[gmx-users] A question on GROMACS installation on MAC (G4,OS X 10.3.2)

David spoel at xray.bmc.uu.se
Fri Jan 9 07:43:00 CET 2004

On Fri, 2004-01-09 at 04:36, Hwankyu Lee wrote:
> Dear, gmx-users,
> I'm trying to install gromacs into mac (G4, OS X 10.3.2), but I  got a 
> lot of problems..
> After I set up X-code, fink, and X11 in mac, and then I tried to 
> install Gromacs.
> I searched for some answers through gromacs homepages, but I'm still 
> confused about that.
> 1) One mentioned that X-darwin must be installed before we start to 
> install...I'm just using terminal after installing X-code,fink, and 
> X11....Do I really need to set up X-darwin and then install in 
> X-darwin??   I  thought  X-darwin and X11 are almost same...
When you install OS X you can select somewhere to install X11, that will
be fine. You may however need additional development stuff, compilers
and header files/libraries fro X. I don't know whether that is standard
as well.

> 2) One mentioned malloc.h file...but, I couldn't find the file in my 
> computer...Is that file necessary?   If so, how can I solve this 
> problem??
Don't know. That might relate to older Mac OS X.

> 3) I installed fftw-2.1.3.  When I installed gromacs, it was shown that 
> "configure: error: Cannot find any single precision sfftw.h or 
> fftw.h"......In the gromacs homepage, some people said we may have to 
> install "fma" fftw to install in MAC...Also, some people said we need 
> to use fftw-2.1.5...At this moment, www.fftw.org doesn't work....I 
> wonder which one I have to  choose....and also, if I choose the one, 
> I'll not have any problem to install gromacs ???
ou have to give the option -enable-float to configure when buildin fftw.
Any fftw 2.1.x is fine as far as gromacs is concerned, but not 3.0.

> 4) And then, I did "make", I got several errors...I might have basic 
> problems....I would like to get some advice about this 
> situations...Could you give me any advice for that??
First fix the fftw installation, the reconfigure gromacs.

> best,
> Hwankyu.
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David van der Spoel, PhD, Assist. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://xray.bmc.uu.se/~spoel

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