[Wien] lapw1cpara script WIEN2k_08.1

[Peter Blaha]

Yes, I agree with your analysis.
The square brackets must be used only if one references a variable, like 
$a[$i]
but when using it for eg. a filename it must be    .machine$p

This bug creates problems only for more than 9 k-points.

Thank's for the report + analysis of the problem.

aurelio schrieb:
> Hello,
> I am using WIEN2k_08.1 to run in parallel a case with 23 k points using 23(k point)*4(mpi fine grain) processors in a 
> Linux SUSE Linux Enterprise Server 10 (ia64) cluster. The program fail in lapw1cpara unable to start mpirun correctly 
> complainig about the machinefile in some cases and running multiple k points in the same node in others.
> Checking the script lapw1cpara I have notice the following:
> 
> In lines 492-495:
> 
> set helpout=`cat .machine[$p]`
> echo -n "$helpout(${kpl[$loop]}) " >.time1_$loop
> set ttt=(`echo $mpirun | sed -e "s^_NP_^$number_per_job[$p]^" -e "s^_EXEC_^$WIENROOT/${exe}_mpi ${def}_$loop.def^" -e 
> "s^_HOSTS_^.machine[$p]^"`)
> 
> we can see how the machine file is got from the regular expression expansion .machine[$p]. That means, in the case, for 
> example, the 10th k point calculation, that .machine[$p] is expanded by the shell to ".machine1" and for example for the 
> 12th k point to .machine1  .machine2.
> It is quite easy to test in the run folder:
> 
> $ ls .machine[10]
> .machine1
> $ ls .machine[12]
> .machine1  .machine2
> 
> This final result in a wrong machinefile for the calculation. I think the solution is to change .machine[$p] for .machine$p.
> 
> What do you think?
> 
> Thanks in advance for your help
> 
> Aurelio Rodríguez
> 
> 

-- 
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Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
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