[gmx-users] QM / MM assistance

[Eric Smoll]

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