Paral_kgb 1 not working with bands / plane-waves

Running Abinit Ground state
1

Hi all,

I noticed that my build of abinit can only parallelize over k-points, and crashes if I set npband > 1 or npfft > 1. I usually always parallelize over k-points, but I’ve started working on a relatively large set of all calculations, all with very different numbers of k-points. The number of bands and plane wave cutoff is the same in each calculation though, so I want to try parallelizing over them instead.

I’ve attached an example input here:

hbn.in (1.7 KB)

And here are the errors I get:

slurm-23566270.out (14.4 KB)

I’m using abinit v9.8.4, config file and log attached:
make.ac9 (1.6 KB)
config.log (307.8 KB)

And I’m using the following libraries:
intel-23.0.0
intel-mkl-23.0.0
openmpi-4.1.4

Any help/advice much appreciated!

2

Hi Danny,
You are using Berry phase calculations and, unfortunately, it is parallelized over k-points only, we need some human time to extend it to band parallelism…
Cheers,
Eric

3

Ok, thanks for letting me know!

I’m assuming then that finite field calculations are also only parallelized over k-points?

4

Yep, same problem as E-field uses the calculation of P with Berry phase…