[DFTB-Plus-User] large-scale calculations

Ben Hourahine benjamin.hourahine at strath.ac.uk
Tue Apr 7 16:02:43 CEST 2020


Hello Hafid,

Can you supply some more information (and what do you mean by large-scale?):

1) What are your computational resources (serial/shared memory or MPI
parallel)?

2) Do you have a GPU?

3) Is your system suitable for low order scaling parallel solvers
(HOMO-LUMO gap or low spatial dimension)?

Regards

Ben

On 07/04/2020 09:45, khalfoun hafid via DFTB-Plus-User wrote:
> Dear Users
> Which solver is suitable for large-scale calculations ?
>
> thanks
>
> Hafid

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