[CP2K-user] [CP2K:19107] diamond with TC-LRC + ADMM very slow

[Martin Konôpka]

Dear CP2K experts,

I tried to use PBE0 functional with the TC-LRC + ADMM technique to 
calculate bulk diamond in a (110)-oriented cell. First however I used PBE 
(with the same grids etc) to produce a good initial guess for 
wavefunctions. The PBE calculation on 14 cores took about 249 sec per 
electronic iteration. Then I started PBE0 on 18 cores. It took 9909 sec 
(the 2nd iteration), which is unexpectedly long time. You can see attached 
my I/O files. BTW, concurrently with the PBE calculation, another 
calculation was running on the remaining 4 cores of the machine. Without 
that additional load and using all 18 cores, the time would drop to 194 sec 
only (PBE).

I have a some experience with using the TC-LRC + ADMM technique for TiO2 
systems and also for some organic molecules. In those cases PBE0 was always 
just about 2-3 times slower than PBE. Now I see the enormous ratio and do 
not understand the reason.

Also, I was surprised by huge memory consumption by the PBE0 calculation: 
Over 200 GB in total. Still, it fit in the available memory (256 GB DDR4)  
and the machine remained perfectly responsive. Isn't there some problem 
with the basis sets that I used for carbon?

The cp2k version that I used was 9.1, the "factory" one provided by the 
package manager on ubuntu 22.04. I am using also Intel MKL installed 
through the package manager. I launched the calculation in a screen session 
by the command
     mpirun -np 18 cp2k.popt -i cp2k.inp -o cp2k.out
The machine is a single-socket one with hyperthreading off.

Thanks for your opinions and for your work on bulding the CP2K code.

Sincerely
Martin Konôpka.

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