[CP2K-user] Error: CP2K and libint were compiled with different LIBINT_MAX_AM.

[Travis]

If you changed,

            ./configure --prefix=${pkg_install_dir} \
                        --libdir="${pkg_install_dir}/lib" \
                        --with-libint-max-am=5 \
                        --with-libderiv-max-am1=4 \
                        --with-cc="$CC $CFLAGS" \
                        --with-cc-optflags="$CFLAGS" \
                        --with-cxx-optflags="$CXXFLAGS" \
                        > configure.log 2>&1

to match the angular momentum values in the export command at the end of 
/PATH/TO/CP2K/tools/toolchain/scripts/install_libint.sh,

export CP_DFLAGS="\${CP_DFLAGS} -D__LIBINT -D__LIBINT_MAX_AM=6 
-D__LIBDERIV_MAX_AM1=5"

you'll need to change it back. You pass +1 of the AM values used to compile 
libint to CP2K. These values are supposed to be different.


On Wednesday, November 14, 2018 at 7:54:23 AM UTC-5, Golokesh Santra wrote:

> Hello,
>  I was trying to run 
> cp2k-6.1/tests/QS/regtest-libxc/H2O-hybrid-b3lyp_libxc.inp. Which uses 
> hybrid functional. 
>
> But I am getting the following error:
>
> CP2K and libint were compiled with different LIBINT_MAX_AM.   
>
>  To check the source of error I checked /cp2k-6.1/tools/toolchain/scripts/
> install_libint.sh
>
> and /cp2k-6.1/arch/*.psmp .
>
> in both the places I have the same value of LIBINT_MAX_AM.
>
> What could be the possible solution of this problem.
>
> Can any one help?
>
> Thank you.
>
> With regards,
> Golokeh Santra
>
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