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.
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
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