[gmx-users] Build on OSX with 4.6beta1

Szilárd Páll szilard.pall at cbr.su.se
Mon Dec 3 16:10:11 CET 2012


I think this happens either because you have cmake 2.8.10 and the
host-compiler gets double-set or because something gets messed up when you
use clang/clang++ with gcc as the CUDA host-compiler. Could you provide the
exact error output you are getting as well as cmake invocation? As I don't
have access to such a machine myself, I'll need some help with figuring out
what exactly is causing the trouble.

Btw, the CUDA Mac OS X user guide states that you need to use "The gcc
compiler and toolchain installed using Xcode" (

Note that on Intel CPUs, when running on a single node, you'll get much
better performance (up to +30%!) if you use only OpenMP-based
parallelization - which is the default with up to 16 threads (on Intel).


On Fri, Nov 30, 2012 at 11:01 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)
> 2. is there any way to have openmp parallelisation on osx?
> Best,
> Carlo
> --
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