[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:
A
EPS_SCHWARZ=1E-8.
SCREEN_ON_INITIAL_P=T
CUTOFF_RADIUS=8.0.
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]
B
EPS_SCHWARZ=1E-10.
SCREEN_ON_INITIAL_P=T
CUTOFF_RADIUS=10.0
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
comsuption?
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?
CUTOFF_RADIUS?
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