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When a gpaw module has been loaded successfully, the command gpaw info can be used to show supported features of this GPAW installation.
Job Script Examples
For Intel Cascade Lake compute
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nodes – simple case of a GPAW job with 192 MPI tasks distributed over 2 nodes running 96 tasks each (Berlin only)
Codeblock linenumbers true #!/bin/bash #SBATCH -t 12:00:00 #SBATCH -p standard96 #SBATCH -N 2 #SBATCH --tasks-per-node 96 module load anaconda3/2019.10 module load ase/3.19.1 module load impi/2019.9 module load gpaw/20.1.0 export SLURM_CPU_BIND=none mpirun gpaw python myscript.py
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