[gmx-users] QM / MM assistance

[Johnny Lu]

The log file may tell a bit more.
Sometimes it says a library is missing or many other possible reasons.

On Sun, Sep 14, 2014 at 6:27 AM, Eric Smoll <ericsmoll at gmail.com> wrote:

> Hello Gromacs users,
>
> As far as I understand, the most up-to-date reference for compiling gromacs
> for QM/MM calculations is shown here:
>
> http://wwwuser.gwdg.de/~ggroenh/qmmm.html
>
> I am trying to follow the MOPAC instructions with Gromacs 4.6.7.
>
> When I try to use the provided precompiled library, I get the following
> error:
>
> QMMM/mopac/lib/libmopac.a: could not read symbols: File in wrong format
>
> When I go to build the library myself (as suggested in the link above) I am
> unable to find and remove the file mopac.f. It does not exist. Does anyone
> know how to proceed?
>
>
>
>
> Also, I am also getting this error from cmake:
>
> -- Check for working C compiler:
> /opt/apps/intel/13/composer_xe_2013_sp1.1.106/bin/intel64/icc -- broken
> CMake Error at
> /opt/apps/cmake/2.8.9/share/cmake-2.8/Modules/CMakeTestCCompiler.cmake:52
> (MESSAGE):
>   The C compiler
>   "/opt/apps/intel/13/composer_xe_2013_sp1.1.106/bin/intel64/icc" is not
> able
>   to compile a simple test program.
>
> However, I have the compiler available and it runs. I pass it to cmake as
> suggested.
>
> -DCMAKE_CXX_COMPILER=icpc
> -DCMAKE_C_COMPILER=icc
>
> What am I doing wrong? Could I ask for some assistance?
>
> -Eric
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