[gmx-users] gromacs installation in mac osx 10.8

Sudip Roy s.roy at ncl.res.in
Mon Aug 19 17:26:24 CEST 2013

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.





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