NaN in GW calculation

Run-time issues concerning Yambo that are not covered in the above forums.

Moderators: myrta gruning, andrea marini, Daniele Varsano, Conor Hogan

Post Reply
liuyang_phy
Posts: 6
Joined: Tue Oct 18, 2022 3:43 am

NaN in GW calculation

Post by liuyang_phy » Mon Dec 05, 2022 10:24 am

Dear developers,

I'm using Yambo 5.1.1 to perform GW0 calculations on my 2D system. Everything is ok and no errors presented in my log files.
But, the values of (E-Eo) and Sc(Eo) are NaN in my o-xx.qp files for each K-point and each band. Moreover, i found this error appears
only when i do parallel computing on mutiple nodes. If i just run it on one node, the qp corrections seems normal. Even stranger,
sometimes the parallel computing may turns to be normal when i changes some parameters of my input file. I attached my input file.
What's the problem of my yambo code and How to fix it ? Thank you for your generous help!

Best,
Liu Yang
PhD student
Hua zhong university of science and technology, China
You do not have the required permissions to view the files attached to this post.

User avatar
Daniele Varsano
Posts: 3773
Joined: Tue Mar 17, 2009 2:23 pm
Contact:

Re: NaN in GW calculation

Post by Daniele Varsano » Wed Dec 07, 2022 11:53 am

Dear Liu,
not easy to understand such a behaviour, probably a miscompilation in parallel.

can you try to run in parallel by assigning the parallel structure by hand e.g.:

X_and_IO_CPU= "1 1 1 36 2" # [PARALLEL] CPUs for each role
X_and_IO_ROLEs= "k g q c v" # [PARALLEL] CPUs roles (q,g,k,c,v)
DIP_CPU= "1 36 2" # [PARALLEL] CPUs for each role
DIP_ROLEs= "k c v"
SE_CPU= "1 2 36" # [PARALLEL] CPUs for each role
SE_ROLEs= "q qp b" # [PARALLEL] CPUs roles (q,qp,b)

Before rerunning the calculation, please delete all the previous databases.
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