Chun Cai
Chun Cai
Hi @XingyuLiao , CPU task is required to parse and construct PDBQT data structures. After that, GPU will be used in the docking phase. How long did you stuck in...
@XingyuLiao And please check you are using --gpu-ligand but not --ligand. Would you provide your full command line for us.
Hi @XingyuLiao , I compiled Uni-Dock from source code and successfully finished the task under `examples/screening_test`. I use ubuntu 22.04 with WSL2, on my 3070 Ti 8GB GPU. It seems...
Hi @yuanfeifuzzy , You can set `CUDA_VISIBLE_DEVICES` env var for each `unidock` process to select the GPU.
@yuanfeifuzzy Thanks for your advice!
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...
> 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...
Hi @VenthaulZI , Would you provide the core dump file and the input files for us to debug? Thanks.
> Now we only have CI tests under GNU Env. While our production environment is based on Intel oneAPI, which is not tested in CI pipeline.
@pxlxingliang Would you verify if the problem in #2844 still exist? Thanks.