DeltaGroupNJUPT / Vina-GPU-2.1

Vina-GPU 2.1, an improved docking toolkit for faster speed and higher accuracy on the virtual screening
Apache License 2.0
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Err-9999:Unknown OpenCL error #39

Open Srhampions opened 1 month ago

Srhampions commented 1 month ago

I have compiled the Vina-GPU-2.1 in a Ubuntu 20 system (GPU) following the instructions with cuda 11.4 and boost 1.77 version, but face this error when trying to test the example.

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If you used AutoDockVina-GPU 2.1 in your work, please cite:

Ding, Ji, et al. Vina-GPU 2.0: Further Accelerating AutoDock

Vina and Its Derivatives with Graphics Processing Units.

Journal of Chemical Information and Modeling (2023).

DOI https://doi.org/10.1021/acs.jcim.2c01504

Shidi, Tang, Chen Ruiqi, Lin Mengru, Lin Qingde,

Zhu Yanxiang, Wu Jiansheng, Hu Haifeng, and Ling Ming.

Accelerating AutoDock Vina with GPUs.

Molecules 27.9 (2022): 3041.

DOI https://doi.org/10.3390/molecules27093041

And also the origin AutoDock Vina paper:

O. Trott, A. J. Olson,

AutoDock Vina: improving the speed and accuracy of docking

with a new scoring function, efficient optimization and

multithreading, Journal of Computational Chemistry 31 (2010)

455-461

DOI 10.1002/jcc.21334

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Using virtual sreening mode

Output will be in the directory ./test_out Reading input ... done. Setting up the scoring function ... done. Using heuristic search_depth Analyzing the binding site ... done. GPU Platform: NVIDIA CUDA GPU Device: Quadro RTX 6000 GPU Device: Quadro RTX 6000 Using random seed: -1739828047 Err-9999:Unknown OpenCL error

I try to change the ./Makefile content :OPENCL VERSION=-DOPENCL 3 0 ===> OPENCL VERSION=-DOPENCL 2 0 But it's not useful

Otherwise here is 'clinfo' output NOTE: your OpenCL library only supports OpenCL 2.2, but some installed platforms support OpenCL 3.0. Programs using 3.0 features may crash or behave unexpectedly

Srhampions commented 1 month ago

I have solved this question After changed the Makefile you just run make source the BUG was caused beacuse of my terminal make