Yes, --enable-long-double is useless for FFTW+GROMACS. Mark
On Wed, Mar 27, 2013 at 3:03 PM, Qinghua Liao <fantastic...@gmail.com>wrote: > Hi all, > > Finally I compiled it successfully when I used the following commands: > > 1077 ./configure --prefix=/usr/users/iff_th2/liao/fftw-3.3 > --enable-threads --enable-shared --enable-mpi CC=gcc > 1078 make > 1079 make install > 1080 history | grep export > 1081 export CPPFLAGS=-I/usr/users/iff_th2/liao/fftw-3.3/include > 1082 export LDFLAGS=-L/usr/users/iff_th2/liao/fftw-3.3/lib > 1083 cd ../gromacs454/ > 1084 history | grep configure > 1085 ./configure --prefix=/usr/users/iff_th2/liao/gromacs454/ > --enable-double --enable-threads CC=gcc --disable-gcc41-check --enable-mpi > --program-suffix=_d --enable-shared > 1086 make > 1087 make install > > The only difference is that I delete the option of --enable-long-double for > compiling fftw and add the option of --enable-shared for compiling gromacs. > > Thanks all for the suggestions. > > All the best. > Qinghua Liao > > > On Wed, Mar 27, 2013 at 2:04 PM, Ahmet yıldırım <ahmedo...@gmail.com> > wrote: > > > cd > > mkdir fftw3.3 > > cd Desktop > > wget http://www.fftw.org/fftw-3.3.tar.gz > > tar xzvf fftw-3.3.tar.gz > > cd fftw-3.3 > > ./configure --prefix=/home/manchu/fftw3.3 --enable-threads --enable-sse2 > > --enable-shared > > make > > make install > > > > cd > > mkdir gromacs_install > > cd Desktop > > wget ftp://ftp.gromacs.org/pub/gromacs/gromacs-4.5.5.tar.gz > > tar xzvf gromacs-4.5.5.tar.gz > > cd gromacs-4.5.5 > > ./configure --prefix=/home/manchu/gromacs_install > > LDFLAGS=-L/home/manchu/fftw3.3/lib > CPPFLAGS=-I/home/manchu/fftw3.3/include > > --disable-float > > make > > make install > > > > Executables are in /home/manchu/gromacs/bin > > Reference:http://www.youtube.com/watch?v=bxWjWmdf6xw > > > > 2013/3/27 Qinghua Liao <fantastic...@gmail.com> > > > > > Dear Justin, > > > > > > Thanks very much for your reply! Yeah, I did not add the option of > > > --enable-shared for compilation of gromacs 4.5.4, but it still failed > > after > > > I added this option for the compilation. > > > For the compilations I posted in the last e-mail, I do add the option > of > > > --enable-shared in compilation of fftw 3.3, but not for compilation of > > > gromacs 4.5.4. Problem remains unsolved. > > > > > > I choose this old version is to keep the simulations consistent with > > > previous simulations. Thanks for the suggestion! > > > > > > All the best, > > > Qinghua Liao > > > > > > > > > On Wed, Mar 27, 2013 at 12:59 PM, Justin Lemkul <jalem...@vt.edu> > wrote: > > > > > > > > > > > > > > > On 3/27/13 6:57 AM, Qinghua Liao wrote: > > > > > > > >> Dear gmx users, > > > >> > > > >> I tried to compile gromacs 4.5.4 with double precision, but it > failed. > > > The > > > >> reason was a little wired. > > > >> > > > >> Firstly, I used the following commands to compile gromacs 4.5.4 > > together > > > >> with fftw 3.3 for serial and parallel version with single precision, > > > and I > > > >> made it successfully. > > > >> > > > >> > > > >> 1014 ./configure --prefix=/usr/users/iff_th2/**liao/fftw-3.3 > > > >> --enable-sse > > > >> --enable-threads --enable-float --enable-shared CC=gcc > > > >> 1015 make > > > >> 1016 make install > > > >> 1017 make distclean > > > >> 1018 export CPPFLAGS=-I/usr/users/iff_th2/**liao/fftw-3.3/include > > > >> 1019 export LDFLAGS=-L/usr/users/iff_th2/**liao/fftw-3.3/lib > > > >> > > > >> 1022 mv gromacs-4.5.4 gromacs454 > > > >> 1023 cd gromacs454/ > > > >> > > > >> 1026 ./configure --prefix=/usr/users/iff_th2/**liao/gromacs454/ > > > >> --enable-float --enable-threads CC=gcc --disable-gcc41-check > > > >> 1027 make > > > >> 1028 make install > > > >> > > > >> 1031 make distclean > > > >> 1032 cd ../fftw-3.3 > > > >> 1034 ./configure --prefix=/usr/users/iff_th2/**liao/fftw-3.3 > > > >> --enable-sse > > > >> --enable-threads --enable-float --enable-shared --enable-mpi CC=gcc > > > >> 1035 make > > > >> 1036 make install > > > >> 1037 make distclean > > > >> 1038 cd ../gromacs454/ > > > >> 1039 ls > > > >> 1040 make distclean > > > >> 1041 ./configure --prefix=/usr/users/iff_th2/**liao/gromacs454/ > > > >> --enable-float --enable-threads CC=gcc --disable-gcc41-check > > > --enable-mpi > > > >> --program-suffix=_mpi > > > >> 1042 make > > > >> 1043 make install > > > >> 1044 make distclean > > > >> > > > >> But when I used these similar commands to compile