Feature Request
lfgan opened this issue · comments
Hello Hans,
I like your CP2K xconfigure very much, and I have been deployed your version CP2K in my cluster for my group. Recently, I found the Pole EXpansion and Selected Inversion (PEXSI) may help improved the CP2K performance. Could you add this package to your xconfigure? I aware it may take time and hard work, so any change and advise I will be very appreciate.
Best Regards,
Linfeng
Thank you for your request, Linfeng!
Your request sounds reasonable, and I will implement it very soon (at the very begin of 2021).
Best wishes,
Hans
Unfortunately, PEXSI itself has dependencies making this request quite some effort. I recommend relying on CP2K's toolchain. The latter is just fine using all Intel Libraries such as Intel MKL or Intel MPI. However, it uses GNU Fortran rather than Intel Fortran. I will defer support for PEXSI and rather focus on supporting Intel NextGen Fortran compiler or incorporating support for the latter into CP2K's toolchain.