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