[gmx-users] resolved pdm2gmx
mark.abraham at anu.edu.au
Tue Oct 5 09:05:17 CEST 2010
----- Original Message -----
From: ahmet yıldırım <ahmedo047 at gmail.com>
Date: Tuesday, October 5, 2010 17:41
Subject: Re: [gmx-users] resolved pdm2gmx
To: Discussion list for GROMACS users <gmx-users at gromacs.org>
> Dear Dr. Abraham,
> I have been trying to install gromacs-4.5.1 for a week but I could not it. I review the installation instructions step by step, but I failed again.
> 1. I installed fftw-3.2.2 as following
> > ab at ab-desktop:~/Masaüstü/ cd fftw-3.2.2
> ab at ab-desktop:~/Masaüstü/fftw-3.2.2
> ab at ab-desktop:~/Masaüstü/fftw-3.2.2 ./configure --enable-threads --enable-float
> ab at ab-desktop:~/Masaüstü/fftw-3.2.2 make
> ab at ab-desktop:~/Masaüstü/fftw-3.2.2 make install
> In this way, Gromacs-4.5.1 installed /usr/local/gromacs directory-(I have root permissions to write there)
> 2. I installed gromacs-4.5.1 as folowing > ab at ab-desktop:~/Masaüstü/gromacs-4.5.1 ./configure
> ab at ab-desktop:~/Masaüstü/gromacs-4.5.1 make
> ab at ab-desktop:~/Masaüstü/gromacs-4.5.1 sudo make install
> In this way, FFTW-3.2.2 installed /usr/local/include and /usr/local/bin directories--(I have root permissions to write there)
> You said:
> This set of instructions will not use the above FFTW in GROMACS. The configure command is inappropriate. Please see the installation guide for the proper approach.
> Can you tell me my mistake?
You need (at least) "configure --with-fft=fftw3" and a suitably configured environment. See http://www.gromacs.org/index.php?title=Download_%26_Installation/Installation_Instructions
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