Problems with "Real time approach to non-linear response" when using ypp of version 5.0

[Yambohne]

Hello,

I recently compiled Yambo 5.0.0

./configure --enable-memory-profile --enable-time-profile --enable-mpi --enable-dp --with-blas-libs="[...] -lmkl_gf_lp64 -lmkl_intel_thread -lmkl_core -liomp5 -lpthread -lm" --with-lapack-libs="[...] -lmkl_gf_lp64 -lmkl_intel_thread -lmkl_core -liomp5 -lpthread -lm" --with-fft-libs="[...] -lmkl_gf_lp64 -lmkl_intel_thread -lmkl_core -liomp5 -lpthread -lm" --with-fft-includedir="[...]"

this all worked well.

Before I have successfully completed the tutorial with version 4.4.1. And when comparing the input/output everything seems to be fine until I start the post processing with ypp.

Basically I follow the tutorial and in the end I use the following commands:

ypp_nl -nompi -u
ypp_nl -nompi ypp.in

The problem is, that the output in the "o.YPP-X_probe_order_..." files is only this (excluding the very stylish header):

# Version 5.0.0 Revision 19466 Hash 9f6ed4885
# Branch is
# MPI+HDF5_IO Build
# http://www.yambo-code.org
#
#
# 03/12/2021 at 12:31 ypp_nl @ yacana [start]
# 03/12/2021 at 12:31 [end]
#
# .-Input file ypp.in
# | nonlinear # [R] Non-linear response analysis
# | Xorder= 4 # Max order of the response/exc functions
# | % TimeRange
# | 43.88000 | 48.06000 | fs # Time-window where processing is done
# | %
# | ETStpsRt= 200 # Total Energy steps
# | % EnRngeRt
# | 0.00000 | 20.00000 | eV # Energy range
# | %
# | DampMode= "NONE" # Damping type ( NONE | LORENTZIAN | GAUSSIAN )
# | DampFactor= 0.000000 eV # Damping parameter
o.YPP-X_probe_order_2 (END)

If I look at the sizes of the yambo output everything looks okay. (Except the ypp_nl output.)

90K LOG
364K o.e_total_F1
364K o.e_total_F2
364K o.e_total_F3
364K o.e_total_F4
366K o.e_total_F5
900K o.external_potential_F1
900K o.external_potential_F2
900K o.external_potential_F3
900K o.external_potential_F4
901K o.external_potential_F5
632K o.polarization_F1
632K o.polarization_F2
632K o.polarization_F3
632K o.polarization_F4
633K o.polarization_F5
1,5K o.YPP-X_probe_order_0
1,5K o.YPP-X_probe_order_1
1,5K o.YPP-X_probe_order_2
1,5K o.YPP-X_probe_order_3
1,5K o.YPP-X_probe_order_4
28K r_nloptics
163K r_nonlinear
62K r_setup
135M SAVE
2,0K yambo.in
1,0K ypp.in

I have compared log files of this 5.0.0 output to the 4.4.1 output but nothing caught my eye.
Any hint would be very helpful.

EDIT:

My affiliation is Justus-Liebig-University Gießen

[claudio]

Dear Yambohne

first of all add your affiliation to your messages.
Thank you for reporting this bug, I will check the code this week and I will make you know

best regards
Claudio Attaccalite

[claudio]

Dear Yambohne

you are right there was a bug in ypp_nl.
I correct it on github, you can download the correct version from the repository

https://github.com/yambo-code/yambo

best
Claudio

[Yambohne]

Thank you very much!

I will try the new version and check out the difference in the code.