The ABINIT Users Mailing List ( CLOSED )

[Fabien Bruneval <fabien.bruneval@polytechnique.fr>]

Dear Juanma,

I guess abinit crashes because of memory: your system contains 32000 
plane-waves and therefore abinit is trying to allocate and diagonalize a 
32000x32000 Hamiltonian, that is around 16 Gb of RAM...

If your computer cannot afford this amount of memory, I strongly advise 
you to turn to option kssform 3, which will use the wavefunctions from 
the normal Conjugate-Gradient procedure of abinit, instead of 
re-diagonalizing the Hamiltonian in the end.

Regards,

Fabien




Anglade Pierre-Matthieu wrote:
> Do you also have no message in the log file ?
> Also did you try compiling with a verbose compiler like g95 using
> debug options ? This would potentially help finding the problem.
>
> On 9/4/07, Juan María García Lastra <garcialjm@unican.es> wrote:
>
> > Hi and thank you for the quick answer, but the calculations were not done in
> > parallel.
> >
> > Regards,
> >
> > Juanma
> >
> > -----Mensaje original-----
> > De: Anglade Pierre-Matthieu [mailto:anglade@gmail.com]
> > Enviado el: martes, 04 de septiembre de 2007 17:07
> > Para: forum@abinit.org
> > Asunto: Re: [abinit-forum] Problem with KSS files
> >
> > Hi,
> >
> > Are you running in parallel ?
> > In the case you answer yes to this question, it is possible that the
> > error message is in
> > some temporary log files generated by each processor. Have you had a
> > look there (notice that processor logs may differ) ?
> >
> > regards
> >
> > PMA
> >
> > On 9/4/07, garcialjm@unican.es <garcialjm@unican.es> wrote:
> >
> > > Dear Abinit forum members,
> > >
> > > I have problem to generate the KSS file with the latest version of ABINIT
> >
> > (I had also problems with previous versions). I have run the calculation in
> > several plataforms, but it always stops without any error message. This is
> > the input file:
> >
> > > INPUT FILE
> > >
> > > acell 17.598 9.059 6.643 angstrom
> > >
> > > enunit 1
> > >
> > > nbandkss -1
> > >
> > > istwfk 1 1
> > >
> > > symmorphi 0
> > >
> > > ntypat 5
> > > znucl 78 17 7 6 1
> > >
> > > nband 200
> > >
> > > natom  92
> > > natrd  12
> > > typat 1 2 3 4 4 4 4 4 5 5 5 5
> > > xred
> > >              0.0000000000E+00  9.6676409262E-01  2.5000000000E-01
> > >              9.0333387142E-02  7.8432314128E-01  2.5000000000E-01
> > >              7.3025422589E-02  1.3533939083E-01  2.5000000000E-01
> > >              1.4813222070E-01  1.2225211910E-01  2.5000000000E-01
> > >              1.9485628558E-01  2.4350167592E-01  2.5000000000E-01
> > >              1.6261311096E-01  3.8229164940E-01  2.5000000000E-01
> > >              8.4976076507E-02  3.9592559651E-01  2.5000000000E-01
> > >              4.0852452778E-02  2.7033082504E-01  2.5000000000E-01
> > >              5.9040593898E-02  5.0560926362E-01  2.5000000000E-01
> > >              1.9795018781E-01  4.8105832937E-01  2.5000000000E-01
> > >              2.5652968255E-01  2.3009169426E-01  2.5000000000E-01
> > >              1.6890816530E-01  1.0086529108E+00  2.5000000000E-01
> > >
> > > spgroup 63
> > > chkprim 0
> > >
> > > ecut 20.0
> > >
> > > kptopt 1
> > > ngkpt 1 1 2
> > > shiftk 0.0 0.0 0.0
> > >
> > > nstep 90
> > > toldfe 1.0d-6
> > > diemac 1.0
> > > diemix 0.5
> > >
> > > END OF THE INPUT FILE
> > >
> > > And this is the output point in which it stops:
> > >
> > > OUTPUT FILE
> > >
> > > At SCF step   13, etot is converged :
> > >  for the second time, diff in etot=  9.266E-08 < toldfe=  1.000E-06
> > >
> > > Cartesian components of stress tensor (hartree/bohr^3)
> > >  sigma(1 1)=  3.65720097E-04  sigma(3 2)= -1.38904380E-10
> > >  sigma(2 2)=  3.80621182E-04  sigma(3 1)=  0.00000000E+00
> > >  sigma(3 3)=  3.37704677E-04  sigma(2 1)=  0.00000000E+00
> > >
> > >
> > > ======================================================================
> > > Calculating and writing out Kohn-Sham electronic Structure file  Using
> >
> > diagonalized wavefunctions and energies (kssform=1)  number of Gamma
> > centered plane waves  32327
> >
> > > number of Gamma centered shells   8279
> > > number of bands  30510
> > > maximum angular momentum components      4
> > > Diagonalized eigenvalues
> > >   k    eigenvalues [eV]
> > >
> > > END OF THE OUTPUT FILE
> > >
> > > Do you know anything about this error? Thank you in advavnce,
> > >
> > > Dr. Juan Maria Garcia Lastra
> > > ETSF. San Sebastian. Spain.
> >
> >
> > --
> > Pierre-Matthieu Anglade