[gmx-users] installing on macbook

[Nizar Masbukhin]

Hi Suraya. I have succesfully installed Gromacs 4.5, 4.6, and 5.0 on my
macbook pro running OS X Mavericks, even with CUDA support.
I am not using apple compiler because apple compiler in Mavericks (clang
3.4) doesn't support OpenMP, that will cause many errors when compiling
gromacs (my experience) so that i use gcc 4.7 compiler instead. Here my
step to install Gromacs on My MacbookPro mid 2009.

FIRST:
-Install GCC/G++ 4.7. Its very easy to install gcc/g++ 4.7 via MacPorts (
www.macports.org) because it is almost automatic as all dependencies will
be installed.
SECOND:
-Download Gromacs 5.0/5.0.01/5.0.2
-Extract the downloaded file
-open the downloaded folder in terminal. If you don't familiar how to open
folder in terminal, then just right click -> service --> new terminal at
folder (if this options doesn't exists, do the following steps : system
preferences --> keyboard --> shortcut --> service --> new folder at
terminal)
- just type: *cmake .. -DCMAKE_C_COMPILER=/opt/local/bin/gcc
-DCMAKE_CXX_COMPILER=/opt/local/bin/g++ -DGMX_GPU=ON
-DCUDA_TOOLKIT_ROOT_DIR=/usr/local/cuda -DGMX_BUILD_OWN_FFTW=ON *then press
return/enter.
- everything should be set up, and the fftw is also automatically
downloaded and compiled.
- then type *make -j 2 *(if your macbook has 2 cores)
-  then * make install*
- run *make check *if you compile 5.0.2
- then type *export PATH=$PATH:/usr/local/gromacs/bin/* every time you want
to start gromacs

that's it. good luck



On Fri, Oct 24, 2014 at 6:03 PM, Justin Lemkul <jalemkul at vt.edu> wrote:

>
>
> On 10/24/14 6:32 AM, Suraya Abdul Sani wrote:
>
>> hi.. i have problem in installing gromacs in my macbook pro ( personal pc)
>> .. can anyone help me with this??
>>
>>
> Not unless you tell us exactly what you're doing - exact cmake command,
> exact error messages, etc.
>
> In general, follow http://www.gromacs.org/Documentation/Installation_
> Instructions
>
> -Justin
>
> --
> ==================================================
>
> Justin A. Lemkul, Ph.D.
> Ruth L. Kirschstein NRSA Postdoctoral Fellow
>
> Department of Pharmaceutical Sciences
> School of Pharmacy
> Health Sciences Facility II, Room 629
> University of Maryland, Baltimore
> 20 Penn St.
> Baltimore, MD 21201
>
> jalemkul at outerbanks.umaryland.edu | (410) 706-7441
> http://mackerell.umaryland.edu/~jalemkul
>
> ==================================================
>
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-- 
Thanks
My Best Regards, Nizar
Medical Faculty of Brawijaya University