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? 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] <javascript:>>: > > 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] <javascript:>. > > To post to this group, send email to [email protected]<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 [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.
