Dear Sir/Madam, Thanks for the insightful comments from the experts. Follows the steps, I found the source of error: This what I have done: ====================================================In the following directory /home/softwares/fftw-3.0.1:./configure --enable-shared --prefix=/home/softwares/fftw301makemake install In the .bash file:export CPPFLAGS="-I/home/softwares/fftw301/include"export LDFLAGS="-L/home/softwares/fftw301/lib" go to the following directory /home/softwares/gromacs-4.5.5:./configure --enable-shared --prefix=/home/softwares/g455make=========================================================== In the middle of the make, I found this error message: ========================================================== /usr/bin/ld: /usr/local/lib/libfftw3f.a(alloc.o): relocation R_X86_64_32 against `.rodata.str1.1' can not be used when making a shared object; recompile with -fPIC/usr/local/lib/libfftw3f.a: could not read symbols: Bad valuecollect2: ld returned 1 exit statusmake[3]: *** [libmd.la] Error 1make[3]: Leaving directory `/home/softwares/gromacs-4.5.5/src/mdlib'make[2]: *** [all-recursive] Error 1make[2]: Leaving directory `/home/softwares/gromacs-4.5.5/src'make[1]: *** [all] Error 2make[1]: Leaving directory `/home/softwares/gromacs-4.5.5/src'make: *** [all-recursive] Error 1 ============================================================ It seems to be a problem of 64 and 32 bit, my workstation is a 64 bit machine and the OS is also 64 bit, what should I do to make sure both the fftw-3.0.1 library and GROMACS are compiled with 64 bit settings? Best regards and many thanks, Catherine
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