[gmx-users] PGI link error: unknown switch --rpath & attempted static link of dynamic object fftw/lib/libfftw3.so

[Yudong Sun]

Hi Roland,

CMake works fine for the installation.

There may be minor typos in the online installation instructions using 
CMake here http://www.gromacs.org/Developer_Zone/Cmake

To use single precision FFTW, the two FFTW3 flags should be:

cmake -D FFTW3F_INCLUDE_DIR=... -D FFTW3F_LIBRARIES=...

instead of FFTW3_INCLUDE_DIR and FFTW3_LIBRARIES. Otherwise cmake will 
complain fftw library not found when building single precision libraries.

Thanks,

Yudong

> Hi,
>
> this is a bug in the autoconf version GROMACS is using. Since we are moving
> to cmake we are not updating it thus this is an issue which won't be fixed.
>
> There are two options:
> - Create a folder. Copy (or symlink) the static library into that folder.
> Point the linker (-L) to that folder. Because your folder only has the
> static libraries it will work.
> - Use cmake. For cmake this issue is solved.

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