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

[Jones de Andrade]

Hi.

Yes, but that is the "gcc solution". No prblem with those, except for giving
away the "challenge" to make it work with intel compilers.

Basically: I couldn't find a way much better. The way I trid in the time I
tried, included compilation of the loops and only the loops using gcc to
make the assembly works...  :P

Sad, the computer won that on me...  :P

Wish you have better luck!  :)

Jones

On 9/13/07, Erik Lindahl <lindahl at cbr.su.se> wrote:
>
> 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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