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cole-group / FEgrow

An Open-Source Molecular Builder and Free Energy Preparation Workflow
https://cole-group.github.io/FEgrow/
MIT License
115 stars 19 forks source link

Scoring issue #78

Open chikitng opened 1 month ago

chikitng commented 1 month ago

When I run 'cs.evaluate(num_conf=50, platform='CPU', gnina_gpu=True)', I get the warning: 'WARNING - Unmanaged memory use is high. This may indicate a memory leak, or the memory may not be released to the OS.'

Will this affect the result? Thanks!

bieniekmateusz commented 2 days ago

Hi, sorry for the late reply (baby time). I believe I saw this on a small GPU before. I assumed this was GNINA checking if there is X left on the GPU, and if that's the case it issues the warning. I'll try to find some time to verify this soon but I am again away atm!