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module load intel/2020u4 module load hpcx module load python/3.8.5 export GPAW_CONFIG=$PWD/siteconfig.py pip3 install -v gpaw --user |
How to use HPC-X module
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Download HPC-X from https://developer.nvidia.com/networking/hpc-x.
Uncompress hpcx-<version>.tar.gz
module use <path to hpcx>/modulefiles
module load hpcx
You may recompile openmpi using Intel compilers. HPC-X was compiled with GNU compilers by default. |
Check the bin files:
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$ ls $HOME/.local/bin gpaw gpaw-analyse-basis gpaw-basis gpaw-plot-parallel-timings gpaw-python gpaw-runscript gpaw-setup gpaw-upfplot |
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