> Current settings:
> O Compiler options: -O -FR -mp -w
> L Linker Flags: -L../SRC_lib -Vaxlib
> P Preprocessor flags '-DParallel'
> R R_LIB (LAPACK+BLAS): -llapack_lapw -lblas_lapw
>
> --> I found
> this does not work. Some of errors are
You may have to specify these libraries twice:
-llapack_lapw -lblas_lapw -llapack_lapw -lblas_lapw
in addition you may have to add xerbla.o, which can be created in
SRC_lib from xerbla.f (ifc -c xerbla.f -mp -w)
> R R_LIB (LAPACK+BLAS): -llapack_lapw -lf77blas -latlas -lguide
> -lpthread
>
> Then, both compilation and actual run are fine. Here I use lapw's
> lapack and atlas' blas and others. Here are my questions.
>
> (Q.a) Are these setting completely right without any caveat?
Yes.
> (Q.b) Is it true that in principle, I could get rid of -L../SRC_lib
> and -llapack_lapw, instead simply add -llapack? (But as I mentioned
> previously, when I do that, the codes do not run properly).
Then you have some incompatibilities in llapack?
>
> (Q.c) Once I use -llapack_lapw, is that true that I lose some
> optimization (lapack) associated with atlas? I remember that Peter
> said something before like lapack's optimization is not a big deal?
Cpu time does NOT go into lapack, this is just a driver, which calls BLAS.
So optimization is not crucial.
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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