Log File

The .log file collects all relevant information about the simulation in a structured format which is characterized by the following sections. Click on any of the following to jump directly to the corresponding section:

System and Build Information

Includes metadata on the environment and code configuration:

  • Date and time of the run

  • Git branch used for compilation

  • Compiler version (e.g., GNU 9.4.0)

  • Math libraries used (e.g., MKL, OpenBLAS)

  • Whether integers are 64-bit

  • OpenMP usage

  • Total memory available

Parsed Input Summary

Echoes the key inputs used during the run:

  • Input/output file names

  • Memory and OMP thread allocation

  • Type of calculation (what)

  • Field parameters: intensity, polarization, frequency range

  • Algorithm and forcefield settings

  • Principal axes / Restart / Verbose flags

Input Geometry

For an atomistic calculation, the coordinates of all atoms, printed in tabular format under the header:`

Input Geometry (Ang)

If control: - principal axes is required, the rotated geometry is found under the header:

Rotated Geometry (Ang)

For a BEM calculation, the tesserae centroids are found under the header:

Input Tesserae Centroids (Ang)

Calculation Cycles

For what: - dynamic response calculation, each macroiteration on the requested frequencies is printed with a header like:

Cycle     1 out of    38

This helps track progress of multi-frequency calculations.

Backup for restart

For what: - dynamic response calculation, during the execution of plasmonX, several plasmonx.bk files are created, which are used in case the calculation does not terminate and used for the restart. If the calculation, correctly ends, all .bk files are removed. This is indicated by the header:

I am cleaning up the backup (*plasmonX.bk)

Results

For what: -energy calculation, the energy is printed at the end of the calculation:

Energy =    -0.06107855 a.u.

For what: -static response calculation, the static polarizability is printed at the end of the calculation under the header:

polarizability tensor (a.u.)

For what: -dynamic response calculation, the dynamic results are printed for each frequency. Example:

Results for w = 0.220E-02 a.u.   0.207E+05 nm   0.600E-01 eV

Isotr. Real Polar.       =         0.256586E+05 a.u.
Isotr. Imag Polar.       =         0.988576E+01 a.u.
Long. Real Polar. X      =         0.565633E+05 a.u.
Long. Real Polar. Y      =         0.102063E+05 a.u.
Long. Real Polar. Z      =         0.102063E+05 a.u.
Long. Imag Polar. X      =         0.275545E+02 a.u.
Long. Imag Polar. Y      =         0.105137E+01 a.u.
Long. Imag Polar. Z      =         0.105137E+01 a.u.
Iso. Abs. Cross. Sect.   =         0.199889E-02 a.u.
Long Abs. Cross. Sect. X =         0.557149E-02 a.u.
Long Abs. Cross. Sect. Y =         0.212585E-03 a.u.
Long Abs. Cross. Sect. Z =         0.212585E-03 a.u.
Iso. Sca. Cross. Sect.   =         0.369708E-09 a.u.
Long Sca. Cross. Sect. X =         0.179664E-08 a.u.
Long Sca. Cross. Sect. Y =         0.584964E-10 a.u.
Long Sca. Cross. Sect. Z =         0.584964E-10 a.u.
Iso. Ext. Cross. Sect.   =         0.199889E-02 a.u.
Long Ext. Cross. Sect. X =         0.557149E-02 a.u.
Long Ext. Cross. Sect. Y =         0.212585E-03 a.u.
Long Ext. Cross. Sect. Z =         0.212585E-03 a.u.

  • The frequency value is printed in various units (a.u., nm, eV)

  • Real and imaginary components of polarizability (isotropic and along X, Y, Z)

  • Absorption, scattering, and extinction cross sections (isotropic and longitudinal components)

Maxima Analysis

For what: -dynamic response calculation, the results for each frequency is followed by the maxima analysis section, which identifies peaks in the spectrum. Example:

Maxima Analysis: NumExFreq =    300

         NState      Freq(eV)     Isotr. Abs. Cross. Sec.  (a.u.)
           1          1.580              0.72424E+04
           2          2.330              0.70713E+02

Memory Usage

At the end of the simulation, plasmonX reports the peak memory usage during the run, e.g.:

Peak memory used  :     13.768 MB

Final Messages & Exit Status

A set of rock-inspired messages signals the simulation’s outcome:

  • 🎸 Ob-La-Di, Ob-La-Done! – Normal Termination

  • 💀 Ob-La-Di, Ob-La-Doom! – Error Termination

  • 🚪 Knock, knock, knockin’ on debug’s door – Segmentation fault or memory issue

These messages are printed together with the CPU and elapsed time, and a final statement of success or failure.

Reference songs: