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ccsb-scripps / AutoDock-GPU

AutoDock for GPUs and other accelerators
https://autodock.scripps.edu
GNU General Public License v2.0
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Subject: Help with AutoDock-GPU installation – CUDA Verification Failed #275

Open khandokaryogesh opened 1 month ago

khandokaryogesh commented 1 month ago

Hello,

I am new to molecular docking and currently trying to install and run AutoDock-GPU on my Ubuntu system. While following the installation instructions for AutoDock-GPU, I encountered an issue when running the make DEVICE=CUDA command. Here is the error I get **Using Cuda 12.0 Compiling for targets: 52 53 60 61 62 70 72 75 80 86 87 89 90 Makefile:34: * Cuda verification failed. Stop.

have installed CUDA 12.6, and I have verified that the necessary CUDA libraries and header files are present in the system. My GPU is an NVIDIA L40S, and nvidia-smi reports the following:

Driver Version: 560.35.03 CUDA Version: 12.6

I have set the following environment variables:

export GPU_INCLUDE_PATH=/usr/local/cuda/include export GPU_LIBRARY_PATH=/usr/local/cuda/lib64 Despite this setup, the CUDA verification step fails, preventing the compilation of AutoDock-GPU. Could you please guide me on how to resolve this issue or identify what might be going wrong?

Any help would be greatly appreciated!

rwxayheee commented 1 month ago

Hi @khandokaryogesh If you haven't changed Makefile: https://github.com/ccsb-scripps/AutoDock-GPU/blob/2e658c318d60806bc6bb361f11f8535d5fb1fe1f/Makefile#L29-L34

Based on the output you got, you were able to locate nvcc (which indicates version 12.0, not 12.6; this is likely a nvcc in your PATH but not the one you wanted) but the target numbers were not printed. It's very likely that the test executable (test_cuda) were not compiled successfully by: https://github.com/ccsb-scripps/AutoDock-GPU/blob/2e658c318d60806bc6bb361f11f8535d5fb1fe1f/test_cuda.sh#L34 (which is nvcc -I$GPU_INCLUDE_PATH -L#GPU_LIBRARY_PATH -lcuda -lcudart -o test_cuda test_cuda.cpp)

I have only tested up to CUDA 12.4. I also never tested the driver version or on NVIDIA L40S. Not very sure what went wrong with the compilation of test codes, but it might be helpful to run nvcc -I$GPU_INCLUDE_PATH -L$GPU_LIBRARY_PATH -lcuda -lcudart -o test_cuda test_cuda.cpp, without &> /dev/null, to see the standard output and errors. Also, if you want to use CUDA 12.6, make sure you have the right nvcc in PATH.

atillack commented 1 month ago

@khandokaryogesh I agree with @rwxayheee, this is likely a case of nvcc in your path being different from the directories used. Please post the output of the test compilation nvcc -I$GPU_INCLUDE_PATH -L$GPU_LIBRARY_PATH -lcuda -lcudart -o test_cuda test_cuda.cpp.