Paul R. C. Kent
Paul R. C. Kent
Please send me your build script or upload here. The one for CADES is clearly well out of date and there is not a new enough cmake available system-wide to...
Test this please
Lets just watch the turnaround and reliability. Sometime "soon" we should update the compiler versions in CI.
@lshulen Good point. Totally agree. MiniQMC may be a good place to play, but for QMCPACK step 1 should involve the absolute minimum complexity and therefore minimum asynchronicity, possibly none....
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...
The plan is to make an official maintained QMCPACK repository with splines and updates at first. The idea is that they are clean, zero baggage, well documented and accessible for...
Please take a careful look at the one in this repo (here, https://github.com/QMCPACK/miniqmc ). I am not sure which branch is best though - someone else will need to chime...
I would start with only single precision real. This is the "legacy CUDA" default in mainline and the one used in benchmarks.
It looks like Peter's code has CPU, CUDA and Kokkos already. Peter - are/were these all working? It might well be better for Thomas to start with these since they...
@markdewing Those spline counts look very strange to me, but perhaps I misunderstand? a32-e384 = 32 atoms and 384 electrons, so 192 electrons per spin = 192 splines. The others...