[CP2K:3083] Compile with gfortran parallel

Urban Borštnik urban.b... at gmail.com
Fri Feb 4 13:27:45 UTC 2011


On Fri, 2011-02-04 at 04:53 -0800, Marce wrote:
> [...]
> LIBS    = -L/usr/lib64/libblas.a \
>           -L/usr/lib64/liblapack.a \
>           -L/usr/lib64/libmpiblacs.a \
>           -L/usr/lib64/libmpiblacsCinit.a \
>           -L/usr/lib64/libmpiblacsF77init.a \
>           -L/usr/lib64/libscalapack.a \
>           -L/usr/lib64/libfftw3.a
> [...]
> I can see that there are some problem with undefined_references.. Do
> you know how I can solve this? Is there any special configuration? Has
> anybody compiled CP2K with this configuration?

Assuming the libraries are correctly compiled, I see at least two issues
     1. The -L arguments specify directories in which libraries are
        found and not the libraries themselves, and
     2. the libraries should be linked from "top to bottom", so
        scalapack should come before lapack/blacs, which should come
        before blas.
Please have a look at some of the other ".popt" files in the arch
subdirectory for examples on how to specify libraries.

Best regards,

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