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

Justin A. Lemkul jalemkul at vt.edu
Wed Nov 17 15:38:01 CET 2010

Yudong Sun wrote:
> 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:
> instead of FFTW3_INCLUDE_DIR and FFTW3_LIBRARIES. Otherwise cmake will 
> complain fftw library not found when building single precision libraries.

Fixed on the wiki.  Thanks.


> 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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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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