[Octopus-users] TDOutput - acceleration - mpi

[Alberto Castro]

Hi Daniel,

You are right, there seems to be a bug there. We will try to correct
it.

However, I would advise you for the time being to compute the harmonic
spectrum by making use of the "multipoles" file. The
oct-harmonic-spectrum can read this and compute the second derivative
of the dipole moment numerically, by taking finite differences. Both
methods should yield the same result, and if they don't, I would trust
better the one that I suggest.

Alberto.

On Tue, 4 Aug 2009, Daniel Whitenack wrote:

> Octopus Users,
>
> I have been calculating harmonic spectra of the hydrogen molecule by
> running a time dependent calculation with a laser pulse and outputting
> the acceleration of the dipole moment.  After this, I run the
> "oct-harmonic-spectrum" utility to get the spectrum.  This has worked
> fine when running a serial job on my workstation, but it seems to fail
> in parallel.
>
> I can run the H2 job just fine without the line:
>
> TDOUTPUT = acceleration
>
> However, when I put this in, the job fails.  It gives me an error about
> having too few points per processor,  but if I decrease the number of
> processors the job still times out.  It doesn't even go through any time
> steps.  It just sits there and then it gets killed.
>
> After going through this, I tried running the job without the TDOUTPUT
> line and then restarting the calculation with the "acceleration" tag.
> Doing things this way keeps the job from failing, but there is no
> acceleration output in the td.general directory.
>
> Thank you for any suggestions.  I would like to get this working in
> parallel.
>
> Best Regards,
> Daniel
> _______________________________________________
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> Octopus-users at tddft.org
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>

======================================================================
Dr. Alberto Castro

Institut fur Theoretisch Physik, Freie Universitat Berlin.
Arnimallee, 14, Berlin 14195 (Deutschland)

Tel:   +49 30 83853028
Fax:   +49 30 83855258
skype: alberto_c_barrigon
email: alberto at physik.fu-berlin.de
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