The ABINIT Users Mailing List ( CLOSED )

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

Dear Xenophon,

In fact, you use the band-only parallelization drived by wfoptalg=1 and 
nbdblock=6.
What Emmanuel suggests is to use the triple parallelization 
(wfoptalg=14, npband=6).
Note that, in this case, you also need paral_kgb=1 and a few others 
input variables (see the email of Emmanuel).
But perhaps, you need a feature which is not available in the second 
parallelization scheme!

Moreover, by using the second scheme, if your calculation works fine, 
this will give
indications concerning the problem.

Regards,
Francois

Xenophon Krokidis a écrit :
> Dear Emmanuel,
>
> thank you for the response. Please find here some more precisions.
>
> a) The system I simulating is a beta sheet structure of polyalanine 
> (polymer chain not an isolated molecule) therefore there are periodic 
> boundary conditions. The 0.5 0.5 0.5 k-points gives excellent result 
> compared to Gamma.
> b) The same input but with FHI potentials (Norm concerving not PAW 
> ones) works.
> c) The parallelization I want to use is only on bands.
> d) The same input (with PAW) one one core runs and easily on one core 
> (the parallel one doesn't run)
> e)  I am using ABINIT 5.8.3
>
> Thank you for your kind support.
>
> Xenophon
>
> Xenophon Krokidis, PhD
> *Scienomics* <www.scienomics.com>
> T: + 33 (0)1 40 07 56 60
> F: + 33 (0)1 71 19 75 83
> M: + 33 (0)6 76 68 06 47
>
>
>
> Emmanuel Arras wrote:
> > Hi,
> > First there is a tab after nband, and abinit doesn't like that.
> >
> > Then I'm guessing the computation is to heavy to be performed on only 
> > one core, and that is why nothing happens. Indeed, you are talking 
> > about parallel calculation, and since you don't have any k-points I 
> > guess you are talking band / fft parallelisation. In that case you 
> > must put /paral_kgb 1/ to activate band parallelisation (since abinit 
> > 5.6 I'd say, but I'm not sure). You must then specify npband, npfft, 
> > npkpt (see 
> > http://www.abinit.org/documentation/helpfiles/for-v5.8/input_variables/varpar.html#paral_kgb)
> >
> >
> > Two pther things :
> > - I guess you are computing a molecule, and I guess you want to 
> > compute only the gamma point, so you should had /shiftk 0 0 0/ 
> > because default is 0.5 0.5 0.5
> > - if you want to perform the computation for the isolated molecule, 
> > i'd say your box is to small, and you don't need /optcell/, but that 
> > may not be your aim.
> >
> >
> > Emmanuel ARRAS
> >
> >
> >
> > xenophon.krokidis@scienomics.com a écrit :
> > > Dear All,
> > >
> > > I am trying to perform a PAW calculation with the setup given below. However,
> > > there is no any SCF step printed out and the calculation seems to run (several
> > > wfoptalg values were tried such as 1, 11). Any ideas ?
> > >
> > > Thank you in advance for the kind help. Xenophon
> > >
> > >  nbdblock 6
> > >  wfoptalg=1
> > >  strprecon 0.1
> > >  acell 5.0557 6.9684 6.1975 Angstr
> > >  angdeg 90.1725 89.9883 55.884
> > >  chkprim 0
> > >  ecut 15 Hartree
> > >  ecutsm 0.5 Hartree
> > >  pawecutdg 45 Hartree
> > >  ionmov 2
> > >  ntime 200
> > >  tolmxf 0.00005
> > >  nkpt 0
> > >  kptopt 1
> > >  ngkpt 1 1 1
> > >  nstep 50
> > >  ixc 11
> > >  nband  30
> > >  nsppol 1
> > >  natom 20
> > >  nsym 1
> > >  symrel 1 0 0  0 1 0  0 0 1
> > >  ntypat 4
> > >  occopt 1
> > >  strtarget 0 0 0 0 0 0
> > >  dilatmx 1.1
> > >  optcell 2
> > >  prtden 1
> > >  toldff 0.000001
> > >  typat 1 2 2 1 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4
> > >  xred 0.514506 0.517578 0.337544
> > >  0.354529 0.65856 0.149121
> > >  0.543363 0.523401 0.948735
> > >  0.429453 0.418779 0.837167
> > >  0.589942 0.278259 0.647364
> > >  0.401054 0.412616 0.448164
> > >  0.321035 0.887354 0.165817
> > >  0.625195 0.0490203 0.661742
> > >  0.792921 0.505765 0.898215
> > >  0.152579 0.428644 0.397331
> > >  0.722061 0.497055 0.381453
> > >  0.220395 0.441001 0.880055
> > >  0.819528 0.25585 0.644386
> > >  0.554285 0.85897 0.171695
> > >  0.192376 0.999226 0.0304452
> > >  0.191765 0.978743 0.310754
> > >  0.753587 0.958288 0.80614
> > >  0.392761 0.076104 0.666813
> > >  0.756119 0.937023 0.526133
> > >  0.124522 0.681636 0.145734
> > >  znucl 7 6 8 1
> > >
> > >   
> >
> > --
> > Emmanuel ARRAS
> > L_Sim (Laboratoire de Simulation Atomistique)
> > SP2M / INAC
> > CEA Grenoble
> > tel : 00 33 (0)4 387 86862
> >   


--
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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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