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Dear Sir/Madam,<div><br></div><div>Thanks for the insightful comments from the experts. Follows the steps, I found the source of error:</div><div><br></div><div>This what I have done:</div><div><br></div><div><div>====================================================</div><div>In the following directory /home/softwares/fftw-3.0.1:</div><div>./configure --enable-shared --prefix=/home/softwares/fftw301</div><div>make</div><div>make install</div><div><span style="font-size: 10pt; "><br></span></div><div><span style="font-size: 10pt; ">In the .bash file:</span></div><div><span style="font-size: 10pt; ">export CPPFLAGS="-I/home/softwares/fftw301/include"</span></div><div>export LDFLAGS="-L/home/softwares/fftw301/lib"</div><div><br></div><div>go to the following directory /home/softwares/gromacs-4.5.5:</div><div>./configure --enable-shared --prefix=/home/softwares/g455</div><div>make</div><div><span style="font-size: 10pt; ">=============================================
==============</span></div><div><br></div><div>In the middle of the make, I found this error message:</div><div><br></div><div>==========================================================</div><div><br></div><div>/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</div><div>/usr/local/lib/libfftw3f.a: could not read symbols: Bad value</div><div>collect2: ld returned 1 exit status</div><div>make[3]: *** [libmd.la] Error 1</div><div>make[3]: Leaving directory `/home/softwares/gromacs-4.5.5/src/mdlib'</div><div>make[2]: *** [all-recursive] Error 1</div><div>make[2]: Leaving directory `/home/softwares/gromacs-4.5.5/src'</div><div>make[1]: *** [all] Error 2</div><div>make[1]: Leaving directory `/home/softwares/gromacs-4.5.5/src'</div><div>make: *** [all-recursive] Error 1</div></div><div><br></div><div>============================================================</div><div
><br></div><div>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 <span style="font-size: 10pt; ">fftw-3.0.1 library and GROMACS are compiled with 64 bit settings?</span></div><div><span style="font-size: 10pt; "><br></span></div><div><span style="font-size: 10pt; ">Best regards and many thanks,</span></div><div><span style="font-size: 10pt; "><br></span></div><div><span style="font-size: 10pt; ">Catherine</span></div> </div></body>
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