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Update find_w call sites #114

Merged
merged 1 commit into from
Mar 5, 2024
Merged

Update find_w call sites #114

merged 1 commit into from
Mar 5, 2024

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pmrv
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@pmrv pmrv commented Mar 1, 2024

ca61abc changed its signature but did not change how it is called in liquid and alchemical modes.

ca61abc changed its signature but did not change how it is called
in liquid and alchemical modes.
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pmrv commented Mar 1, 2024

So sadly even with this I get all nan's for the liquid free energy. I've traced it until integrate_rs. If I call that function manually it gives me back finite numbers, but in the actual run (see attachment) it's all nan. A hint is that in the report.yaml the free energy (of the NVT reference, I guess) is already nan. But I'm stuck here because I don't know where that reference energy comes from. Can it be some problem with uhlbeck-ford model? I've check the traj.melt snapshot, but it seems ok.

liquid.gz

@srmnitc srmnitc merged commit 2a868ba into ICAMS:main Mar 5, 2024
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srmnitc commented Mar 5, 2024

Thanks @pmrv. I merged this in. The issue in liquid was coming from integrator trying to take log(0), fixed in #117. This happened when the pair style had multiple elements, but only one was present in the structure. This would work now. I have also released v 1.3.6 on conda and pip.

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srmnitc commented Mar 5, 2024

Just FYI: I found this from error.out, where it was complaining about division by zero.

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2 participants