Calculation is cancelled without error

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

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

Calculation is cancelled without error

Postby burkzdemir » Tue Feb 05, 2019 11:00 am

Dear Yambo Developers,

My GW+BSE calculation is being cancelled without warning or error. What could be the problem? The last lines of log file are

<22m-27s> P0010: Xo@q[227] |########################################| [100%] 11s(E) 11s(X)
<22m-27s> P0010: [WARNING] Empty workload for CPU 10
<22m-27s> P0010: [PARALLEL distribution for X Frequencies on 8 CPU] Loaded/Total (Percentual):0/1(0%)
<22m-36s> P0010: [05] Bare local and non-local Exchange-Correlation
<22m-37s> P0010: Self_Energy parallel ENVIRONMENT is incomplete. Switching to defaults
<22m-37s> P0010: [PARALLEL Self_Energy for QPs on 2 CPU] Loaded/Total (Percentual):4760/9520(50%)
<22m-37s> P0010: [PARALLEL Self_Energy for Q(ibz) on 2 CPU] Loaded/Total (Percentual):170/340(50%)
<22m-38s> P0010: [PARALLEL Self_Energy for G bands on 6 CPU] Loaded/Total (Percentual):5/28(18%)
Burak Ozdemir
Post-doc, UNAM,
Bilkent University, Ankara, Turkey
burkzdemir
 
Posts: 34
Joined: Tue Sep 09, 2014 7:57 pm

Re: Calculation is cancelled without error

Postby Daniele Varsano » Tue Feb 05, 2019 11:16 am

Dear Burak,
most probably it is a memory issue, anyway as you can see from the log file
Code: Select all
Self_Energy parallel ENVIRONMENT is incomplete. Switching to defaults

you have not set the parallel environment correctly. In order to distribute the memory among cpu's,
you need to assign all the cpu's on bands, if possible.
Something like:
Code: Select all
SE_CPU= " 1 1 24"        # [PARALLEL] CPUs for each role
SE_ROLEs= "q qp b"          # [PARALLEL] CPUs roles (q,qp,b)


Anyway, I do not know how many QP corrections are you calculating, this could be also an issue.
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/
User avatar
Daniele Varsano
 
Posts: 2027
Joined: Tue Mar 17, 2009 2:23 pm

Re: Calculation is cancelled without error

Postby burkzdemir » Tue Feb 05, 2019 12:14 pm

I added that line and now there is no warning but the job is cancelled again at the same step. What else could be the problem? Below is my input file.

cohsex # [R Xp] COlumb Hole Screened EXchange
gw0 # [R GW] GoWo Quasiparticle energy levels
HF_and_locXC # [R XX] Hartree-Fock Self-energy and Vxc
em1s # [R Xs] Static Inverse Dielectric Matrix
EXXRLvcs= 33721 RL # [XX] Exchange RL components
Chimod= "hartree" # [X] IP/Hartree/ALDA/LRC/PF/BSfxc
% BndsRnXs
13 | 23 | # [Xs] Polarization function bands
%
NGsBlkXs= 1 RL # [Xs] Response block size
% DmRngeXs
0.150000 | 0.150000 | eV # [Xs] Damping range
%
% LongDrXs
0.000000 | 1.000000 | 0.000000 | # [Xs] [cc] Electric Field
%
%QPkrange # [GW] QP generalized Kpoint/Band indices
1|340| 1| 28|
%
SE_CPU= " 1 1 24" # [PARALLEL] CPUs for each role
SE_ROLEs= "q qp b" # [PARALLEL] CPUs roles (q,qp,b)
Burak Ozdemir
Post-doc, UNAM,
Bilkent University, Ankara, Turkey
burkzdemir
 
Posts: 34
Joined: Tue Sep 09, 2014 7:57 pm

Re: Calculation is cancelled without error

Postby Daniele Varsano » Tue Feb 05, 2019 12:19 pm

Dear Burak,

this is the problem:
Code: Select all
%QPkrange # [GW] QP generalized Kpoint/Band indices
1|340| 1| 28|
%


you are trying to calculate 9520 GW corrections!!!!

Are you sure you need all these? Usually one is interested in few bands around the gap / Fermi energy.
In the case you are interested in all these points you can think to divide them in several runs. Next if you need a database
containing all the GW energies you can merge them by using the ypp utility.

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/
User avatar
Daniele Varsano
 
Posts: 2027
Joined: Tue Mar 17, 2009 2:23 pm

Re: Calculation is cancelled without error

Postby burkzdemir » Tue Feb 05, 2019 1:44 pm

Okay, I decreased the QP corrections and problem solved. Thank you for your help!
Burak Ozdemir
Post-doc, UNAM,
Bilkent University, Ankara, Turkey
burkzdemir
 
Posts: 34
Joined: Tue Sep 09, 2014 7:57 pm


Return to Other issues

Who is online

Users browsing this forum: No registered users and 1 guest

cron