[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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Dr. B. Hourahine, Senior lecturer
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+44 141 548 2325, benjamin.hourahine at strath.ac.uk
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