Unable to execute

[parazue]

AutoDock-GPU version: v1.5-release

Running 183279 docking calculations

Cuda device: NVIDIA GeForce RTX 3080 Ti Available memory on device: 11411 MB (total: 12045 MB)

CUDA Setup time 0.060360s

Running Job #1: Device: NVIDIA GeForce RTX 3080 Ti Grid map file: 7o55-apo_h.maps.fld Ligand file: ZNP100001.pdbqt Using heuristics: (capped) number of evaluations set to 1132076 Local-search chosen method is: ADADELTA (ad) SetKernelsGpuData copy to cData failed invalid device symbol autodock_gpu: ./cuda/kernels.cu:130: void SetKernelsGpuData(GpuData*): Assertion `0' failed. Aborted (core dumped)

Describe the bug A clear and concise description of what the bug is along with relevant output.

To Reproduce Show us how to reproduce the failure. Please include which options are used (i.e. --filelist, --import_dpf). If you can, please also share with us the necessary files (receptor and ligand PDBQT files, AutoDock maps or DLG files, etc,..).

Expected behavior A clear and concise description of what you expected to happen.

Information to help narrow down the bug

• Which version of AutoDock-GPU are you using?
• Which operating system are you on?
• Which compiler, compiler version, and make compile options did you use?
• Which GPU(s) are you running on and is Cuda or OpenCL used?
• Which driver version and if applicable, which Cuda version are you using?
• When compiling AutoDock-GPU, are GPU_INCLUDE_PATH and GPU_LIBRARY_PATH set? Are both environment variables set to the correct directories, i.e. corresponding to the correct Cuda version or OpenCL library?
• Did this bug only show up recently? Which version of AutoDock-GPU, compiler, settings, etc. were you using that worked?

[atillack]

@parazue Your issue sounds similar to #172 - please try to compile with TARGETS=86.

Seeing that you are aiming to dock 180k ligands, I would also suggest compiling with OVERLAP=ON and to test both the Cuda and the OpenCL implementation (DEVICE=OCLGPU) on a representative set of your ligands to determine which gives you better performance.