[Wien] Bug (for me anyway) with all parallel Makefile.orig

[Gavin Abo]

Did you notice in the siteconfig script of WIEN2k 18.1 how RP now only 
seems to be coded to work for gfortran.  For example lines 1334-1342:

if ($FC == "gfortran") then
     echo ""
     echo "   Since you use gfortran you might need to specify 
additional libraries."
     echo "   You have to make sure that all necessary libraries are 
present (e.g. MPI, ...)"
     echo "   and can be found by the linker (specify, if necessary, 
-L/Path_to_library )\!"
     echo ""
     echo "     RP  Parallel-Libs for gfortran:  $RP_LIBS"
     echo ""
endif

If you remove the surrounding if statement, it should be able to give 
the feature through "O Compiling Options (Compiler/Linker, Libraries)" 
-> "PO Parallel options".  However, you may have to edit other related 
RP_LIBS if statement lines in siteconfig to get it to write to 
WIEN2k_OPTIONS and the multiple Makefile.

On 7/11/2018 9:41 PM, Laurence Marks wrote:
> Two parts:
> a) All the framework Makefile.orig files include either
>   RP_LIBS = ... $(R_LIBS) ...
> or
>   RP_LIBS = ..._R_LIBS_ ...
>
> Because of this the options for multithreading mkl get used for mpi 
> versions. In a very simple case (bulk MgO) this made my lapw1_mpi 
> about 3 times slower!
>
> b) Connected to the above, the writes at line 1759 do not output 
> RP_LIBS, although they are read at line 172.
>
> N.B., I did not see where to set/change RP_LIBS, I did it by hand.
>
> -- 
> 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>
> Partner of the CFW 100% program for gender equity, 
> www.cfw.org/100-percent <http://www.cfw.org/100-percent>
> Co-Editor, Acta Cryst A

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