[DFTB-Plus-User] How many atoms DFTB+ can handle

SRKC Sharma Yamijala sharmajncasr at gmail.com
Sat May 3 12:38:22 CEST 2014


Dear developers and members,

I am a new user of DFTB+.

I would like to perform a geometry optimization of a protein (surrounding
with water molecules) containing only C, H, N and O atoms. Before starting
the calculation, I would like to know how many number of atoms DFTB+ can
handle or what is the maximum size of the Hamiltonian matrix which it can
diagonalize.

I can run my jobs on a cluster which has 200 GB RAM and with 64 processors
(AMD).

If possible, can anybody give the information on the speed of the
calculations with a change in the number of processors and/or RAM size.

Thanking you for your support,
Sincerely,
Sharma.





********************************************************
*Chaitanya Sharma,*
*Prof. Bala and Prof. Pati'*s groups,
Chemistry and Physics Materials unit,
JNCASR, BANGLORE,
Lab:: (080-2208) 2581, 2809
https://sites.google.com/site/sharmasrkcyamijala/
*********************************************************
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