[Pw_forum] limit on atom count to compute total energy

[Michael Sullivan]

Sakthi:

I think you will need a VERY GOOD supercomputer to do this. 300 atoms is quite a challenge so I can't image trying 3000 atoms.

If you really need to study a system with this size, it seems like a forcefield molecular dynamics approach would be the best.

Mike Sullivan
Institute of High Performance Computing, Singapore
michael at ihpc.a-star.edu.sg
http://www.sullivan.sg/

From: pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org] On Behalf Of sakthi kumaran
Sent: Friday, January 14, 2011 1:19 PM
To: pw_forum at pwscf.org
Subject: [Pw_forum] limit on atom count to compute total energy

Dear all
       I want to calculate the total energy of a double walled nanotube system with some changes.The count on the atom comes around 3000.Is it possible to do such a large value of atom count for free energy calculation in quantum espresso I want to to know the potential energy minima between the separated nanotubes(the distance between the nanotube is varied to compute the minima).I cannot comprimise on my atom count.Is it possible to do such a thing.


Thank you


Kind regards,
Sakthi

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