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CP2K Open Source Molecular Dynamics

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faq

Frequently Asked Questions

This page is a collection of questions that occur from time to time.

HINT: Compiler target flags insufficiently exploiting the extensions of this CPU model.
How can I generate a new basis set?
How can I speedup my calculations?
How can one contribute to CP2K?
How can one guess a reasonable cutoff value?
How do I solve "CPASSERT failed" in cp_fm_cholesky.F?
How do I solve the "Argument list too long" error when building libsmm?
How large is CP2K's user base?
How to choose the NGRIDS in &MGRID
How to cite CP2K
I received a warning message about the Kohn Sham matrix not 100% occupied when doing Hartree-Fock or hybrid calculations, what is going on, and what should I do?
Into which spin channel do excess electrons go?
My simulation fails. Any ideas?
Non-zero exit code detected when using the CP2K toolchain script
Should I use MPI or OpenMP or both?
What does the name CP2K stand for?
What is the correct way to write information to the screen?
Which features are working with k-point sampling in CP2K?
Which parts of CP2K are CUDA-accelerated?

faq.txt · Last modified: 2020/08/21 10:15 (external edit)

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