10,000 atoms simulation

Pierre-André Cazade

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Sep 30, 2019, 10:42:16 AM9/30/19

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Dear all,

I am starting a 10,000 atoms QM calculation with CP2K and I would like to know if any of you have an idea about the memory requirements for the such a calculation and how I can reduce/optimize that, particularly when using OT. Any special keyword or algorithm?

In the same vein, is there any rule of thumb when it comes to balancing MPI/OMP threads.

Regards,

Pierre

Hans Pabst

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Oct 30, 2019, 8:02:38 AM10/30/19

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>>> In the same vein, is there any rule of thumb when it comes to balancing MPI/OMP threads.

https://github.com/cp2k/cp2k/tree/master/tools/plan_mpi_omp

Regards, Hans

Pierre Cazade

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Oct 30, 2019, 11:54:29 AM10/30/19

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Thanks

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Dr Pierre Cazade, PhD
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