2013/3/11 永乐李 <rwxxajh6...@gmail.com>: > Hi all, > > Now I'm trying install a votca version of Gromacs on a server. > The build.sh goes through the SSE2 and comes to setting fftw for Gromacs. > After consulting the server admin, I used these keyword: (it has both static > and shared libraries) > > module load mercurial > module load cmake > module load sqlite > ./build.sh -DEXTERNAL_BOOST=OFF > -DFFTW3_LIBRARY=/usr/common/usg/fftw/3.2.2-pgipic/lib/libfftw3.so > -DFFTW3_INCLUDE_DIR=/usr/common/usg/fftw/3.2.2-pgipic/include \ > -DGSL_LIBRARY=/usr/common/usg/gsl/1.13/lib/libgsl.so > -DGSL_INCLUDE_DIR=/usr/common/usg/gsl/1.13/include > -DGSLCBLAS_LIBRARY=/usr/common/usg/gsl/1.13/lib/libgslcblas.so \ > -DSQLITE3_INCLUDE_DIRS=/usr/syscom/nsg/opt/sqlite/3.7.9/include > -DSQLITE3_LIBRARY=/usr/syscom/nsg/opt/sqlite/3.7.9/lib/libsqlite3.so \ > -DGMX_CPU_ACCELERATION=SSE2 > -DFFTWF_LIBRARY=/usr/common/usg/fftw/3.2.2-pgipic/lib/libfftw3.so > -DFFTWF_INCLUDE_DIR=/usr/common/usg/fftw/3.2.2-pgipic/include gromacs csg > > But It still fails with these error message: > > -- Enabling SSE2 Gromacs acceleration, and it will help compiler > optimization. > -- Found PkgConfig: /usr/bin/pkg-config (found version "0.21") > -- checking for module 'fftw3f' > -- package 'fftw3f' not found > -- pkg-config could not detect fftw3f, trying generic detection > -- Looking for fftwf_plan_r2r_1d in > /usr/common/usg/fftw/3.2.2-pgipic/lib/libfftw3.so > -- Looking for fftwf_plan_r2r_1d in > /usr/common/usg/fftw/3.2.2-pgipic/lib/libfftw3.so - not found > CMake Error at cmake/FindFFTW.cmake:105 (message): > Could not find fftwf_plan_r2r_1d in > /usr/common/usg/fftw/3.2.2-pgipic/lib/libfftw3.so, take a look at the > error > message in > > /global/scratch/sd/yongleli/VOTCA/votca-csg-1.2.3/gromacs/CMakeFiles/CMakeError.log > to find out what went wrong. If you are using a static lib (.a) make sure > you have specified all dependencies of fftw3f in FFTWF_LIBRARY by hand > (e.g. -DFFTWF_LIBRARY='/path/to/libfftw3f.so;/path/to/libm.so') ! > Call Stack (most recent call first): > CMakeLists.txt:914 (find_package) > > Seems it found wrong pkg-config path and that makes following configuration > of fftw wrong. > Am I right? If so, how can I specify the pkg-config path? You can do that with: $ export PKG_CONFIG_PATH=usr/common/usg/fftw/3.2.2-pgipic/lib/pkgconfig but the problem is actually something else. > -- Looking for fftwf_plan_r2r_1d in > /usr/common/usg/fftw/3.2.2-pgipic/lib/libfftw3.so Shows me that gromacs' cmake uses your libfftw3, but gromacs needs a single precision version of fftw (libfftw3f).
You now have two options: - compile gromacs in double precision (option -DGMX_DOUBLE=ON) - compile fftw in single precision (remember VOTCA will still need a double precision fftw, which you already have) Cheers, Christoph > > Thanks! > > -- > You received this message because you are subscribed to the Google Groups > "votca" group. > To unsubscribe from this group and stop receiving emails from it, send an > email to votca+unsubscr...@googlegroups.com. > To post to this group, send email to votca@googlegroups.com. > Visit this group at http://groups.google.com/group/votca?hl=en. > For more options, visit https://groups.google.com/groups/opt_out. > > -- Christoph Junghans Web: http://www.compphys.de -- You received this message because you are subscribed to the Google Groups "votca" group. To unsubscribe from this group and stop receiving emails from it, send an email to votca+unsubscr...@googlegroups.com. To post to this group, send email to votca@googlegroups.com. Visit this group at http://groups.google.com/group/votca?hl=en. For more options, visit https://groups.google.com/groups/opt_out.
