QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: asanchez on October 27, 2015, 17:25

Title: Parallel TransmissionSpectrum?
Post by: asanchez on October 27, 2015, 17:25

I thought I'd read something about ATK 2015 being able to parallelise TransmissionSpectrum calculations beyond the number of k-points / energy points? Now I can't find it so maybe I'm wrong.

In a calculation with a kpoint grid of (1,1), can one parallelise across more than energy points? e.g. If I'm calculating just the fermi level, can I parallelise that?

Thanks in advance

Title: Re: Parallel TransmissionSpectrum?
Post by: asanchez on October 29, 2015, 01:52

Got it to parallelise via threading anyway (mkl presumably). Was probably doing something wrong before.

Title: Re: Parallel TransmissionSpectrum?
Post by: Anders Blom on October 29, 2015, 04:47

Yeah, no, there is no parallelization for single k-point/energy. Normally you always have multiple of either, and that gives linear scaling in parallel. And a single point is usually very fast anyway. Threading gives some effect, yes.