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QMCPACK / qmcpack

Main repository for QMCPACK, an open-source production level many-body ab initio Quantum Monte Carlo code for computing the electronic structure of atoms, molecules, and solids with full performance portable GPU support
http://www.qmcpack.org
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Fixes #5069 #5079

Closed ye-luo closed 3 days ago

ye-luo commented 3 days ago

Proposed changes

MCpopulation::saveWalkerConfigurations should only save data from internal walker configurations not particlesets. It affects DMC restart.

What type(s) of changes does this code introduce?

Does this introduce a breaking change?

What systems has this change been tested on?

epyc-server

Checklist

prckent commented 3 days ago

Test this please

ye-luo commented 3 days ago

It seems that I made a fix to VMC but there is actually no change to VMC. DMC is the one got affected. Due to branching, coordinates in ParticletSets may not be the same as Walkers. Using the former one for restart is incorrect.

prckent commented 2 days ago

I was wondering about any similar Walker / ParticleSet manipulations that might be lurking in the DMC sources. There are reports of the batched code paths being noisier than legacy, so perhaps there is some similar confusion.

ye-luo commented 1 day ago

I was wondering about any similar Walker / ParticleSet manipulations that might be lurking in the DMC sources. There are reports of the batched code paths being noisier than legacy, so perhaps there is some similar confusion.

Would like to know what the reports are especially those after Jan 2024.