Dear GMX-users, in a first trial, I successfully managed to compile gromacs 4.5.4 and fftw 3.2.2 by following the installation instructions on the gromacs main page. For these compilation, I did not specify the CC CXX or F77 (Compilation was accomplished by GNU compiler 4.5). I was forced to use --enable-shared for the configuration of FFTW, else the "make" command of gromacs stopped and showed the described common -fPIC error. At least, this led me to an compiled and functioning version.
In a second step, I tried to compile FFTW 3.2.2 and Gromacs 4.5.4 with the intel compiler suite 12.0, which would probably suit my processors best. Both compilations finished without an error. However, the newly built pdb2gmx tool quits in the first line with a segmentation fault, while or after reading the *.pdb file: "Reading 1OMB.pdb..." The official gromacs tests showed segmentation faults too. For FFTW: "./configure --enable-threads --enable-float --enable-shared --prefix=/usr/gromacs_4_5_4/install_tests/fftw-3.2.2/fftw_fertig/ CC=icc F77=ifort CXX=icpc make -j4 make install -j4" For Gromacs 4.5.4: "./configure --with-fft=fftw3 --prefix=/usr/gromacs_4_5_4/install_tests/gromacs_fftw3 CPPFLAGS="-I/usr/gromacs_4_5_4/install_tests/fftw-3.2.2/fftw_fertig/include" LDFLAGS="-L/usr/gromacs_4_5_4/install_tests/fftw-3.2.2/fftw_fertig/lib" CC=icc F77=ifort CXX=icpc make -j4 make install -j4 " Is there any common problem for an compilation with the intel compiler suite 12.0 and FFTW 3.2.2/Gromacs 4.5.4 thanks for all your support, M.Kalavera -- Empfehlen Sie GMX DSL Ihren Freunden und Bekannten und wir belohnen Sie mit bis zu 50,- Euro! https://freundschaftswerbung.gmx.de -- 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
