[gmx-users] gromacs installation in mac osx 10.8

Mark Abraham mark.j.abraham at gmail.com
Mon Aug 19 17:46:29 CEST 2013

This is a known issue (e.g. http://bugzilla.gromacs.org/issues/1021).
I have literally no idea if CUDA is even available for this hardware.
You do have the option of cmake -DGMX_CPU_ACCELERATION=SSE4.1, which
might be imperceptibly slower than AVX given the use of a GPU.

There are rumours of OpenMP support in LLVM (the base for clang) in
the next month or two, but don't hold your breath for it to percolate
through the various release cycles.


On Mon, Aug 19, 2013 at 5:26 PM, Sudip Roy <s.roy at ncl.res.in> wrote:
> Dear All,
>     I am trying to install Gromacs 4.6.3 in my Macbook pro retina with 10.8.
> It has a GPU (NVIDIA GeForce GT 650M 1024 MB).
>  I got really hopeful to use the GPU and the i7 (threaded 8 cores) for calculations.
> But I am finding it difficult to install Gromacs
> .
> Mac osx 10.8 comes with clang compiler (Xcode 4.xx), which has no support for OpenMP.
> GNU compiler 4.6, 4.7, 4.8 is not supporting AVX, getting  error
>  CMake Error at CMakeLists.txt:833 (message):
>   Cannot compile AVX intrinsics.  Consider switching compiler
> In the instruction it is given that  for Mac, Intel compiler is the best for performance.
> Intel compiler has no non-commercial Mac version.
> To use Intel compiler I have to pay.
> Now the question, is there any work around for this, can I install 4.6 in my mac os with GPU and OpenMP?
> Is anyone tested the Intel compiler in mac osx 10.8 with GPU on.
> Thank you.
> Regards
> Sudip
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