[DFTB-Plus-User] Error message of "severe (174): SIGSEGV, segmentation

#WU XING# WU0008NG at ntu.edu.sg
Tue Dec 2 11:55:43 CET 2008

Dear Dr. Balint Aradi,


Thank you for your reply.


Here, I would like to offer more about the system I am using. The DFTB+
is installed based on Intel F90 / F95 Compilers ifort and Intel MKL
Library. And I use executable x86_64-linux-ifort
r.gz&t=1228304820&hash=ec47ff0455a708d8792cb6e642dd167b>  package.


For more information about the system, please refer to


Also, I would like to put out the input file. Since I am no Chemistry
background, I'd like to ask for your advice if the parameters I set here
are appropriate. The geometry model I generated is a SiO2 cluster
contains about 300 atoms. 


Geometry = GenFormat {

<<< "input_geo_3rdNanocluster.gen"



Driver = ConjugateGradient {

  MovedAtoms = Range { 1 -1 }

  MaxForceComponent = 1.0e-4

  MaxSteps = 10000

  OutputPrefix = "output_geo_3rdNanocluster.out"



Hamiltonian = DFTB {

  SCC = Yes

  SCCTolerance = 1.0e-5

  MaxSCCIterations = 1000

  Mixer = Broyden {

    MixingParameter = 0.2


  SlaterKosterFiles = Type2FileNames{

  Prefix = "~/dftb/autotest/slako/pbc-0-1/"

  Separator = "-"

  Suffix = ".skf"


  MaxAngularMomentum = {

    O = "d"

    Si = "d"


  Charge = 0.0

  SpinPolarisation = {}

  Filling = Fermi {

    Temperature [Kelvin] = 0.0




Options = {

WriteResultsTag = Yes



ParserOptions = {

  ParserVersion = 3



Because this model is very huge, I am thinking if the setting of
MaxSteps is great enough, as indicated in blue. Is my script reasonable?


Thank you very much for your time and patience.


Sincerely Yours

WU Xing (Ms.)
Email: wu0008ng at ntu.edu.sg





Message: 1

Date: Mon, 01 Dec 2008 10:50:30 +0100

From: B?lint Aradi <balint.aradi at bccms.uni-bremen.de>

Subject: Re: [DFTB-Plus-User] Error message of "severe (174): SIGSEGV,

      segmentation fault occurred"

To: User list for DFTB+ related questions

      <dftb-plus-user at dftb-plus.info>

Message-ID: <4933B366.3070205 at bccms.uni-bremen.de>

Content-Type: text/plain; charset="utf-8"


Dear Wu Xing,


> I run DFTB+ on a machine of Darwin Linux Cluster, consisting

> x86_64architecture. My model consists ~300 atoms so it is very large.

> set the run time to 240 hours, but it stops after 15 hours. And the

> error message is the following:


 Without any information about your system, the parameters you used,

etc. it is rather difficult to judge, what the problem in your case

could be.


  However, the default diagonalizer (DivideAndConquer) is known to die

with segmentation fault for awkward cases. You could try to use the

slower but more robust compiler (Standard)








Dr. B?lint Aradi

Bremen Center for Computational Materials Science, University of Bremen



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