It works! Thanks!
On Thursday, March 7, 2013 11:27:52 AM UTC-7, Christoph Junghans wrote: > > 2013/3/7 永乐李 <[email protected] <javascript:>>: > > 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] <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.
