[gmx-users] Build on OSX with 4.6beta1

[Albert]

the most efficient way is just give up a  macOS and switch to a more 
reasonable OS like Linux. macOS is definitely a pain in the neck , and 
it is completely nightmare to use it for computational work.



On 12/03/2012 04:10 PM, Szilárd Páll wrote:
> 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
>> >-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
>> >