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To: fp_scientist who wrote (133142)	4/22/2001 9:50:04 PM
From: fyodor_	Read Replies (2) \| Respond to of 186894

fp: Quantum Chemistry is the name of my game. That still leaves a lot of possible variations ;-). Most of our quantum chemical calculations also include semi-classical and classical components. Anyway, I'm surprised you're seeing such good results on the P4. My own experience is pretty well reflected by Tim Wilken's ScienceMark (see links below), where various Athlon configurations (both SDR and DDR) best even the fastest P4. The "QMC" part of ScienceMark calculates the total energy of an H2O molecule. Of course, this system is very small and your mileage will most certainly vary ;-). (FYI, Tim uses a simple LCAO model, starting from HF wave functions.) Here's what Tim has to say about the programming of QMC: With every code you learn some nice nifty tricks of the trade and you think more about tradeoffs and such. This NEW QMC code, is not a memory hog ( 200 electrons probably takes 10megs of ram, maybe ) and it's extremely efficient with cache. It achieves 1 Instruction Per Clock cycle on x86 PC's and almost 75% efficiency on an Origin R10K. It's a nice beast and my pride and joy. Again, this is a very small system and unlikely to strain the memory too much, but it does show similar performance characteristics to the code we use. However, I should note that we don't use Fortran (except for the super computer stuff, that I don't work with)... The links: ScienceMark homepage: w3.physics.uiuc.edu JC's compilation of Sciencemark scores: jc-news.com -fyo