[gmx-users] Build on OSX with 4.6beta1

Roland Schulz roland at utk.edu
Fri Nov 30 13:18:32 CET 2012

On Fri, Nov 30, 2012 at 5:01 AM, Carlo Camilloni
<carlo.camilloni at gmail.com>wrote:

> 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
> 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)

If you have git, does the version you get from:
git init gromacs.dev && cd gromacs.dev && git fetch
https://gerrit.gromacs.org/gromacs refs/changes/54/1854/1 && git checkout

fix this issue?

> 2. is there any way to have openmp parallelisation on osx?
As far as I know you have two options:
- You can get the none free Intel ICC.
- You can use gcc (ideally 4.7). I have tried only the one from MacPorts.
But the version from MacPorts uses an assembler which doesn't support AVX.
You need to work around that as described here:
more details see


> Best,
> Carlo
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