Thanks! I used -DGMX_DOUBLE=ON
and everything goes OK. On Monday, March 11, 2013 4:07:44 PM UTC-6, Christoph Junghans wrote: > > 2013/3/11 永乐李 <rwxxa...@gmail.com <javascript:>>: > > 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+un...@googlegroups.com <javascript:>. > > To post to this group, send email to vo...@googlegroups.com<javascript:>. > > > 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.
