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["Xuan Luo" <xuan.us@gmail.com>]

Hi Francois and PMA,

Thank you very much for your input.

I will try again and hope I can make it.

Thanks a lot!

Rose

On Tue, Jun 10, 2008 at 3:09 AM, BOTTIN Francois <francois.bottin@cea.fr> wrote:

Hi PMA,
You're right.
PAW calculations can be run using Band-FFT-kpoint parallelization for a long time.
As concerns spin polarization, this functionality didn't work one year ago.
However, this one is now available, at most in 545 prefered production version.
Starting from this version, the following error message:
if (nsppol /= 1) then
      write(message,'(a,a,a,a,i3,a,a,a,a)')ch10,&
  &   ' *chkinp* : ERROR -',ch10,&
  &   '  The value of nsppol is found to be ',nsppol,ch10,&
  &   '  Spin-polarized calculation is not yet allowed in the case of band-FFT parallelization.',ch10,&
  &   '  Action : put nsppol = 1 in your input file'
      call wrtout <http://www.abinit.org/package/robodoc_5.3.5/01manage_mpi/wrtout_F90.html#robo1099>(6,message,'COLL')
      call leave_new <http://www.abinit.org/package/robodoc_5.3.5/01manage_mpi/leave_new_F90.html#robo609>('COLL')
end if

is then removed from chkinp.F90, which means that spin-polarized calculations are allowed in band-FFT-kpoint parallelization.

Just one remark:
This does not use the *band-by-band* parallelization of CG.
This call the *blocked* eigensolver LOBPCG (see all the input variables needed, as adviced by PMA)

Regards,
Francois


Anglade Pierre-Matthieu a écrit :

Would you please give me further information on "one can run bandfft
parallelized
jobs with PAW" ?

   

That's what I thought.
But it appears (from your message) that you tried and failed.
So I must have mistaken right ?

Nevertheless, after checking again, it appears that F. Bottin
presentation (the one I have indicated to you) displays result of so
called bandfft parallelization using PAW...
I don't know if it can deal with spin-polarized cases...

In order to check I've compiled Abinit, take one of the PAW test case,
add bandfft parallelisation options (look carefully at the doc about
"npband"),"nspden 2" and "spinat ...", choose  correct "ixc" ...
And apparently it is running . So I'm a little bit confused by your sentence :
<<I found it is limited to  "No spin-polarization, No PAW calculations." >>

best

PMA

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Francois Bottin                    tel: 01 69 26 41 73
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