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.bou...@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.bou...@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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