Memory usage in the BSE calculations

Deals with issues related to computation of optical spectra in reciprocal space: RPA, TDDFT, local field effects.

Moderators: Davide Sangalli, andrea.ferretti, myrta gruning, andrea marini, Daniele Varsano, Conor Hogan

Post Reply
javad
Posts: 44
Joined: Fri Feb 28, 2014 10:23 pm

Memory usage in the BSE calculations

Post by javad » Thu Mar 19, 2020 5:04 pm

Dear Yambo developers

I have to perform a large BSE calculation with only one k-point,
and I would like to know if there is some strategy to decrese the memory in the BSE.
I set the PAR_def_mode= "memory" but the code still uses a lot of memory, therefore I have some questions:

Is it preferable that I parallelize more on "eh" or on "t"?

If I reduce "BSENGBlk" does it reduce the memory usage?
And what about the size of BSENGexx?

How many threads may I use to be still efficient?

best regards
Javad
Javad Exirifard
IPM - Institute for Research in Fundamental Sciences
P. O. Box 19395-5746
Niavaran Square
Tehran, Iran

User avatar
Daniele Varsano
Posts: 4198
Joined: Tue Mar 17, 2009 2:23 pm
Contact:

Re: Memory usage in the BSE calculations

Post by Daniele Varsano » Thu Mar 19, 2020 5:35 pm

Dear Javad,
Is it preferable that I parallelize more on "eh" or on "t"?
It is preferable to parallelize first on "eh" and next in "t", but I'm not totally sure in term of memory distribution.
If I reduce "BSENGBlk" does it reduce the memory usage?
And what about the size of BSENGexx?
Yes, but the problem could be the dimension of your matrix, it is written in the report file.
How many threads may I use to be still efficient?
I would not use more than 8/16, then the scaling will be not linear anymore.

Best,
Daniele
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/

Post Reply