[gmx-users] How to Install GMX V3.3.1 with Intel fortran compiler?

[Erik Lindahl]

Hi,

Well, I have a much simpler solution - there is no reason whatsoever  
to use fortran on ia32 or x86-64 since Gromacs will always use the  
much faster SSE assembly loops.

Cheers,

Erik


On Sep 13, 2007, at 8:44 AM, Diego Enry wrote:

> This works for me:
>
> % vim /etc/ld.conf
>
> /opt/intel/mkl/8.0/lib/em64t/           <<<= only if you have  
> installed MKL
> /opt/intel/fce/9.0/lib/
> /opt/intel/cce/9.0/lib/
>
> then run
> % ldconfig
>
>
> If you wish, you may also add the 32bit libs:
> /opt/intel/mkl/8.0/lib/32/          <<<= only if you have installed  
> MKL
> /opt/intel/fc/9.0/lib/
> /opt/intel/cc/9.0/lib/
>
>
>
> On 9/13/07, liu xin <zgxjlx at gmail.com> wrote:
> Dear GMX-users:
>
> I've searched the list but couldnt find something usful for me, and  
> this is how I did it so far :
>
> source /opt/intel/fce/version/bin/ifortvars.sh
> export F77=ifort
> export CPPFLAGS=-I/home/xin/programs/fftw312/include
> export LDFLAGS=-L/home/dong/programs/fftw312/lib
> configure --prefix=/home/xin/programs/gromacs331 --enable-fortran -- 
> enable-mpi
> make mdrun
> make install-mdrun
>
> after the installation, I tried to do the mdrun:
> mpirun -np 2 /home/xin/programs/gromacs331/mdrun -s ...
> and then I got the following error message:
> error while loading shared libraries: libsvml.so: cannot open  
> shared object file: No such file or directory
>
> The OS of my pc is SUSE 9.3. And I found that the "missing" file,  
> libsvml.so, was in /opt/intel/fce/version/lib
> Is there something wrong with my steps? or shoould I add some FFLAGS?
> I am not very familiar with fortran and Linux, any suggestions will  
> be appreciated!
>
> Xin Liu
>
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>
> -- 
> Diego Enry B. Gomes
> Laboratório de Modelagem e Dinamica Molecular
> Universidade Federal do Rio de Janeiro - Brasil.
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