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Re: [abinit-forum] efficiency of PAW (and spin) bands/FFT parallelization


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  • From: Emmanuel Arras <emmanuel.arras@cea.fr>
  • To: forum@abinit.org
  • Subject: Re: [abinit-forum] efficiency of PAW (and spin) bands/FFT parallelization
  • Date: Tue, 12 Jan 2010 17:49:22 +0100

Hi,
For your polarized system, use only 2 processors without  paral_kgb 1. If you don't have memory issues, it should be almost twice as fast.

Emmanuel



Zeila Zanolli a écrit :
87F04E45-A4A9-4613-8410-549579560E1A@uclouvain.be" type="cite">Dear all,

I'm trying my luck with the relaxation of a ~60 atoms molecule with abinit with PAW.
I've set-up a calculation in serial mode and one in parallel mode, using the band/fft parallelization.
However, the parallel calculation is taking the same time as the serial one, as you can see here:

serial:    63 broyden steps in 41 hours
7 cpus:  64 broyden steps in 40 hours

I've set the parallel flags using the paral_kgp = -n 

I have also have a spin-polarized system and in this case the parallel calculation was not proceeding at all:
the calculation stopped at the broyden step 0, after the 3^rd iteration.
The serial calculation for the same spin-pol system is, instead, proceeding without problems (ok - it is just extremely slow: 19 broyden steps in ~ 40 hours).


Here are my input files:


#--------------- for the parallel calculation ---------------------
paral_kgb 1
npkpt  1
npband 7       
npfft  1  
bandpp 4
nband 112
wfoptalg 4  nloalg 4  fftalg 401  intxc 0  fft_opt_lob 2

#-------------- the following is the same in the parallel and serial calculation ------

kptopt 1
ngkpt 1 1 1
nshiftk 1
shiftk 0 0 0

ntime 1000
tolmxf 1.e-5
ionmov 2

tolrff 1.e-2
ixc 1

ecut 20
pawecutdg 40
nstep 100
diemac 1



Same input for the spin-polarized case, just with the 'spin' variables in addition:
nsppol 2
and initialization of the spin.



Any help is appreciated!
Thanks,
    Zeila




---------------------------------------------------------------------------------------------
Dr. Zeila Zanolli

Université Catholique de Louvain (UCL)
Unité Physico-Chimie et de Physique des Matériaux (PCPM) 
Place Croix du Sud, 1 (Boltzmann)
B-1348 Louvain-la-Neuve, Belgium
Phone: +32 (0)10 47 3501 
Mobile: +32 (0)487 556699
Fax: +32 (0)10 47 3452
---------------------------------------------------------------------------------------------





-- 
Emmanuel ARRAS
L_Sim (Laboratoire de Simulation Atomistique)
SP2M / INAC
CEA Grenoble
tel : 00 33 (0)4 387 86862



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