Calculation is cancelled without error

[burkzdemir]

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%)

[Daniele Varsano]

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

[burkzdemir]

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)

[Daniele Varsano]

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

[burkzdemir]

Okay, I decreased the QP corrections and problem solved. Thank you for your help!