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Segmentation Fault - Core Dumped #28

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shimikiyoko opened this issue Aug 26, 2023 · 3 comments
Open

Segmentation Fault - Core Dumped #28

shimikiyoko opened this issue Aug 26, 2023 · 3 comments

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@shimikiyoko
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I have been trying to run Unidock for 10 ligands at once. Where receptor and ligand is in pdbqt format and conf file is also made.
here i am putting the CLI and error facing, kept run on gpu.


Screenshot from 2023-08-26 15-39-32

here is conf.txt
Screenshot from 2023-08-26 15-39-57

GPU
Screenshot from 2023-08-26 15-45-58

Kindly resolve it asap.

@caic99
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caic99 commented Aug 26, 2023

Hi @shimikiyoko ,
Thank you for trying Uni-Dock. The gpu_batch parameter should contain the paths to the ligands. Please see readme for an example.
Selecting a path with ligands only is indeed a more friendly way. We'll add this feature soon.

@shimikiyoko
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Yes, the path given above is to the ligands directory.

@caic99
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caic99 commented Aug 28, 2023

Yes, the path given above is to the ligands directory.

@shimikiyoko

--gpu_batch: filepath of the ligands to dock with GPU (PDBQT), enter multiple at a time, separated by spaces (" ")

Please see the examples from readme.

You can consider using ligand_index param. Please see faq #2

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