Diago Solver stoped

Deals with issues related to computation of optical spectra, solving the Bethe-Salpeter equation.

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sdwang
Posts: 287
Joined: Fri Apr 09, 2010 12:30 pm

Diago Solver stoped

Post by sdwang » Tue Jan 16, 2024 6:00 am

Dea developers,
I ran the BSE calculations and stopped at the process of diagonalization,
...
[09.03] Diago Solver @q1
========================
[ERROR] STOP signal received while in[09.03] Diago Solver @q1

[ERROR] LINEAR ALGEBRA driver [SERIAL_HERMITIAN_diagonalization]performing CHEEV
...
I tried the version of v5.2.1 and v5.2, but both of them failed.
Thanks!

Shudong
S. D. Wang
IMU,HOHHOT,CHINA
E-mail: sdwang@imu.edu.cn

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Daniele Varsano
Posts: 3926
Joined: Tue Mar 17, 2009 2:23 pm
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Re: Diago Solver stoped

Post by Daniele Varsano » Wed Jan 17, 2024 12:43 pm

Dear Shudong,

can you provide more information on your calculation? (e.g. including the report file).
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/

sdwang
Posts: 287
Joined: Fri Apr 09, 2010 12:30 pm

Re: Diago Solver stoped

Post by sdwang » Wed Jan 17, 2024 1:33 pm

Dear Daniele,
Thanks for your reply. Attached is the report file.

Best,

Shudong
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S. D. Wang
IMU,HOHHOT,CHINA
E-mail: sdwang@imu.edu.cn

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Daniele Varsano
Posts: 3926
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Re: Diago Solver stoped

Post by Daniele Varsano » Fri Jan 19, 2024 10:06 am

Dear Shudong,

here two suggestion to investigate the problem:

1) The excitonic matrix, you are dealing with, is large but not impossible to diagonalize using serial linear algebra. Can you try to repeat your calculation without the help of the scalapack support. Just set 1 to the assignment in BS_nCPU_LinAlg_DIAGO variable.

Anyway, I do not think that scalapack is the problem, as I can see a suspicious

Code: Select all

"Kernel maxval                                    :  0.000000"
in your report file.

2) Can you read the ndb.BS* files by using ncdump to have it in human read format and check if you do not have a matrix with all zero entries? If this is the case, we will need to inspect what happened during the build-up of the kernel.

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/

sdwang
Posts: 287
Joined: Fri Apr 09, 2010 12:30 pm

Re: Diago Solver stoped

Post by sdwang » Fri Jan 19, 2024 10:22 am

Dear Daniele,
I have checked the ndb.BS_PAR_Q1, it seems the problem is here as:

netcdf ndb {
dimensions:
complex = 2 ;
BS_K_dim = 16384 ;
variables:
float BSE_RESONANT(BS_K_dim, BS_K_dim, complex) ;
data:

BSE_RESONANT =
NaNf, NaNf,
0, 0,
0, 0,
0, 0,
_, _,
_, _,
_, _,
_, _,
_, _,
...

Thanks!

Best,

Shudong
S. D. Wang
IMU,HOHHOT,CHINA
E-mail: sdwang@imu.edu.cn

User avatar
Daniele Varsano
Posts: 3926
Joined: Tue Mar 17, 2009 2:23 pm
Contact:

Re: Diago Solver stoped

Post by Daniele Varsano » Fri Jan 19, 2024 10:57 am

Dear Shudong,

can you try to understand if the problem is in direct term (explore if the NaN already appear in the screening database ndb.em1s/ndb.pp), or
in x term (perform a minimal test with x only). Also inspect dipoles.

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/

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