[Wien] lapw1 and lapw2 not running in parallel

[pboulet]

Thank you Laurence for your prompt reply. It works much better this way!

Pascal



> Le 21 févr. 2018 à 16:14, Laurence Marks <L-marks at northwestern.edu> a écrit :
> 
> 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 <mailto: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 <mailto:pascal.boulet at univ-amu.fr>
> 
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> 
> -- 
> 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 <http://www.numis.northwestern.edu/> ; Corrosion in 4D: MURI4D.numis.northwestern.edu <http://muri4d.numis.northwestern.edu/>
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> Co-Editor, Acta Cryst A
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