[Wien] About the machines file for mpi

[Peter Blaha]

Yes, your .machines file means you are running lapw0 on those two machines 
in paralllel and then distribute the k-points into two sets, and each 
k-point is calculated on two machnies in mpi-parallel mode.
Of course your .machines file does NOT make sense.
You should first try to distribute the k-points (because this is very 
efficient) and you should not use the same machines for k-point AND 
mpi-parallel mode (your example runs 2 lapw1_mpi jobs on each of those 
machines).

PS: I think the description of the .machines file is pretty exhausting in 
the UG and shows almost all possible combinations of cluster and shared 
memory machines.

>        Do you means if I have two k-points the machines file should like this?
> #For lapw0_mpi
> lapw0: comp124 comp123
> #For lapw1_mpi/lapw2_mpi
> 1:comp124 comp123
> 2:comp124 comp123
> Does it correct?
> I have looked the UG, it is very simple and only give the example for k-points parrel, but not for mpi.
> 
> Yonghua
> 
> >Please have a look at page 61 in the UG. 
> >
> >The lapw0 line must be a single line like
> >
> >lapw0:comp124 comp123 comp80 ...
> >
> >For lapw1 AND lapw2 again for each k-point you must use a single line only 
> >like:
> >
> >1:comp124 comp123 comp80 ...
> >
> >
> >
> >>       I want to run wien2k in parallel using mpi method. But I dont know how to creat the .machines file. This is part of our script file for pbs submitting.
> >> ...........
> >> this is the created .machines file by this script.
> >> 
> >> lapw0:comp124
> >> comp123
> >> comp80
> >> comp120
> >> comp69
> >> comp127
> >> lapw1:comp124
> >> comp123
> >> comp80
> >> comp120
> >> comp69
> >> comp127
> >> lapw2:comp124
> >> comp123
> >> comp80
> >> comp120
> >> comp69
> >> comp127
> >> 
> >> Does it correct? Could you give me some sugest?
> >> 
> >> Best Wish to You!
> >> 
> >> Yonghua
> >> 
> >> _______________________________________________
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> >> Wien at zeus.theochem.tuwien.ac.at
> >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> >> 
> >
> >
> >                                      P.Blaha
> >--------------------------------------------------------------------------
> >Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> >Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
> >Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
> >--------------------------------------------------------------------------
> >
> >_______________________________________________
> >Wien mailing list
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> 
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> 			
> 
>         ?
> ?!
>  
> 				 
>         liyh
>         lyhua at fudan.edu.cn
>           2005-01-22
> 
> 
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> Wien at zeus.theochem.tuwien.ac.at
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> 


                                      P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
--------------------------------------------------------------------------