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quantum-espresso/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 freely available NVidia HPC SDK. You are advised to use the most recent version of NVidia software you can find. While any version later than 17.4 should work, many glitches are known to exist in older versions. 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 [--enable-openacc] [ --with-scalapack=no ]

where XX is the location of the CUDA Toolkit (in HPC environments is generally $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 9.2 would be represented by 9020. 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/.

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.

Serial compilation is also supported.

Execution

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

     GPU acceleration is ACTIVE.

GPU acceleration can be switched off by setting the following environment variable:

$ export USEGPU=no

Testing

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