Description

Some patches for the CUDA version of GPAW to make it run with newer versions of the CUDA software stack.

Usage

Obtain source code for the CUDA version of GPAW

Source code is available in GPAW's repository as a separate branch called 'cuda'. To obtain the code, use e.g. the following commands:

git clone https://gitlab.com/gpaw/gpaw.git
cd gpaw
git checkout cuda

Apply patches

Script apply.sh can be used to automatically apply all the patches to the source code, e.g.

bash apply.sh /path/to/gpaw-cuda-source-code

or alternatively you can copy the patches to the source code directory and apply them manually with

# patch CUDA version limit
patch gpaw/gpuarray.py patch-gpuarray.diff
# patch XC headers
patch c/xc/xc_gpaw.h patch-xc_gpaw.diff
patch c/xc/xc_mgga.h patch-xc_mgga.diff
# patch eigensolver/mode check
patch gpaw/paw.py patch-paw.diff
# patch GPGPU pinning on exclusive nodes
patch gpaw/cuda.py patch-cuda.diff

Copy (and modify) setup scripts

Example GPAW setup script (customize-cuda.py) and Make include file for the CUDA part (make.inc) are also available. Modify them to match your system and then copy them to the source code directory, e.g. with

tgt=/path/to/gpaw-cuda-source-code
cp customize-cuda.py $tgt/
cp make.inc $tgt/c/cuda/