[CP2K-user] [CP2K:19271] On the time&memory consumption of ERI calculation in CP2K hybrid functional single point

Roosevelt Gildner roosevelt.gildner12 at gmail.com
Sat Sep 23 14:29:43 UTC 2023

Dear CP2K team,

I am attempting to calculate the single point energy of a huge periodic 
cluster (near 5k atoms, just contains C H O N, cell size 30+ angstrom, only 
Gamma point). Due to the demand of following analysis, I used B3LYP hybrid 
functional (with D3(BJ)) and 6-31G(d) basis for GAPW calculation.
I have prepared enough memory space to do this (TB scale). Meanwhile I want 
as accurate result (especially for DOS analysis, need unoccupied orbitals) 
as possible, but not too excessive time comsuption.
I have tried several parameter sets and found when the EPS_SCHWARZ and 
CUTOFF_RADIUS is respectively over 8 (exponent) and 10 angstrom, the time 
comsuption significant increases.
Below are the two typical examples:




The total time comsuption is about 25 hours, memory peak 4.2TB(not 
on-the-fly). The HPC monitor tells me that the memory linear rised to the 
stable level and soon the first SCF step completed.(total SCF=24 steps)

[image: 微信图片_20230923213258.png]




The memory comsuption stablized at about 7TB. But it has been 1 day (now 
already 5 days) since the memory rised to the stable level, the first SCF 
step is not completed yet.
[image: 微信图片_20230922132420-2.png]

Here are my confusions:
1 Whether the memory rising to the stable level means the ERI calculation 
is completed? if yes, why the example B does not complete the first SCF 
step even after 1-5 days? (the memory used is not 100%, so i believe it is 
not on-the-fly mode)And why do example A and B take such different time 
2 I am afraid the CP2K mission B got stuck. but I am not sure. Is there any 
method to judge whether the mission is normal? And need I continue waiting?
3 Which parameter(s) is the key factor(s) affecting the time comsuption of 
hybrid functional calculation? EPS_DEFAULT? EPS_PGF_ORB? EPS_SCHWARZ? 

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