2013/3/7 永乐李 <[email protected]>: > Hi Chris, > > Thanks for help! Now I understand the problem. > But when I tried to compile a gromacs version for votca, using > > ./build gromacs > > It can not find the correct smmintrin.h: > > -- Looking for smmintrin.h - not found > CMake Error at CMakeLists.txt:750 (message): > Cannot find smmintrin.h, which is required for SSE4.1 intrinsics support. > > Now I have found the correct path of the smmintrin.h, but don't know how to > let the build.sh know the path. > So would you please tell me how to specify the path of that .h file? Or I > have to contact the server admin? That's a gromacs build problem, try to force SSE2 instead of SSE4.1:
./build -DGMX_CPU_ACCELERATION=SSE2 gromacs Cheers, Christoph > Thanks! > > All bests, > > On Thursday, March 7, 2013 8:16:01 AM UTC-7, Christoph Junghans wrote: >> >> Hi, >> >> 2013/3/6 永乐李 <[email protected]>: >> > Dear all, >> > >> > Recently I tried to compile votca-csg on a remote server. >> > The OS of the server is Scientific Linux SL release 5.5 (Boron) x86-64. >> > >> > It has gromacs installed, so I loaded it by: >> > module load gromacs >> > source /usr/common/usg/gromacs/4.5.5/bin >> > >> > Then I run the build.sh, but only get this error message: >> > >> > -- checking for module 'libgmx' >> > -- package 'libgmx' not found >> > -- Looking for GromacsVersion in >> > /usr/common/usg/gromacs/4.5.5/lib/libgmx_mpi.a; >> There are two problems here: >> 1.) to compile against an MPI-Version of Gromacs you will need to use >> a mpi C++ compiler like mpiCC >> 2.) static libs (.a) do not contain any link information, so you might >> have to specify link dependencies in GROMACS_DEP_LIBRARY. >> >> > -- Looking for GromacsVersion in >> > /usr/common/usg/gromacs/4.5.5/lib/libgmx_mpi.a; - not found >> > CMake Error at CMakeModules/FindGROMACS.cmake:81 (message): >> > Could not find GromacsVersion in >> > /usr/common/usg/gromacs/4.5.5/lib/libgmx_mpi.a;, take look at the >> > error >> > message in >> > >> > >> > /global/scratch/sd/yongleli/VOTCA/votca-csg-1.2.3/csg/CMakeFiles/CMakeError.log >> Have a look what the error actually is. >> > to find out what was going wrong. If you don't have pkg-config >> > installed >> > you will most likely have to set GROMACS_LIBRARY and >> > GROMACS_DEP_LIBRARY >> > by >> > hand which sets the gromacs lib and it's depencies (i.e. >> > -DGROMACS_LIBRARY='/path/to/libgmx.so' >> > -DGROMACS_DEP_LIBRARIES='/path/to/libblas.so;/path/to/libm.so') ! >> > Call Stack (most recent call first): >> > src/libcsg/CMakeLists.txt:23 (find_package) >> > >> > Would anyone explain why it can not find GromacsVersion, and how to >> > handle >> > this problem? >> However, VOTCA has its own parallelization, so there is not much use >> in compiling against an mpi version of gromacs. >> I would recommend to either have your system admin build a shared >> non-mpi version of gromacs (configure with --enable-shared >> --disable-mpi) >> or build a version specially for VOTCA. The latter can be done use the >> build script: >> ./build.sh tools gromacs csg >> see: <https://code.google.com/p/votca/wiki/Installing#Gromacs> >> >> On side note, you should update your gromacs version, 4.5.5 is full of >> known issues: >> http://www.gromacs.org/About_Gromacs/Release_Notes/Versions_4.5.x >> Go for 4.6.1 >> >> Christoph >> >> > So that I can ask the system monitor for help. >> > >> > 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 [email protected]. >> > To post to this group, send email to [email protected]. >> > 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 [email protected]. > To post to this group, send email to [email protected]. > 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 [email protected]. To post to this group, send email to [email protected]. Visit this group at http://groups.google.com/group/votca?hl=en. For more options, visit https://groups.google.com/groups/opt_out.
