[gmx-users] FW: Problem installing Gromacs: What next?

[Justin A. Lemkul]

Suhaila Haji Mohd Hussin wrote:
> OK. I downloaded Gromacs 4.5.5. Unpacked it then type
> 
> ./configure
> 
> configure: error: Cannot find fftw3f library
> 
> But I already install fftw3 properly.
> 
> What is happening?
> 

The commands below will install double-precision fftw, but Gromacs is single 
precision by default.  The precisions must match.  The proper commands for fftw 
in this case (as noted on 
http://www.gromacs.org/Documentation/Installation_Instructions#Details_for_building_the_FFTW_prerequisite) 
  would be:

./configure --enable-float
make
make install

-Justin

> Cheers,
> Suhaila.
> 
> From: bell_beauty12 at hotmail.com
> To: gmx-users at gromacs.org
> Subject: Problem installing Gromacs: What next?
> Date: Mon, 19 Mar 2012 05:53:20 +1200
> 
> Hello.
> 
> I already installed fftw3. After unpacking it, I install via the following:
> 
> ./configure
>      make
>      make install
> 
> 
> But after that the instructions are not clear to me. Like, it's not 
> telling where do I download Gromacs tar?
> Or do I need to type some command from fftw so that Gromacs should 
> automatically built?
> 
> I'm so confused. The instructions for beginners are very vague & 
> frustrating.
> 
> Please help,
> Suhaila.
> 
> 

-- 
========================================

Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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