[gmx-users] How to install gromacs 4.5.1

[Mark Abraham]

On 12/08/2011 12:38 AM, afsaneh maleki wrote:
> Hi,
>
>
> My characteristics computer:
>
> Root at ...fftw-3.2.2]# uname -a
>
> Linux localhost.localdomain 2.6.31.5-127.fc12.i686.PAE #1 SMP Sat Nov 
> 7 21:25:57 EST 2009 i686 i686 i386 GNU/Linux
>
> To install FFTW version 3.2.2.
>
> I used the following commands:
>
> Root at ...fftw-3.2.2]#./configure --enable-threads --enable-float 
> --enable-shared
>
> Root at ...fftw-3.2.2]#make
>
> Root at ...fftw-3.2.2]#make install
>
> After using "make" and "make install", it get me the following text at 
> end:
>
> make[3]: Leaving directory `/home/afsaneh/m/fftw-3.2.2/tools'
>
> make[2]: Leaving directory `/home/afsaneh/m/fftw-3.2.2/tools'
>
> Making all in m4
>
> make[2]: Entering directory `/home/afsaneh/m/fftw-3.2.2/m4'
>
> make[2]: Nothing to be done for `all'.
>
> make[2]: Leaving directory `/home/afsaneh/m/fftw-3.2.2/m4'
>
> make[1]: Leaving directory `/home/afsaneh/m/fftw-3.2.2'
>
> ..........................
>
> To install gromacs version 4.5.1
>
> root at localhost gromacs-4.5.1]#./configure
>

You aren't configuring to use fftw3. You should probably use the same 
--enable-shared setting for both FFTW and GROMACS.

> * On most platforms you can save 10X space with dynamic libraries, 
> although
>
> the binaries might be less portable. Why not try --enable-shared ?
>
> [root at localhost gromacs-4.5.1]#make
>
> [root at localhost gromacs-4.5.1]#make install
>
> [root at localhost gromacs-4.5.1]# make links
>
> cd /usr/local/gromacs/bin && programs=`ls` && cd /usr/local/bin && \
>
> for i in $programs; do \
>
> (test ! -f $i && ln -s /usr/local/gromacs/bin/$i . ; exit 0); \
>
> done
>
> when i used each command with" --h" or "--help" I obtain the followinf 
> error:
>
> [afsaneh at localhost ~]$ g_analyze -h
>
> g_analyze: error while loading shared libraries: libfftw3f.so.3: 
> cannot open shared object file: No such file or directory
>

Sounds like somehow the make environment could find the FFTW libraries, 
but the execution environment could not. Do heed the advice here 
http://www.gromacs.org/Downloads/Installation_Instructions#Getting_access_to_GROMACS_after_installation 
(and the rest of the instructions, too)

Mark

> [afsaneh at localhost ~]$ editconf -h
>
> editconf: error while loading shared libraries: libfftw3f.so.3: cannot 
> open shared object file: No such file or directory
>
> How to solve this problem?
>
> Best wishes,
>
> Afsaneh
>
>
>

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