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.
