[DFTB-Plus-User] Max Number of Atoms
Benjamin Hourahine
benjamin.hourahine at strath.ac.uk
Tue Oct 7 00:26:16 CEST 2008
Hello Marcelo,
I'll need some more information to give an accurate answer, but
if I assume all of the atoms have an SP basis, you have SCC
turned on, are using molecular boundary conditions (not periodic),
no spin polarization, and the 'standard' or 'relatively robust'
choice of eigensolvers then I'd estimate your memory requirements
at about 17 Gb for that system.
If you use the default eigensolver (divide and conqer) this would rise
to a peak of about 28 Gb when it requires workspace. Similarly, changing
any of the above calculational conditions could also modify the memory use.
This suggests you are running out of memory. What exactly is the
'unexpected error'?
Cheers
Ben
Dr. B. Hourahine, Department of Physics, SUPA, University of Strathclyde,
John Anderson Building, 107 Rottenrow, Glasgow G4 0NG, United Kingdom
Ph +44 141 548 2325 FAX +44 141 552 2891 benjamin.hourahine at strath.ac.uk
The University of Strathclyde is a Scottish registered charitable body, number SC015263
-----Original Message-----
From: dftb-plus-user-bounces at dftb-plus.info on behalf of Marcelo Zimmer
Sent: Mon 06/10/2008 19:47
To: User list for DFTB+ related questions
Subject: [DFTB-Plus-User] Max Number of Atoms
Hello all DFTB+ users,
I`d like to know what is the maximum number of atoms that DFTB+ can carry on
calculation for a molecule. I`m trying to compute approx. 8,000 atoms and
I`m having unexpected error during the first SCC cycle. I`m trying to run
this job under 8 Intel(R) Xeon(R) CPU E5420 @ 2.50GHz with 16Gb of RAM.
Thank you in advance,
Marcelo Zimmer
--
===================================================
Marcelo Zimmer S. Flores
(PhD Physics Student)
Address:
Universidade Estadual de Campinas - UNICAMP
Instituto de Fisica Gleb Wataghin - IFGW
Grupo de Solidos Organicos e Novos Materiais - GSONM
Departamento de Fisica Aplicada (DFA) - Room 61
Campinas - Sao Paulo - Brazil
13083-970
Caixa Postal: 6165
zimmer at ifi.unicamp.br
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