[gmx-users] QM / MM assistance

[Johnny Lu]

...

I just have a similar problem at this moment. It seems that
CMakeFiles/CMakeError.log has some clues.

Usually I save the output of cmake too.

On Sun, Sep 14, 2014 at 9:03 AM, Johnny Lu <johnny.lu128 at gmail.com> wrote:

> 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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>
>