ccsb-scripps / AutoDock-GPU

AutoDock for GPUs and other accelerators
https://ccsb.scripps.edu/autodock
GNU General Public License v2.0
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Cuda is not available #272

Closed sustech-cym closed 1 month ago

sustech-cym commented 1 month ago

Dear developer,

Thanks for you fantastic work. There is a small problem for me. My code was attached behind and I have no idea what happen.

$ make DEVICE=GPU NUMWI=64 OVERLAP=ON TARGETS="89"
Using Cuda 11.8
Compiling for targets: 89
Cuda is not available, using OpenCL

Please make sure to set environment variables
GPU_INCLUDE_PATH and GPU_LIBRARY_PATH

Building adgpu_analysis ...
g++ \
./host/src/calcenergy.cpp ./host/src/getparameters.cpp ./host/src/main.cpp ./host/src/miscellaneous.cpp ./host/src/performdocking.cpp ./host/src/processgrid.cpp ./host/src/processligand.cpp ./host/src/processresult.cpp ./host/src/setup.cpp \
-std=c++17 -I./common -I./host/inc -DVERSION=\"v1.5.3-104-g2e658c318d60806bc6bb361f11f8535d5fb1fe1f\" \
-o./bin/adgpu_analysis \
-DUSE_PIPELINE -fopenmp -O3 -DTOOLMODE
make: g++: No such file or directory
make: *** [Makefile.OpenCL:257: otool] Error 127

My GPU was 4060Ti, and I think my env variable is OK.

$ echo $GPU_LIBRARY_PATH
/usr/local/cuda-11.8/lib64
(gpu) cym@CYM:~/AutoDock-GPU$ echo $GPU_INCLUDE_PATH
/usr/local/cuda-11.8/include

Could you give me some advise?

diogomart commented 1 month ago

Did you close because you figured it out? You need to install the compiler (g++)

sustech-cym commented 1 month ago

Thanks for your reply. Everything work well when I closed the issue, after installing the compiler (g++).

Sorry for my poor knowledge on computation. I confirmed the gcc status when I create the issue. I thought gcc and g++ were the same thing.

diogomart commented 1 month ago

Thanks for clarifying!