[Wien] lapw1 and lapw2 not running in parallel

[Laurence Marks]

You forgot to include the lines to tell lapw1/lapw2 to run in parallel,
e.g. use:

1:node043:12
lapw0: node043:12
dstart: node043:12
nlvdw: node043:12
granularity:1
extrafine:1
lapw2_vector_split:4

N.B., unless this is a very big calculation, the "lapw2_vector_split" will
get in the way.


On Wed, Feb 21, 2018 at 8:52 AM, pboulet <pascal.boulet at univ-amu.fr> wrote:

> Dear all,
>
> I have compiled Wien2K with openmpi 1.6.3, intel fortran 13.0 and FFT 3.3.
> The scheduler is OAR.
>
> It seems to work fine for the example files CoS2 except that lapw1 and
> lapw2 « refuse » to run in parallel. Here is the dayfile content for the
> last cycle:
>     cycle 11 (Wed Feb 21 15:26:49 CET 2018) (30/89 to go)
> >   lapw0  -p (15:26:49) starting parallel lapw0 at Wed Feb 21 15:26:49
> CET 2018
> -------- .machine0 : 12 processors
> 30.073u 1.343s 0:04.38 717.1% 0+0k 0+16io 0pf+0w
> >   lapw1  -p     (15:26:53) starting parallel lapw1 at Wed Feb 21
> 15:26:54 CET 2018
> ->  starting parallel LAPW1 jobs at Wed Feb 21 15:26:54 CET 2018
> running LAPW1 in parallel mode (using .machines)
> running lapw1 in single mode
> 61.065u 0.857s 1:01.94 99.9% 0+0k 0+16io 0pf+0w
> >   lapw2 -p     (15:27:55) running in single mode
> 19.541u 0.525s 0:20.09 99.8% 0+0k 0+8io 0pf+0w
> >   lcore (15:28:16) 0.012u 0.003s 0:00.02 50.0% 0+0k 0+8io 0pf+0w
> >   mixer (15:28:16) 0.048u 0.007s 0:00.06 66.6% 0+0k 0+8io 0pf+0w
> :ENERGY convergence:  1 0.0001 .0000634500000000
> :CHARGE convergence:  1 0.01 -.008733
> ec cc and fc_conv 1 1 1
>
> >   stop
>
> Obviously lapw1 and lapw2 are running in single mode.
>
> In the manual it is said that during the lapw1para run the .processes file
> is created. In my case, it is not.
>
> For information, here is my .machines file content:
> lapw0: node043:12
> dstart: node043:12
> nlvdw: node043:12
> granularity:1
> extrafine:1
> lapw2_vector_split:4
>
> Could someone give me a hint on what is going on?
>
> Thank you
> Best regards
>
>
> Pascal Boulet
> —
> *Professor in computational chemistry - DEPARTMENT OF CHEMISTRY*
> Director of the Madirel laboratory
> Aix-Marseille University - Avenue Escadrille Normandie Niemen - F-13013
> Marseille - FRANCE
> Tél: +33(0)4 13 55 18 10 et +33(0)4 13 55 18 19 - Fax : +33(0)4 13 55 18 50
> Email : pascal.boulet at univ-amu.fr
>
>
>
>
>
>
>
>
>


-- 
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu ; Corrosion in 4D: MURI4D.numis.northwestern.edu
Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
Co-Editor, Acta Cryst A
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