Discrepancies in Exercise-3 results: electric field column and dipole-moment spectrum (SALMON v2.2.1, AVX-512 build, MPT environment)

[miura-ta]

Hi,
I am running Exercise-3: Electron dynamics in the C2H2 molecule under a pulsed electric field (Section 3.2.3 of the SALMON manual). I built SALMON v2.2.1 on an HPC system and noticed two discrepancies between the manual and the actual output files. I would like to confirm whether these differences are expected or if something is wrong in my configuration.

System and Build Environment

Hardware:

HPE SGI8600
Intel Xeon Gold 6242R (AVX-512 capable)

Operating System / Runtime:

Red Hat Enterprise Linux 8.8
PBS job scheduler environment

Compiler / MPI / Libraries:

intel/2023.2.1
mpt/2.22
intel/mkl

Build configuration:

Architecture: intel-avx512, modified for MPT
Built version: SALMON v2.2.1

Execution Script

#!/bin/sh
#PBS -S /bin/sh
#PBS -q sc8d
#PBS -l select=8:ncpus=28:mpiprocs=12:ompthreads=2
#PBS -l walltime=01:00:00
#PBS -P SALMON2-2-1
#PBS -j oe
#PBS -N mpiOMP
#PBS -o salmon_execise03.std
cd $PBS_O_WORKDIR
. /etc/profile.d/modules.sh
module purge
module load intel/2023.2.1
module load mpt/2.22
export MPI_TYPE_DEPTH=50
INPUT=C2H2_rt_pulse.inp
OUTPUT=C2H2_rt_pulse.out
SALMON_ROOT=/home/xx/xx/SALMON-v.2.2.1
SALMON_BIN=$SALMON_ROOT/bin
cp -r ../exercise_01_C2H2_gs/data_for_restart ./restart
/usr/bin/time -p mpirun omplace $SALMON_BIN/salmon < ${INPUT} > ${OUTPUT}

Issue (1): Electric field column in C2H2_rt.data

The manual states that the applied electric field should be plotted using:

Column 1: time (fs)
Column 7: E_ext_z (V/Angstrom)

However, in my C2H2_rt.data, the values in the 7th column are all zero, and this does not match the electric-field waveform shown in the manual.
I was told that the correct column might instead be:

Column 13: E_tot_z (V/Angstrom)

When I plot the 13th column, the waveform matches the figure in the manual.
My question:
Which column is correct for Exercise-3 — the 7th (E_ext_z) or the 13th (E_tot_z)?
Is the manual outdated or incorrect in this section?

Issue (2): Spectrum magnitude in C2H2_pulse.data

The manual shows the spectrum |d(ω)|^2 in logarithmic scale, with values approximately between 1 and 1e-18.
However, in my C2H2_pulse.data, the 9th column values range from 1e-12 to 1e-22, which is about 10^4 times smaller than in the manual.
My question:
Is this difference expected, or does it indicate a problem in my calculation?
Could the magnitude difference be due to build configuration (AVX-512), compiler/MPI settings, or updates in SALMON v2.2.1?

Summary

Only the 13th column reproduces the electric-field waveform shown in the manual.
The dipole spectrum is about 10^4 smaller than the values shown in the manual.

Any clarification or guidance would be greatly appreciated.
Thank you very much.