[QE-users] compiling GPU enabled version of QE: q-e-gpu-qe-gpu-6.4.1a1.tar.gz

[Mohammad Moaddeli]

Dear all,

Thanks to the discussions with Pietro, I could successfully install QE on a
supermicro x10, xeon E5-2650, NVIDIA GTX 1080 ti system (CentOS 7.7) with
following steps:

1) download the graphic card driver from NVIDIA website (version 430 for
me) and install it.
2) type "nvidia-smi" and " pgaccelinfo " in terminal to check if the driver
is installed correctly.
3) install PGI compiler with all of its components. (for me, the 19.4
version is installed)
4) install CUDA (PGI has cuda itself, but I downloaded CUDA 10.1 from
NVIDIA website and installed it separately because it did not respond, and
I do not know the reason).
5) download the GPU-enable of QE code (for me,
q-e-gpu-qe-gpu-6.4.1a1.tar.gz).
6) run ./configure ,for me:
./install/configure FC=pgf90 --with-cuda=/usr/local/cuda-10.1
--with-cuda-runtime=10.1 --with-cuda-cc=60 --enable-openmp
--with-scalapack=no
p.s.: set  "--with-cuda-cc= " from the output of pgaccelinfo.
7) make ...


Mohammad Moaddeli
Shiraz University
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