Closed Maxim-93 closed 1 year ago
This may surprise you, and I was surprised too when I found the problem. You must have downloaded the tarball or the zip file directly from the release page, both of which lack the git submodule info that are normally included in the git clone. The bigger surprise to me is that people have been complaining about it since 2012...
If you don't want to clone the entire git repo, I'd recommend the following command
git clone --depth 1 --branch v1.3.0 https://github.com/tinkertools/tinker9
Also, I believe that tinker9 no longer requires nvhpc if gpu_lang=cuda
is used in your CMake config.
Right that seems to have done the trick! For the sake of other users, I did the following:
git clone --depth 1 --branch v1.3.0 https://github.com/tinkertools/tinker9
cd tinker9 && mkdir build
cd build
cmake -DCMAKE_Fortran_COMPILER=gfortran -DCOMPUTE_CAPABILITY=70 ..
make
make test
Additional info: My OS is Ubuntu 22.04 and I have cuda in my .bashrc as:
export PATH=/usr/local/cuda-11.8/bin${PATH:+:${PATH}}
Thanks again!
Initially ran the following:
cmake -B /home/tinker9-1.3.0/build -S /home/tinker9-1.3.0
which gave this error:
As this was an issue with the compiler (and given that in the Tinker9 installation instructions, it's specified that both CUDA and NVHPC is needed for one of the next steps), I installed NVHPC as I already have CUDA installed.
This then led to the following error message when rerunning the above command:
Also, running the following:
FC=gfortran compute_capability=70 gpu_lang=cuda cmake ..
Not entirely sure how to proceed here.