Hi.<br><br>Yes, but that is the "gcc solution". No prblem with those, except for giving away the "challenge" to make it work with intel compilers.<br><br>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
<br><br>Sad, the computer won that on me... :P<br><br>Wish you have better luck! :)<br><br>Jones<br><br><div><span class="gmail_quote">On 9/13/07, <b class="gmail_sendername">Erik Lindahl</b> <<a href="mailto:lindahl@cbr.su.se">
lindahl@cbr.su.se</a>> wrote:</span><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;"><div style="">
Hi,<div><br></div><div>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.</div><div><br></div><div>Cheers,
</div><span class="sg"><div><br></div><div>Erik</div></span><div><span class="e" id="q_114ffc662edc07d7_2"><div><br></div><div><br><div><div>On Sep 13, 2007, at 8:44 AM, Diego Enry wrote:</div><br><blockquote type="cite">
This works for me:<br><br>% vim /etc/ld.conf<br><br>/opt/intel/mkl/8.0/lib/em64t/ <<<= only if you have installed MKL<br>/opt/intel/fce/9.0/lib/<br>/opt/intel/cce/9.0/lib/<br><br>then run <br>% ldconfig
<br> <br><br>If you wish, you may also add the 32bit libs:<br>/opt/intel/mkl/8.0/lib/32/ <<<= only if you have installed MKL<br> /opt/intel/fc/9.0/lib/ <br> /opt/intel/cc/9.0/lib/<br> <br><br><br><div><span class="gmail_quote">
On 9/13/07, <b class="gmail_sendername">liu xin</b> <<a href="mailto:zgxjlx@gmail.com" target="_blank" onclick="return top.js.OpenExtLink(window,event,this)">zgxjlx@gmail.com</a>> wrote:</span><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
Dear GMX-users:<br><br>I've searched the list but couldnt find something usful for me, and this is how I did it so far :<br><br>source /opt/intel/fce/version/bin/ifortvars.sh<br>export F77=ifort<br>export CPPFLAGS=-I/home/xin/programs/fftw312/include
<br>export LDFLAGS=-L/home/dong/programs/fftw312/lib<br>configure --prefix=/home/xin/programs/gromacs331 --enable-fortran --enable-mpi<br>make mdrun<br>make install-mdrun<br><br>after the installation, I tried to do the mdrun:
<br>mpirun -np 2 /home/xin/programs/gromacs331/mdrun -s ...<br>and then I got the following error message:<br>error while loading shared libraries: libsvml.so: cannot open shared object file: No such file or directory<br>
<br>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<br>Is there something wrong with my steps? or shoould I add some FFLAGS? <br>I am not very familiar with fortran and Linux, any suggestions will be appreciated!
<br><span><br>Xin Liu<br> </span><br>_______________________________________________<br>gmx-users mailing list <a href="mailto:gmx-users@gromacs.org" target="_blank" onclick="return top.js.OpenExtLink(window,event,this)">
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<br>www interface or send it to <a href="mailto:gmx-users-request@gromacs.org" target="_blank" onclick="return top.js.OpenExtLink(window,event,this)"> gmx-users-request@gromacs.org</a>.<br>Can't post? Read <a href="http://www.gromacs.org/mailing_lists/users.php" target="_blank" onclick="return top.js.OpenExtLink(window,event,this)">
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