Yambo Community Forum

Dear all,

I am studying a 2D system. This system has spin-orbit interactions. I am using the RIM corrections and the box cutoff for the Coulomb potential in the non-periodic direction. I am interested in the GW corrections. I am having some issues in the calculation of the dynamical matrix in PPA. I am running in parallel. I am using Yambo Version 5.1.0.

More precisely, after finishing the calculation of Xo@q[1] it gets stuck at X@q[1] : it seems that it has finished but it is not progressing after.

I am attaching the input, the report and the LOG file for the first CPU.

Thank you in advance,

Davide Romanin

Dear all,

just an update : if I try with only 2 CPUs it works (even if it goes very slowly as expected), however as soon as I increase the number of processor it gets stuck after computing X0.

It seems that only two processors have a workload, while the others don't. Indeed in the LOG files from CPUS>2 (i.e. 3,4,...) I get a warning telling me that that CPU doesn't have things to do.

Do you have any suggestion on how I could fix this?

Best,

Davide Romanin

Dear Davide,

tha fact ncpu > 2 has a zero workload, it is a normal behaviour when inverting the X, being a PP you have only 2 frequencies unless you use a parallel linear algebra (scalapack).
Having saying that, I do not understand why the code stops.
What you can try is to assign an explicit parallelization strategy in input, e.g.: Best,
Daniele