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This is really exciting! (I'm actually running a molecular dynamics simulation on Titan right now.) What I would like to see though, is also a return to an inc

This is really exciting! (I'm actually running a molecular dynamics simulation on Titan right now.) What I would like to see though, is also a return to an increase in absolute processing speed. GPUs and more nodes are great for simulating larger systems of molecules and atoms, but they are actually worse for simulating longer timespans. For example, one of my projects was a small carbon crystallite of 136 atoms. I ran that one on my laptop because it would have taken just as long on Titan. Problems like protein folding require a sequential series of operations where each step depends on the last one. Right now, the solution to this is specific ASIC systems (like Anton) but then that is a lot of money invested into a machine that can only be used for one purpose. Regardless, most of my work is size bound rather than time bound, so Summit will be great!

eslaught 12y ago
> GPUs and more nodes are great for simulating larger systems of molecules and atoms, but they are actually worse for simulating longer timespans. For a number of reasons, that's basically not going to happen. CPU single-threaded performance is still increasing slowly, but probably not by enough to satisfy your simulation needs. In a lot of these cases, the only practical solution (assuming you can't spend the money on custom hardware) is to go back to the code and optimize the hell out of it. Partly this means clever low-level optimizations, but it might involve switching to programming models that help make better use of the hardware. For example, S3D, a combustion simulation which was one of the acceptance tests for Titan, runs about 2x faster under Legion (my research project) compared to the previous OpenACC code hand-tuned by Cray and NVIDIA engineers [1]. If that sounds interesting to you, feel free to contact me, and if you'll be at SC next week maybe we can meet up. [1]: http://legion.stanford.edu/pdfs/legion-fields.pdf http://legion.stanford.edu/pdfs/legion-fields.pdf

eslaught 12y ago

> GPUs and more nodes are great for simulating larger systems of molecules and atoms, but they are actually worse for simulating longer timespans. For a number of reasons, that's basically not going to happen. CPU single-threaded performance is still increasing slowly, but probably not by enough to satisfy your simulation needs. In a lot of these cases, the only practical solution (assuming you can't spend the money on custom hardware) is to go back to the code and optimize the hell out of it. Partly this means clever low-level optimizations, but it might involve switching to programming models that help make better use of the hardware. For example, S3D, a combustion simulation which was one of the acceptance tests for Titan, runs about 2x faster under Legion (my research project) compared to the previous OpenACC code hand-tuned by Cray and NVIDIA engineers [1]. If that sounds interesting to you, feel free to contact me, and if you'll be at SC next week maybe we can meet up. [1]: http://legion.stanford.edu/pdfs/legion-fields.pdf http://legion.stanford.edu/pdfs/legion-fields.pdf