[INSTALL] QE (Quantum Espresso) 7.2 (GPU)

 

Compiler : 

NVIDIA HPC SDK

 

$ wget https://gitlab.com/QEF/q-e/-/archive/qe-7.2/q-e-qe-7.2.tar.gz
$ tar -xvzf q-e-qe-7.2.tar.gz 
$ cd q-e-qe-7.2

$ ./configure --prefix=[path_to_qe_install] \
--with-cuda=[CUDA_ROOT_DIR] \
--with-cuda-mpi=yes \

--with-cuda-cc=80 --with-cuda-runtime=12.3 

 

# V100이면 cuda-cc=70, A100이면 cuda-cc=80, H100이면 cuda-cc=90

# cuda runtime 버전은 nvidia hpc sdk 버전마다 다름

 

# libxc 추가 시 

--with-libxc=yes \
--with-libxc-prefix=[libxc_dir] \
--with-libxc-include=[libxc_dir]/include \

 

# scalapack 추가 시

--with-scalapack=intel 

$ make all
$ make install