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README_GPU.md

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Quantum ESPRESSO GPU

License: GPL v2

This repository also contains the GPU-accelerated version of Quantum ESPRESSO.

Installation

This version requires the nvfortran (previously PGI) compiler from the NVidia HPC SDK, v.21.7 or later (freely downloadable from NVidia). Earlier versions may or may not work and are no longer supported. You are advised to use the most recent version of NVidia software you can find.

For compilation using CMake, see GitLab.com/QEF/q-e/-/wikis/Developers/CMake-build-system. For compilation using configure, see the User Guide in Doc/. The configure script checks for the presence of the nvfortran compiler and of a few cuda libraries. For this reason the path pointing to the cuda toolkit must be present in LD_LIBRARY_PATH. A template for the configure command is:

./configure --with-cuda=XX --with-cuda-runtime=YY --with-cuda-cc=ZZ --enable-openmp [ --with-scalapack=no ][ --with-cuda-mpi=yes ]

where XX is the location of the CUDA Toolkit (in HPC environments is typically $NVHPC_CUDA_HOME or $CUDA_HOME), YY is the version of the cuda toolkit and ZZ is the compute capability of the card. You can get those numbers from command nvaccelinfo, if you have a properly configured HPC SDK:

$ nvaccelinfo | grep -e 'Target' -e 'Driver'
CUDA Driver Version:           11000
Default Target:                cc70
...

The version is returned as (1000 major + 10 minor). For example, CUDA 11.0 is represented by 11000. For the above case, configure QE with:

./configure --with-cuda=$CUDA_HOME --with-cuda-cc=70 --with-cuda-runtime=11.0

Alternatively, you may use the (deprecated) tool get_device_props.py in directory dev-tools/.

Enabling faster communications between GPUs, via NVlink or Infiniband RDMA, is essential for optimal performance. If your MPI library is built to be CUDA-aware, then enable --with-cuda-mpi=yes (default: no).

Serial (no MPI) compilation is also supported: use --disable-parallel.

Option --with-openacc is no longer honored: OpenACC is always needed. It is generally a good idea to disable Scalapack when running small test cases since the serial GPU eigensolver outperforms the parallel CPU eigensolver in many circumstances.

From time to time PGI links to the wrong CUDA libraries and fails reporting a problem in cusolver missing GOmp (GNU Openmp). This problem can be solved by removing the cuda toolkit from the LD_LIBRARY_PATH before compiling.

Execution

By default, GPU support is active. The following message will appear at the beginning of the output

     GPU acceleration is ACTIVE.

The current GPU version passes all tests with both parallel and serial compilation.