Unidock seems to be not progressing.

[majumderS]

Hi I have run unidock before using the run_dock.py script, it successfully ran. But it has not been running since after that. I have checked the path of unidock : /usr/local/unidock/unidock and checked path of receptor and ligands as well. It just stops at the following screen even for 4-5 ligands.

/usr/local/unidock/unidock --receptor ./test_files/2eh9.pdbqt --ligand_index def_ligands2.txt --center_x 4.48 --center_y -2.42 --center_z 2.14 --size_x 22 --size_y 22 --size_z 22 --dir ./result2/2eh9 --exhaustiveness 200 --max_step 40 --num_modes 10 --scoring vina --refine_step 3 --seed 5

[majumderS]

GPU hows at 100% . Any help would be appreciated.

[ysyecust]

Hi I have run unidock before using the run_dock.py script, it successfully ran. But it has not been running since after that. I have checked the path of unidock : /usr/local/unidock/unidock and checked path of receptor and ligands as well. It just stops at the following screen even for 4-5 ligands.

/usr/local/unidock/unidock --receptor ./test_files/2eh9.pdbqt --ligand_index def_ligands2.txt --center_x 4.48 --center_y -2.42 --center_z 2.14 --size_x 22 --size_y 22 --size_z 22 --dir ./result2/2eh9 --exhaustiveness 200 --max_step 40 --num_modes 10 --scoring vina --refine_step 3 --seed 5

If the number of exhaustiveness is reduced, for example, set to 128, 64. Can the process be completed successfully?

[majumderS]

No, it didnt run successfully. It's stuck for one ligand also at Performing docking (random seed: 5) ...

[ysyecust]

@majumderS We have updated the code. You can try again. If it still fails, is it convenient to provide the failed source file?