[gmx-users] How to install gromacs 4.5.1

[lina]

cd /usr/lib

(or locate libfftw3.so.3.2.4)

you may notice the /usr/lib/libfftw3.so.3.2.4

make a link,
sudo ln -sf /usr/lib/libfftw3.so.3.2.4 /usr/lib/libfftw3.so.3

then shall be no problem.


On Thu, Aug 11, 2011 at 10:50 PM, Mark Abraham <Mark.Abraham at anu.edu.au> wrote:
> 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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-- 
Best Regards,

lina