Comparing performance with QMCPACK
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".
The QMCPACK timer for the main part of the particle loop is DMCUpdatePbyP::movePbyP, and this corresponds with the miniQMC timer Diffusion.
The non-local pseudopotential in QMCPACK is Hamiltonian::NonLocalECP and in miniQMC is Pseudopotential.
Time fraction for MiniQMC vs. QMCPACK. Run on dual-socket Skylake 8180. First grouping of bars (lighter colors) is miniQMC. Second grouping of bars (darker colors) is QMCPACK. Each bar in the grouping is a different thread count (1, 14, 28, and 56).
Absolute times using "-n 25 -r 0.999". These runs use 14 threads.
