[gmx-users] installation and fftw
myunggi at gmail.com
Thu Sep 4 18:03:41 CEST 2008
Thank you for your answer, but I can't really get you.
I am using gromacs 3.3.3. on CentOS with AMD64 clusters with infiniband
I have both INTEL and GNU copilers (gcc4.1.2 and gcc3.4) and openmpi (intel
You are saying I don't have install fftw by myself, aren't you?
Then how can I compile? What is the best option for the performance?
I did the followings.
./configure --prefix=$HOME/gromacs/ --with-fft=fftw2
./configure --enable-mpi --disable-nice $HOME/gromacs/ --with-fft=fftw2
Is this wrong?
Can I compile it with intel compiler?
I'm sorry. I have so many questions.
Please let me know how to compile it.
On Thu, Sep 4, 2008 at 11:40 AM, Roland Schulz <roland at utk.edu> wrote:
> Gromacs has it's own parallel FFT which only uses FFTW for the local FFT.
> Thus a non-MPI FFTW is fine. and FFTW 3 is faster than 2.
> On Thu, Sep 4, 2008 at 8:53 AM, Myunggi Yi <myunggi at gmail.com> wrote:
>> Dear gmx users,
>> fftw3 seems doesn't support MPI.
>> Why is the gromacs configuration default fftw3 not fftw2?
>> Which version should I use for parallel computing?
>> Thank you.
>> Best wishes,
>> Myunggi Yi
>> KLB 419
>> Institute of Molecular Biophysics
>> Florida State University
>> Tallahassee, FL 32306
>> Office: (850) 645-1334
>> http://www.scs.fsu.edu/~myunggi <http://www.scs.fsu.edu/%7Emyunggi>
>> myunggi at gmail.com
>> gmx-users mailing list gmx-users at gromacs.org
>> Please search the archive at http://www.gromacs.org/search before
>> Please don't post (un)subscribe requests to the list. Use the
>> www interface or send it to gmx-users-request at gromacs.org.
>> Can't post? Read http://www.gromacs.org/mailing_lists/users.php
> ORNL/UT Center for Molecular Biophysics cmb.ornl.gov
> gmx-users mailing list gmx-users at gromacs.org
> Please search the archive at http://www.gromacs.org/search before posting!
> Please don't post (un)subscribe requests to the list. Use the
> www interface or send it to gmx-users-request at gromacs.org.
> Can't post? Read http://www.gromacs.org/mailing_lists/users.php
Institute of Molecular Biophysics
Florida State University
Tallahassee, FL 32306
Office: (850) 645-1334
myunggi at gmail.com
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the gromacs.org_gmx-users