The ABINIT Users Mailing List ( CLOSED )

["Anglade Pierre-Matthieu" <anglade@gmail.com>]

> 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


On Mon, Jun 9, 2008 at 9:45 PM, Xuan Luo <xuan.us@gmail.com> wrote:
> Would you please give me further information on "one can run bandfft
> parallelized
> jobs with PAW" ?
>
> Thanks again,
>
> Rose
>
> On Mon, Jun 9, 2008 at 3:21 PM, Anglade Pierre-Matthieu <anglade@gmail.com>
> wrote:
>>
>> Hi,
>>
>> I'm quite surprised. I was so sure one can run bandfft parallelized
>> jobs with PAW. Sorry for misleading you.
>>
>> regards
>>
>> PMA
>>
>> On Mon, Jun 9, 2008 at 8:33 PM, Xuan Luo <xuan.us@gmail.com> wrote:
>> > Hi PMA,
>> >
>> > Thank you for your help. It is a good resource for me to learn new
>> > features
>> > of ABINIT. I compiling ABINIT with the band fft parallelization.
>> > However, I
>> > found it is limited to  "No spin-polarization, No PAW calculations."
>> >
>> > It didn't fit my needs,  and I hope it will in the near future.
>> >
>> > Keep helping!
>> >
>> > Rose
>> >
>> > On Sat, Jun 7, 2008 at 7:15 AM, Anglade Pierre-Matthieu
>> > <anglade@gmail.com>
>> > wrote:
>> >>
>> >> Hi,
>> >>
>> >> I guess I can't understand  correctly your question. However if you
>> >> really don't want to try by yourself (compiling Abinit with the band
>> >> fft parallelization enabled and running your PAW case) you may want to
>> >> read one or another presentation using it. For instance, you'll find
>> >> it used in the slides of F. Bottin on this page :
>> >> http://www.abinit.org/workshop_07/program.html
>> >> Or you may prefer reading directly the code (?) here :
>> >>
>> >>
>> >> http://www.abinit.org/package/robodoc/18seqpar/lobpcgccwf_F90.html#robo_top_of_doc
>> >>
>> >> http://www.abinit.org/package/robodoc/18seqpar/lobpcgwf_F90.html#robo617
>> >> ...
>> >>
>> >> Hope this fits your needs ?
>> >>
>> >> regards
>> >>
>> >> PMA
>> >> On Fri, Jun 6, 2008 at 8:24 PM, Xuan Luo <xuan.us@gmail.com> wrote:
>> >> > Thank you for your reply.
>> >> > But what's your point?
>> >> > It is true that band-by-band parallelization is available for some
>> >> > simple
>> >> > cases.
>> >> > However, my question is whether it is available for PAW since CG
>> >> > algorithm
>> >> > couldn't be used in PAW.
>> >> >
>> >> > Please reply me if you know the answer.
>> >> >
>> >> > Thanks!
>> >> >
>> >> > On Fri, Jun 6, 2008 at 10:26 AM, Anglade Pierre-Matthieu
>> >> > <anglade@gmail.com>
>> >> > wrote:
>> >> >>
>> >> >> Yes it is. For more information please have a look at :
>> >> >> http://www.abinit.org/Infos_v5.5/tutorial/lesson_parallelism.html.
>> >> >>
>> >> >> regards
>> >> >>
>> >> >> PMA
>> >> >>
>> >> >>
>> >> >> On Fri, Jun 6, 2008 at 2:20 PM, Xuan Luo <xuan.us@gmail.com> wrote:
>> >> >> > Dear All,
>> >> >> >
>> >> >> > Could you please confirm band-by-band parallelization is available
>> >> >> >  for
>> >> >> > PAW?
>> >> >> >
>> >> >> > It seems that only CG algorithm can do band-by-band
>> >> >> > parallelization.
>> >> >> >
>> >> >> > Thank you for your input.
>> >> >> >
>> >> >> > Rose
>> >> >> >
>> >> >>
>> >> >>
>> >> >>
>> >> >> --
>> >> >> Pierre-Matthieu Anglade
>> >> >
>> >> >
>> >>
>> >>
>> >>
>> >> --
>> >> Pierre-Matthieu Anglade
>> >
>> >
>>
>>
>>
>> --
>> Pierre-Matthieu Anglade
>
>



-- 
Pierre-Matthieu Anglade