[DFTB-Plus-User] execution problem with DFTB+ MPI

[Christian Pomelli]

I am trying to run DFTB+ in MPI mode on a parallel cluster (
http://www.cineca.it/en/content/eurora).

I start with the auto test suite and it runs without particular problems.
 Them I try some calculations that runs on standard version but always
obtain errors, at the start of the SCF procedure:

Operation failed!
ppotrf in scalafx_ppotrf_dreal
Info: 501

or

ERROR!
-> Not implemented

I attach two sample input and output files




Two sample input and output are



.cris.

Christian Silvio Pomelli
Researcher - Organic Chemistry
Dept. of Pharmacy - University of Pisa

http://www.rtil.it/pmwiki/pmwiki.php/Staff/ChristianSilvioPomelli
http://www.researcherid.com/rid/E-4986-2010
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