QMCPACK / QMCPACK/qmcpack

DMC equilibration algorithms/implementation are buggy and need to be updated

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#3,133 5 comments 0 reactions 0 assignees View on GitHub
bug
Dominant language
C++
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403
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154
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1d 12h
Merged PRs (30d)
82

Description

**Describe the bug**

Jaron's ( @jtkrogel ) validation work #3082 for the new batched DMC driver has unearthed problems in DMC equilibration that are also present in the older CPU code. This indicates that the problem is not the result of a recent change, although there are also new problems found in the batched driver. For some runs the DMC population is not properly controlled and the equilibration period influences the results.

One puzzle is that only a subset of DMC runs appear to exhibit this problem. Even then, I think this is serious enough that a new release will be warranted when understood and fixed.

**To Reproduce**

See #3082 for reproducers

**Expected behavior**

DMC population should be stable. Trial energy and population should vary smoothly. Changes between blocks and sections should be modest. Choice of warmupsteps (equilibration period) should have no impact on the DMC energy at long time.

**System:**

Any.

**Additional context**

( Created this additional issue so that it is not lost in the batched validation effort. Originally discovered by CUDA out of memory error. )

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