[gmx-users] Re: gromacs-4.6.tar.gz installation question

[Christoph Junghans]

> Date: Mon, 04 Feb 2013 15:32:17 -0500
> From: Justin Lemkul <jalemkul at vt.edu>
> Subject: Re: [gmx-users] gromacs-4.6.tar.gz installation question
> To: Discussion list for GROMACS users <gmx-users at gromacs.org>
> Message-ID: <51101AD1.3000300 at vt.edu>
> Content-Type: text/plain; charset=ISO-8859-1; format=flowed
>
>
>
> On 2/4/13 3:30 PM, jeela keel wrote:
>> *Dear All,
>>
>> I am trying to install gromacs, I dowloaded
>> **gromacs-4.6.tar.gz<ftp://ftp.gromacs.org/pub/gromacs/gromacs-4.6.tar.gz>and
>> following the instruction in the following website
>> http://www.gromacs.org/Documentation/Installation_Instructions#4._Doing_a_build_of_GROMACS
>>
>> I read the instraction but I am still kind of confused. Do I need to
>> download both FFTW and CMake or just choose one of them for the gromacs
>> installation?
>
> Both.  FFTW is used for Fourier transforms.  CMake is the compiler that builds
> the software.
>
>> Also can I use FTTW
>> **fftw-2.1.5.tar.gz<ftp://ftp.fftw.org/pub/fftw/fftw-2.1.5.tar.gz>instead
>> of
>> **fftw-3.3.3.tar.gz <ftp://ftp.fftw.org/pub/fftw/fftw-3.3.3.tar.gz> becuase
>> I also want to download Lammps in my computer that can only use fftw 2.1.5
>>
>
> We always advise using the newest version.  There is no problem at all in
> maintaining different versions in different locations.
In Gromacs-4.6 we have dropped support for fftw-2, which is legacy for
nearly 13 years now, so you will need to install fftw-3 and btw.
lammps supports fftw3 since Aug 2011.

An alternative is to use gromacs build-in fftw (GMX_BUILD_OWN_FFTW=ON).

Christoph
>
> -Justin
>
> --
> ========================================
>
> Justin A. Lemkul, Ph.D.
> Research Scientist
> Department of Biochemistry
> Virginia Tech
> Blacksburg, VA
> jalemkul[at]vt.edu | (540) 231-9080
> http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
>
> ========================================
>
>

--
Christoph Junghans
Web: http://www.compphys.de