[gmx-users] Build on OSX with 4.6beta1

Justin Lemkul jalemkul at vt.edu
Mon Dec 3 16:40:32 CET 2012

On 12/3/12 10:24 AM, Albert wrote:
> 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.

I think every OS has something to complain about, though Linux seems to be the 
most friendly.  Yes, Mac has its quirks and annoyances (as does Windows, which 
is becoming more and more common in the scientific realm), but I would disagree 
that it's a complete nightmare.  I've used a Mac for everything since 2005 and 
have always found a workaround for any issue.  I think the main problem here is 
an increasingly complex build system that has to take into account breathtaking 
complexity in terms of hardware, OS, compilers, etc and it just needs a bit of 


> 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
>>> >
>>> >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
>>> >


Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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