Thank's Diego,<br>I'm grateful to you. I have only one question. How can I configure mpi/lam for relaize the comunication between nodes?<br>I have created an hostsfile with my ip addresses.<br>Thank's a lot in advance.<br><br>Mario<br><br><b><i>Diego Enry <diego.enry@gmail.com></i></b> ha scritto:<blockquote class="replbq" style="border-left: 2px solid rgb(16, 16, 255); margin-left: 5px; padding-left: 5px;"> Since you didn't show us the problems you met.. try following this:<br><br>#1) Download essential packages<br>#1.1) mpich<br>wget http://www.mcs.anl.gov/research/projects/mpich2/downloads/tarballs/mpich2-1.0.6p1.tar.gz<br><br>#1.2) fftw<br>wget ftp://ftp.fftw.org/pub/fftw/fftw-3.1.2.tar.gz<br><br>#1.3) gromacs<br>wget ftp://ftp.gromacs.org/pub/gromacs/gromacs-3.3.2.tar.gz<br><br><br>#2) compile packages:<br><br>#2.1) mpich<br>tar xvfz mpich2-1.0.6p1.tar.gz<br>cd mpich2-1.0.6p1<br>make distclean<br>./configure --with-device=ch3:nemesis --enable-fast
--disable-cxx<br>--enable-error-checking=no CFLAGS=-O3 FFLAGS=-O3<br>make<br>make install<br>make distclean<br>cd ..<br><br>#2.2) fftw single<br>tar xvfz fftw-3.1.2.tar.gz<br>cd fftw-3.1.2<br>make distclean<br>./configure --enable-float --enable-sse --enable-threads<br>make<br>make install<br>make distclean<br>cd ..<br><br>#2.3) gromacs single<br>tar xvfz gromacs-3.3.2.tar.gz<br>cd gromacs-3.3.2<br>./configure --enable-mpi --program-suffix=_mpi --prefix=/usr/local/gromacs332<br>make<br>make install<br>make links<br>make distclean<br>cd ..<br><br>#2.4) fftw double<br>cd fftw-3.1.2<br>./configure --enable-sse2 --enable-threads<br>make<br>make install<br>make distclean<br>cd ..<br><br>#2.2) gromacs double<br>cd gromacs-3.3.2<br>./configure --enable-mpi --program-suffix=_mpi_d<br>--prefix=/usr/local/gromacs332 --enable-double<br>make<br>make install<br>make links<br>make distclean<br>cd ..<br><br><br><br>On Mon, Mar 3, 2008 at 3:09 PM, mario ciappy <mariociap@yahoo.it>
wrote:<br>> Dear all,<br>> I'm tried to configure gromacs in parallel but I have meet some problems.<br>> I don't understand if the problems are relative to mpi or gromacs<br>> configuration. For this reason I'd be grateful if you explained a detailed<br>> installation procedure of all that require to run gromacs in parallel,<br>> started by mpi/lam configuration. I now that is an hard and demanding<br>> request, but it is a big help for me because you are only resource.<br>><br>> Thank's in advance<br>><br>> Mario<br>><br>><br>> ________________________________<br>> ________________________________<br>><br>> L'email della prossima generazione? Puoi averla con la nuova Yahoo! Mail<br>> _______________________________________________<br>> gmx-users mailing list gmx-users@gromacs.org<br>> http://www.gromacs.org/mailman/listinfo/gmx-users<br>> Please search the archive at http://www.gromacs.org/search
before posting!<br>> Please don't post (un)subscribe requests to the list. Use the<br>> www interface or send it to gmx-users-request@gromacs.org.<br>> Can't post? Read http://www.gromacs.org/mailing_lists/users.php<br>><br><br><br><br>-- <br>Diego Enry B. Gomes<br>Laboratório de Modelagem e Dinamica Molecular<br>Universidade Federal do Rio de Janeiro - Brasil.<br>_______________________________________________<br>gmx-users mailing list gmx-users@gromacs.org<br>http://www.gromacs.org/mailman/listinfo/gmx-users<br>Please search the archive at http://www.gromacs.org/search before posting!<br>Please don't post (un)subscribe requests to the list. Use the<br>www interface or send it to gmx-users-request@gromacs.org.<br>Can't post? Read http://www.gromacs.org/mailing_lists/users.php<br></mariociap@yahoo.it></blockquote><br><p> 
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