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Comparing performance with QMCPACK
Mark Dewing edited this page Sep 20, 2018
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The key kernels from QMCPACK are present in miniQMC, but the relative importance of each kernel may not be retained.
The inverse determinant update is an N^3 operation, and increasingly dominates the run time as the system size increases.
In miniQMC, the timer is Update/Determinant
. In QMCPACK, the timer is DiracDeterminantBase::update
The acceptance ratio option (-r
) affects the number of inverse updates performed.
The default setting is 0.5, which corresponds the acceptance ratio of a VMC run. To more accurately reproduce a DMC run, use an acceptance ratio 0.99 (-r 0.99
)
To more closely reproduce the number of calls from the DMC NiO test cases, use "-n 25 -r 0.999"