Update Eref during warmup in the batched driver#4906
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Test this please |
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"Best estimate of the ground state energy." -> "Estimate of the ground state energy based on XYZ" |
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Have you done a large scale production run with this? e.g. Rerun 128 atom NiO for FOM. |
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When Frontier is back I will run NiO 128 with this then merge. Not expecting any issues, but worth checking. |
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From a Polaris 128 node run. The warmup follows the same trend as the old Summit run. |
prckent
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Jan 23, 2024
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Merging since Frontier is down for maintenance and Polaris data looks good.
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Test this please |
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Proposed changes
Old behavior Eref was set once at the beginning of a DMC run and then updated every step after warm up.
New behavior Eref also gets updated as the population average during warmup. It should not affect production stage.
I also documented
target_walkersWhat type(s) of changes does this code introduce?
Does this introduce a breaking change?
What systems has this change been tested on?
bora
Checklist