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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 adviced to use a recent version of NVidia software. Any version later than 17.4 should work, but many glitches are know 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 cudatoolkit 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. If you have no idea what these numbers are you may give a try to the automatic tool get_device_props.py. An example using Slurm is:

$ module load cuda
$ cd dev-tools
$ salloc -n1 -t1
[...]
salloc: Granted job allocation xxxx
$ srun python get_device_props.py
[...]
Compute capabilities for dev 0: 6.0
Compute capabilities for dev 1: 6.0
Compute capabilities for dev 2: 6.0
Compute capabilities for dev 3: 6.0

 If all compute capabilities match, configure QE with:
./configure --with-cuda=$CUDA_HOME --with-cuda-cc=60 --with-cuda-runtime=9.2

It is generally a good idea to disable Scalapack when running small test cases since the serial GPU eigensolver can outperform 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). The solution to this problem is removing cudatoolkit 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.