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[abinit-forum] problem with parallelization variables


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  • From: Mohua Bhattacharya <mohua.simoom@gmail.com>
  • To: forum@abinit.org
  • Subject: [abinit-forum] problem with parallelization variables
  • Date: Tue, 16 Feb 2010 12:13:28 -0500
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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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