[Octopus-users] TDOutput - acceleration - mpi
alberto.castro at tddft.org
Tue Aug 4 18:07:42 WEST 2009
You are right, there seems to be a bug there. We will try to correct
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.
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
> Best Regards,
> Octopus-users mailing list
> Octopus-users at tddft.org
Dr. Alberto Castro
Institut fur Theoretisch Physik, Freie Universitat Berlin.
Arnimallee, 14, Berlin 14195 (Deutschland)
Tel: +49 30 83853028
Fax: +49 30 83855258
email: alberto at physik.fu-berlin.de
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