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NaN in short-LiH_ae-vmc_msdj-1-16 #5181

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prckent opened this issue Sep 23, 2024 · 0 comments
Open

NaN in short-LiH_ae-vmc_msdj-1-16 #5181

prckent opened this issue Sep 23, 2024 · 0 comments
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@prckent
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prckent commented Sep 23, 2024

Describe the bug

NaN guard tripped with grads[1]=-nan for particle 2 in gcc no mpi mixed debug build.

https://cdash.qmcpack.org/testSummary.php?project=1&name=short-LiH_ae-vmc_msdj-1-16&date=2024-09-23

All the other builds are behaving, so hopefully more of a precision issue than a logic bug. From the pass/fail log, occurs about 1 in 10 runs.

To Reproduce

develop, ctest -R short-LiH_ae-vmc_msdj-1-16

Expected behavior

No NaN.

System:

nitrogen2
@prckent prckent added the bug label Sep 23, 2024
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