The ABINIT Users Mailing List ( CLOSED )

[BOTTIN Francois <francois.bottin@cea.fr>]

It's strange, paral_kgb 1 seems to have no meaning. Your parallelization is
performed on k-points only, with 2 k-points on each processors and 7 
processors at all.
What is the version?
I suggest you to launch the tests P, R, T, X & Y of the paral tests 
series to
check the ability of your code to perform calculations in parallel using 
paral_kgb 1.

I would also mention that your input variables are not set properly. See:
http://www.abinit.org/documentation/helpfiles/for-v5.8/input_variables/varpar.html#npband
and all the related variables.
For example, nproc=npband*npfft=4x4=16 in your input file and not 8 as 
you want (set 4x2 in your case).
In addition, npband has to be a divisor of nband (10 in your case).

Best regards,
Francois

Mohua Bhattacharya a écrit :
> Hello,
>  I am trying to optimize bulk Nb structure with abinip. I have 14 k 
> points and 10 bands and 8 processors. I want to use both k pt and band 
> FFT parallelization. (This is just a test that I am running before 
> going into larger systems). So I set my parallelization variables as
>
> paral_kgb 1
> npband 4
> npfft 4
> npkpt 1
>
> wfoptalg 4
> fft_opt_lob 2
> fftalg 401
> iprcch 0
> istwfk 14*1
>
> The output file shows
>
>
> P newkpt: treating     10 bands with npw=    1190 for ikpt=   1 by 
> node    0
> P newkpt: treating     10 bands with npw=    1191 for ikpt=   2 by 
> node    0
> P newkpt: treating     10 bands with npw=    1192 for ikpt=   3 by 
> node    1
> P newkpt: treating     10 bands with npw=    1205 for ikpt=   4 by 
> node    1
> P newkpt: treating     10 bands with npw=    1190 for ikpt=   5 by 
> node    2
> P newkpt: treating     10 bands with npw=    1191 for ikpt=   6 by 
> node    2
> P newkpt: treating     10 bands with npw=    1196 for ikpt=   7 by 
> node    3
> P newkpt: treating     10 bands with npw=    1194 for ikpt=   8 by 
> node    3
> P newkpt: treating     10 bands with npw=    1195 for ikpt=   9 by 
> node    4
> P newkpt: treating     10 bands with npw=    1220 for ikpt=  10 by 
> node    4
> P newkpt: treating     10 bands with npw=    1196 for ikpt=  11 by 
> node    5
> P newkpt: treating     10 bands with npw=    1192 for ikpt=  12 by 
> node    5
> P newkpt: treating     10 bands with npw=    1204 for ikpt=  13 by 
> node    6
> P newkpt: treating     10 bands with npw=    1212 for ikpt=  14 by 
> node    6
>
>
>
> and the log file has
>
> mkrho: loop on k-points and spins done in parallel
>
> It looks like band parallelization is not even invoked. Could someone 
> please help me with this.
> I am confused about how I should instruct abinip to use certain number 
> of processors  for band parallelization and some others for k pt 
> parallelization.
>
> Thank you very much for your time,
> Regards
>
> Mohua


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Francois Bottin                    tel: 01 69 26 41 73
CEA/DIF                            fax: 01 69 26 70 77
BP 12 Bruyeres-le-Chatel         email: Francois.Bottin@cea.fr
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