parallel problem with a full frequency approach

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

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parallel problem with a full frequency approach

Postby young » Mon Apr 29, 2019 5:42 am

Dear developers,

When I perform a GW calculation with a full frequency approach, I find yambo-4.3.2(or 4.3.0) will not work, if the number of cores are over 64. I will report an error: "[ERROR] STOP signal received while in :[04] Dynamical Dielectric Matrix [ERROR] clock_find: too many clocks" But it still works with plasmon pole approximation, when same paralleled paramaters were used. There are input and compiled paramaters below:

Input
########################################################### This is from Bulk BN example.
X_all_q_CPU= "1 1 64 2" # [PARALLEL] CPUs for each role
X_all_q_ROLEs= "q k c v" # [PARALLEL] CPUs roles (q,k,c,v)
X_all_q_nCPU_LinAlg_INV=64 # [PARALLEL] CPUs for Linear Algebra
SE_CPU= " 4 4 16" # [PARALLEL] CPUs for each role
SE_ROLEs= "q qp b" # [PARALLEL] CPUs roles (q,qp,b)
gw0 # [R GW] GoWo Quasiparticle energy levels
HF_and_locXC # [R XX] Hartree-Fock Self-energy and Vxc
em1d # [R Xd] Dynamical Inverse Dielectric Matrix
EXXRLvcs= 3187 RL # [XX] Exchange RL components
Chimod= "" # [X] IP/Hartree/ALDA/LRC/PF/BSfxc
% GbndRnge
1 | 100 | # [GW] G[W] bands range
%
GDamping= 0.10000 eV # [GW] G[W] damping
dScStep= 0.10000 eV # [GW] Energy step to evaluate Z factors
% BndsRnXd
1 | 100 | # [Xd] Polarization function bands
%
NGsBlkXd= 1 RL # [Xd] Response block size
% DmRngeXd
0.10000 | 0.10000 | eV # [Xd] Damping range
%
ETStpsXd= 500 # [Xd] Total Energy steps
% LongDrXd
1.000000 | 0.000000 | 0.000000 | # [Xd] [cc] Electric Field
%
DysSolver= "n" # [GW] Dyson Equation solver ("n","s","g")
%QPkrange # [GW] QP generalized Kpoint/Band indices
1| 14| 1|20|
%
#####################################################################
Compiled paramaters:
####################################################################
# - COMPILERS -
#
# FC kind = intel mpiifort for the Intel(R) MPI Library 2019 Technical Preview for Linux*
# MPI kind= Intel(R) MPI Library 2018 Update 2 for Linux* OS
#
# [ CPP ] gcc -E -P -D_MPI -D_FFTW -D_TIMING
# [ FPP ] fpp -free -P -D_MPI -D_FFTW -D_TIMING
# [ CC ] mpiicc -O2 -D_C_US -D_FORTRAN_US
# [ FC ] mpiifort -assume bscc -O3 -g -ip
# [ FCUF] -assume bscc -O0 -g
# [ F77 ] mpiifort -assume bscc -O3 -g -ip
# [ F77U] -assume bscc -O0 -g
# [Cmain] -nofor_main
################################################################################################

Can you help me how to parallel hundreds of cores with a full frequency approach - real axis integration.
Thanks in advanced!

Best
Ke Yang
PHD student
Rensselaer polytechnic institute, Troy, NY, US
Hunan university, changsha, Hunan, China
young
 
Posts: 9
Joined: Wed Apr 03, 2019 3:50 pm

Re: parallel problem with a full frequency approach

Postby Daniele Varsano » Mon Apr 29, 2019 10:54 am

Dear Ke Yang,
thanks for reporting, probably the parallelization strategy of this part of the code has not been extensively checked so far.
For completeness, can you please post also your log and report files?
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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Daniele Varsano
 
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Re: parallel problem with a full frequency approach

Postby Davide Sangalli » Mon Apr 29, 2019 11:30 am

Dear Ke Yang,
one easy solution should be to re-compile yambo with --disable-time-profile option given when running the configure.
Please remember to do make clean_all before doing so.

Best,
D.
Davide Sangalli, PhD
CNR-ISM, Division of Ultrafast Processes in Materials (FLASHit) and MaX Centre
http://www.ism.cnr.it/en/davide-sangalli-cv/
http://www.max-centre.eu/
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Re: parallel problem with a full frequency approach

Postby young » Tue Apr 30, 2019 10:35 pm

Dear Daniele,

Thanks so much. I can run it successfully.

Best
Ke
PHD student
Rensselaer polytechnic institute, Troy, NY, US
Hunan university, changsha, Hunan, China
young
 
Posts: 9
Joined: Wed Apr 03, 2019 3:50 pm


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