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I compiled both gromacs 4.5.1 and fftw 3.2.2 using icc.<br>
I used the following command line for configure<br>
fftw:<br>
./configure --prefix=/apps/fftw/3.2.2/intel/ --enable-single CC=icc
F77=ifort<br>
gromacs-4.5.1<br>
./configure --prefix=/apps/gromacs/4.5.1/icc --with-gsl CC=icc
F77=ifort CPPFLAGS=-I/apps/fftw/3.2.2/intel/include
-I/apps/gsl/1.9/icc/include LDFLAGS=-L/apps/fftw/3.2.2/intel/lib
-L/apps/gsl/1.9/icc/lib -L/usr/lib -ldl<br>
<br>
<br>
PS. The flags -L/usr/lib and -ldl are required to enable VMD support
since the installer is unable to link dl library. Obviously paths are
relative to my system<br>
On 13/10/2010 10:20, fancy2012 wrote:
<blockquote
cite="mid:39dfd9d8.6fde.12ba4ad7ddc.Coremail.fancy2012@yeah.net"
type="cite">
<div>Dear GMX users,</div>
<div>Yesterday I sent the following two mails to this archive, and
now my problems have been solved.</div>
<div>
<div><font color="#800080">Dear GMX users,</font></div>
<div><font color="#800080">I did some MD in parallel using
gromacs-4.5.1, but it failed to work! But it worked successfully when
didn't use parallel version! It showed like this: Will use 12
particle-particle and 4 PME only nodes<br>
I searched the archive, and I found that someone also have this problem
using gromacs-4.0.7. But I still don't find a effective way to solve
it. Could someone give me some suggestion? Thanks very much in advance!</font></div>
<div><font color="#800080">All the best,</font></div>
<div><font color="#800080">fancy</font></div>
<div> </div>
</div>
<div><font color="#800080">Dear GMX users,</font>
<div><font color="#800080">There is another question. Is there some
problems of gromacs-4.5.1 when compiling it using icc, while compiling
fftw-3.2.2 using gcc? Or it is just OK?</font></div>
<div><font color="#800080">Thanks very much!</font></div>
<div><font color="#800080">All the best,</font></div>
<div><font color="#800080">fancy</font></div>
<div> </div>
<div>After I compiled gromacs-4.5.1 using icc, while compiling
fftw-3.1.3 using icc, the parallel version of gromacs could run
successfully. But I am strange that I can't compile fftw-3.2.2 using
icc, that's why I chose gcc yesterday! Maybe there is a bug, or
whatever!</div>
<div>Thanks very much!</div>
<div>All the best,</div>
<div>fancy</div>
<div> </div>
</div>
<br>
<br>
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