[gmx-users] Build on OSX with 4.6beta1

[Carlo Camilloni]

Dear All,

I have successfully compiled the beta1 of gromacs 4.6 on my macbook pro with mountain lion.
I used the latest cuda and the clang/clang++ compilers in order to have access to the AVX instructions.
mdrun works with great performances!! great job!

two things:

1. the compilation was easy but not straightforward:
cmake ../ -DGMX_GPU=ON -DCMAKE_INSTALL_PREFIX=/Users/carlo/Codes/gromacs-4.6/build-gpu -DCMAKE_CXX_COMPILER=/usr/bin/clang++ -DCMAKE_C_COMPILER=/usr/bin/clang -DCUDA_NVCC_HOST_COMPILER=/usr/bin/gcc -DCUDA_PROPAGATE_HOST_FLAGS=OFF

and then I had to manually edit 
src/gmxlib/CMakeFiles/gmx.dir/link.txt

and change clang to clang++
(I noted that in many other places it was correctly set, and without this change I got an error on some c++ related stuff)

2. is there any way to have openmp parallelisation on osx?

Best,
Carlo