How to improve yambo performance on a GPU machine

Having trouble compiling the Yambo source? Using an unusual architecture? Problems with the "configure" script? Problems in GPU architectures? This is the place to look.

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

Forum rules
If you have trouble compiling Yambo, please make sure to list:
(1) the compiler (vendor and release: e.g. intel 10.1)
(2) the architecture (e.g. 64-bit IBM SP5)
(3) if the problems occur compiling in serial/in parallel
(4) the version of Yambo (revision number/major release version)
(5) the relevant compiler error message
Post Reply
User avatar
jasonhan0710
Posts: 58
Joined: Wed Dec 23, 2020 6:48 am
Location: China

How to improve yambo performance on a GPU machine

Post by jasonhan0710 » Sun Mar 20, 2022 3:57 am

Dear developers,

I have run a same GW case on a CPU HPC and GPU machine and find that the time consuming is completely different in each part. Here I list the configuration of each machine and time consuming in each part.
  • CPU HPC: 32MPI+8OMP (256cores total)
    • Dipoles: 19s
    • Dynamic Dielectric Matrix (PPA): 01h-04m
    • Local Exchange-Correlation + Non-Local Fock: 03h-20m
    • Dyson equation: 02d-09h-00m
  • GPU HPC: 8CPU cores+8GPU (Tesla A100)
    • Dipoles: 38s
    • Dynamic Dielectric Matrix (PPA): 19h-21m
    • Local Exchange-Correlation + Non-Local Fock: 13m-42s
    • Dyson equation: 01d-19h-34m
Obviously, the dielectric matrix perform totally differently on CPU and GPU machine. Is there any good way to improve the GPU performance on this part? Are there any special input parameters to set in the input files for a GPU machine? Thank you!

Best,
Jason
Jason Han

Assistant Professor
Department of Physics
National University of Defense Technology
Hunan, China

User avatar
Nicola Spallanzani
Posts: 62
Joined: Thu Nov 21, 2019 10:15 am

Re: How to improve yambo performance on a GPU machine

Post by Nicola Spallanzani » Sun Mar 20, 2022 9:52 pm

Dear Jason,
could you send us the log files of both the calculations?

Best,
Nicola
Nicola Spallanzani, PhD
S3 Centre, Istituto Nanoscienze CNR and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu

User avatar
jasonhan0710
Posts: 58
Joined: Wed Dec 23, 2020 6:48 am
Location: China

Re: How to improve yambo performance on a GPU machine

Post by jasonhan0710 » Wed Mar 23, 2022 10:04 am

Dear Nicola,

Thanks for your reply. Here attached the two log file. Due to the file size limit, I delete some useless information in the log file. Hope it works.

Best,
Jason
You do not have the required permissions to view the files attached to this post.
Jason Han

Assistant Professor
Department of Physics
National University of Defense Technology
Hunan, China

Post Reply