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 <[EMAIL PROTECTED]> 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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