is still perfectly functional, I could easily give it another job, if I had one. > > I have always had an interest in recreational astronomy, and I do a small amount of planetary and solar viweing with my little meade scope. This weekend I installed SAOImage DS9 on my macbook and I re-discovered a vast archive of online astro imagery such as SOHO, MAST, Chandra and many others.> > It seems that there may be more data available than people. If there are any astronomy researchers here, I was wondering what useful work could be done with these data archives, an idle cluster, and some MPI programming skills.> > > Regards,> > Gary Huntress> Code 4113> Naval Undersea Warfare Center> Newport, RI 02841> 1-800-669-6892 x28990> Blackberry: 401 256-1916> > > > > > _______________________________________________> Beowulf mailing list, Beowulf at beowulf.org> To change your subscription (digest mode or unsubscribe) visit http://www.beowulf.org/mailman/listinfo/beowulf
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