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Code is not working with calling gpaw #14

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beyzalisesivdin opened this issue Sep 23, 2021 · 1 comment
Closed

Code is not working with calling gpaw #14

beyzalisesivdin opened this issue Sep 23, 2021 · 1 comment
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bug Something isn't working help wanted Extra attention is needed urgent

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@beyzalisesivdin
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After 7918019 or somewhere near, code is not working anymore with calling gpaw as:

gpaw -P5 python gpawsolve.py -o -c config.py -i inputfile.cif

but working with:

python gpawsolve.py -o -c config.py -i inputfile.cif
@beyzalisesivdin beyzalisesivdin added bug Something isn't working help wanted Extra attention is needed urgent labels Sep 23, 2021
@sblisesivdin
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Ok. We can not parse more than one argument under gpaw command. I do not know why. However, with the 6e38e0e commit, we can use the code with MPI with the commands:

For AMD CPUs or using Intel CPUs without hyperthreading: (Example CPU is intel here, 4 cores or 8 threads)
$ mpirun -n 4 python gpawsolve.py
For using all threads provided by Intel Hyperthreading technology:
$ mpirun --use-hwthread-cpus -n 8 python gpawsolve.py

We need to change readme and usage page in website accordingly @beyzalisesivdin .

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