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