[Wien] machines file and klist splitting

[Peter Blaha]

Use the   extrafine    directive in .machines.
This will split the remaining 2 k-points into 2 jobs with 1 k point each.
This should be more efficient than your suggestion to use 11,11,10,10 
k-points, because it will allow for evential load ballence.

If you want to force your distribution, select specific weights in your
.machines file like:
11:node1
10:node1
11:node2
10:node2

Since you mentioned you mach have more nodes (but don't want to use them 
at the moment), you may also try the     residue:nodexx   directive.
This would submit the extra 2 k-points to some "residue" machine (which 
could be slower or more busy, but since it should only do 2 k points it 
should be done fast enough.

> I setup a .machines file, and I'm suspicious of the how the klist is being 
> split.  It seems non-optimal, so I suspect I did something wrong.
> The .machines file I made is:
> ## begin .machines file ##
> granularity:1
> 1:node001:1
> 1:node001:1
> 1:node002:1
> 1:node002:1
> ## end .machines file ##
> 
> I have 42 kpoints.  testpara_lapw tells me that it will split the list into 5 
> Extrafine unset
> 1 : node001(10) 10k
> 2 : node001(10) 10k
> 3 : node002(10) 10k
> 4 : node002(10) 10k
> 5 : node001(10) 2k
> ### end testpara output ###
> 
> Indeed when I run the calculation, it seems to send 10 kpoints to each cpu, 
> and then 2 kpoints to node01.
> 
> Would it not make more sense to have the list split into 4 sublists, and
> send 11 points to two cpus and 10 points?  That is, it seems like a 
> distribution of:
> 
> 1: node001(10) 11k
> 2: node001(10) 11k
> 3: node002(10) 10k
> 4: node002(10) 10k
> 
> would be more optimal.  No?
> 
> Thanks
> 
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> 


                                      P.Blaha
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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/
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