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miniqmc input that's representative of QMCPack

Open jeacook opened this issue 7 years ago • 4 comments

I'm trying to quantitatively show (hardware level) that miniqmc is actually representative of QMCPack. We're using the CORAL2 NiO input, but not sure how to configure miniqmc to match that. Is this possible, and if so, which -g size really matches the CORAL2 NiO input?

jeacook avatar Jul 31 '18 23:07 jeacook

Based on the size chart -g "2 2 2" corresponds to the CORAL2 size.

ye-luo avatar Jul 31 '18 23:07 ye-luo

miniQMC captures the most computationally intensive pieces of QMCPACK but per piece percentage may differ significantly.

ye-luo avatar Jul 31 '18 23:07 ye-luo

There has been some information about miniQMC-QMCPACK performance added on the wiki page https://github.com/QMCPACK/miniqmc/wiki/Comparing-performance-with-QMCPACK

markdewing avatar Sep 25 '18 20:09 markdewing

Besides the system size, setting the acceptance ratio is critical: to emulate DMC a ratio around 0.999 is needed. DMC nearly always accepts a move. Miniqmc's default currently emulates a typical VMC run.

prckent avatar Sep 27 '18 01:09 prckent