for the double > > > >> precision, > > > >> it failed. > > > >> > > > >> > > > >> 1049 ./configure --prefix=/usr/users/iff_th2/**liao/fftw-3.3 > > > >> --enable-long-double --enable-threads --enable-shared --enable-mpi > > > CC=gcc > > > >> 1050 make > > > >> 1051 make install > > > >> 1052 make distclean > > > >> 1053 cd ../gromacs454/ > > > >> 1054 make distclean > > > >> 1055 ./configure --prefix=/usr/users/iff_th2/**liao/gromacs454/ > > > >> --enable-double --enable-threads CC=gcc --disable-gcc41-check > > > --enable-mpi > > > >> --program-suffix=_d > > > >> 1056 make > > > >> > > > >> The error showed to me was: > > > >> > > > >> /usr/bin/ld: /usr/local/lib/libfftw3.a(**plan-dft-c2r-2d.o): > > relocation > > > >> R_X86_64_32 against `a local symbol' can not be used when making a > > > shared > > > >> object; recompile with -fPIC /usr/local/lib/libfftw3.a: could not > read > > > >> symbols: Bad value > > > >> > > > >> I added the option of --with-fPIC, but it was not recognized, and > > then I > > > >> changed it to --with-pic, but the error was still the same. > > > >> > > > >> I don't know why gromacs can recognize the fftw library when doing > the > > > >> single float compilation, but not for the double float compilation, > I > > > >> already used the shared option. Could someone give me some > suggestions > > > to > > > >> help me this out? Any reply will be appreciated. > > > >> > > > >> > > > > In your last step, you're not using --enable-shared like you did in > > every > > > > preceding step. Adding that flag should fix it. > > > > > > > > http://www.gromacs.org/**Documentation/Installation_** > > > > Instructions_4.5#Details_for_**building_the_FFTW_prerequisite< > > > > > > http://www.gromacs.org/Documentation/Installation_Instructions_4.5#Details_for_building_the_FFTW_prerequisite > > > > > > > > > > > > Gromacs 4.5.4 is pretty old; is there any reason you're not using a > new > > > > version? You'll get much better performance from 4.6.1. > > > > > > > > -Justin > > > > > > > > -- > > > > ==============================**========== > > > > > > > > Justin A. Lemkul, Ph.D. > > > > Research Scientist > > > > Department of Biochemistry > > > > Virginia Tech > > > > Blacksburg, VA > > > > jalemkul[at]vt.edu | (540) 231-9080 > > > > http://www.bevanlab.biochem.**vt.edu/Pages/Personal/justin< > > > http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin> > > > > > > > > ==============================**========== > > > > -- > > > > gmx-users mailing list gmx-users@gromacs.org > > > > http://lists.gromacs.org/**mailman/listinfo/gmx-users< > > > http://lists.gromacs.org/mailman/listinfo/gmx-users> > > > > * Please search the archive at http://www.gromacs.org/** > > > > Support/Mailing_Lists/Search< > > > http://www.gromacs.org/Support/Mailing_Lists/Search>before posting! > > > > * Please don't post (un)subscribe requests to the list. Use the www > > > > interface or send it to gmx-users-requ...@gromacs.org. > > > > * Can't post? Read http://www.gromacs.org/**Support/Mailing_Lists< > > > http://www.gromacs.org/Support/Mailing_Lists> > > > > > > > > > > > > > > > > -- > > > Best Regards, > > > > > > Qinghua > > > -- > > > gmx-users mailing list gmx-users@gromacs.org > > > http://lists.gromacs.org/mailman/listinfo/gmx-users > > > * Please search the archive at > > > http://www.gromacs.org/Support/Mailing_Lists/Search before posting! > > > * Please don't post (un)subscribe requests to the list. Use the > > > www interface or send it to gmx-users-requ...@gromacs.org. > > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > > > > > > > > > > -- > > Ahmet Yıldırım > > -- > > gmx-users mailing list gmx-users@gromacs.org > > http://lists.gromacs.org/mailman/listinfo/gmx-users > > * Please search the archive at > > http://www.gromacs.org/Support/Mailing_Lists/Search before posting! > > * Please don't post (un)subscribe requests to the list. Use the > > www interface or send it to gmx-users-requ...@gromacs.org. > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > > > > > -- > Best Regards, > > Qinghua > -- > gmx-users mailing list gmx-users@gromacs.org > http://lists.gromacs.org/mailman/listinfo/gmx-users > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/Search before posting! > * Please don't post (un)subscribe requests to the list. Use the > www interface or send it to gmx-users-requ...@gromacs.org. > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
