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. All the best, Qinghua Liao -- Best Regards, Qinghua -- gmx-users mailing list [email protected] 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 [email protected]. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
