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[Mohua Bhattacharya <mohua.simoom@gmail.com>]

Dear Francois Bottin, 

Thank you very much for your inputs. The version that I am using in 5.3.5.
I changed the necessary variables to 

paral_kgb 1
npband 2
npfft 4

but it has the same problem. I was hoping if you could tell me where to find the paral tests that you mentioned .
It would be really helpful.
Thank you very much for your time,
Regards
Mohua

On Wed, Feb 17, 2010 at 3:04 AM, BOTTIN Francois <francois.bottin@cea.fr> wrote:

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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