system size in yambo

[martinspenke]

Dear Daniele,

1) I would like to know up to how many atoms can YAMBO handle ?
2) Will electron-phonon coupling and some examples related to cpmd interface discussed at this year yambo school ?
3) Did you use for cpmd calculations gromos or gromacs program since for the former one needs a license ?

Best
Martin

[Daniele Varsano]

Dear Martin,

1) Of course it depends on your computational resources. With the new version with different parallelization strategies and memory distribution among nodes it should be possible to handle systems of hundreds of atoms in an HPC center.
2) Unfortunately not. The school will be focused on massive parallelization and the hands-on will cover GW,TDDFT and BSE calculations in benchmark systems. About CPMD I'm still waiting a response from CPMD people, so at this stage I'm not even sure it will be released with the new version. Anyway if you are really interested in it, we can discuss the issue for a personal use of the interface. You can write personally to me, but not now, as it is a very busy period. Let's say not before the end of January.
3) We used gromos, but I think CPMD is interfaced with gromacs as well, according to the documentation. The force field was Amber.

Best,
Daniele

[vafa.ziaei]

ciao.