Gromacs, Git, and README

Unfortunately on Titan we have to cross compile everything because our build systems are not the same as the compute nodes -- any tests have to be done manually through our queue system. If you are building gromacs for a cluster, then I would absolutely recommend running the tests.

If you send us a pull request with the tests included, I'll be happy to try to merge it


On 22/08/2014, at 02:12, Kenneth Hoste <notifications@github.com> wrote:

> In gromacs_formula.rb:
> 
> > +    Dir.chdir("build")
> > +
> > +    cmake_options = {
> > +      "GMX_BUILD_OWN_FFTW"=>"ON",
> > +      "GMX_GPU"=>"ON",
> > +      "GMX_MPI"=>"ON",
> > +      "CUDA_TOOLKIT_ROOT_DIR"=>"$CRAY_CUDATOOLKIT_DIR",
> > +      "BUILD_SHARED_LIBS"=>"OFF",
> > +      "GMX_PREFER_STATIC_LIBS"=>"ON",
> > +      "CMAKE_INSTALL_PREFIX" => prefix,
> > +      "CMAKE_C_COMPILER" => "cc",
> > +      "CUDA_NVCC_HOST_COMPILER" => "g++"
> > +    } 
> > +    options_string = cmake_options.each_pair.collect{|k,v| "-D#{k}=#{v}"}.join(' ')
> > +    system "CC=cc CXX=CC CMAKE_C_COMPILER=cc cmake #{options_string} .."
> > +    system "make"
> Are you purposely skipping the included test suite? Because I have noticed that it can reveal broken builds quite often.
> 
> See https://github.com/hpcugent/easybuild-easyblocks/blob/master/easybuild/easyblocks/g/gromacs.py#L120
> 
> —
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