Hi, I just downloaded Gromacs 5.1-rc1 and want to compile it using the GNU compilers and a self compiled FFTW*. I configured Gromacs with:
$ cmake .. -DCMAKE_INSTALL_PREFIX=/home/reuti/local/gromacs-5.1-rc1 -DGMX_FFT_LIBRARY=fftw3 -DCMAKE_PREFIX_PATH=/home/reuti/local/fftw-3.3.4 As there was now shared version of FFTW it complains about it, and hence I compiled FFTW again - this time with shared library flag and the configure step of Gromacs succeeded. But after `make` and `make install` I faced the result, that the binary `gmx` like the library in "lib64" were linked against Intel MKL. Well, there is an old version of the Intel MKL on the system and hence in the LD_LIBRARY_PATH. Once I cleared the LD_LIBRARY_PATH I got the result I expected. Question: is this the intended behavior? IMO the GMX_FFT_LIBRARY=fftw3 flag should be honored first and any set LD_LIBRARY_PATH ignored. -- Reuti *) The automatic download (like outlined in the INSTALL: -DGMX_BUILD_OWN_FFTW=ON -DREGRESSIONTEST_DOWNLOAD=ON) of FFTW and the regression tests points to the Gromacs site, but AFAICS they were moved to box.com, hence the automatic download fails. -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
