Please make sure that these steps are followed in sequence: 1. FFTW double presion 2. Gromacs single/double 3. source GMXRC file 4. Install Votca tools. 5. source VOTCARC.bash #FOR BASH shell 6. Then install VOTCA CSG
Try these steps. Chandan -- Chandan kumar Choudhury NCL, Pune INDIA On Thu, Nov 14, 2013 at 2:44 PM, 郭志成 <[email protected]> wrote: > Hi: > > I get the error message as described below using build.sh to install > votca_csg on cluster. > -- checking for module 'libgmx' > > -- package 'libgmx' not found > > > -- Looking for GromacsVersion in > /gpfs/home/lsd001/gromacs/lib/libgmx_mpi_d.so; > > > -- Looking for GromacsVersion in > /gpfs/home/lsd001/gromacs/lib/libgmx_mpi_d.so; - not found > > CMake Error at CMakeModules/FindGROMACS.cmake:81 (message): > > Could not find GromacsVersion in > > /gpfs/home/lsd001/gromacs/lib/libgmx_mpi_d.so;, take look at the error > > > message in /gpfs/home/lsd001/votca_csg/src/csg/CMakeFiles/CMakeError.log 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) > > I have specified the information about GROMACS: > > > > -DGROMACS_INCLUDE_DIR=/gpfs/home/lsd001/gromacs/include > > -DGROMACS_LIBRARY=/gpfs/home/lsd001/gromacs/lib/libgmx_mpi_d.so > > > -DGROMACS_DEP_LIBARIES="/gpfs/home/lsd001/gsl-1.16/lib/libgslcblas.so;/gpfs/home/lsd001/gsl-1.16/lib/libgsl.so" > > > > Detailed infromation about GROMACS described below: > > > > Gromacs version: VERSION 4.6.3 > > Precision: double > > Memory model: 64 bit > > MPI library: MPI > > OpenMP support: disabled > > GPU support: disabled > > invsqrt routine: gmx_software_invsqrt(x) > > CPU acceleration: SSE2 > > FFT library: fftw-3.3.3-sse2 > > Large file support: enabled > > RDTSCP usage: enabled > > Built on: Mon Oct 28 15:45:17 CST 2013 > > Built by: lsd001@lnode [CMAKE] > > Build OS/arch: Linux 2.6.16.60-0.54.5-smp x86_64 > > Build CPU vendor: GenuineIntel > > Build CPU brand: Intel(R) Xeon(R) CPU E5630 @ 2.53GHz > > Build CPU family: 6 Model: 44 Stepping: 2 > > > Build CPU features: apic clfsh cmov cx8 cx16 htt lahf_lm mmx msr nonstop_tsc > pcid pdcm pdpe1gb popcnt pse rdtscp sse2 sse3 sse4.1 sse4.2 ssse3 > > C compiler: /usr/bin/cc GNU cc (GCC) 4.1.2 20070115 (SUSE Linux) > > > C compiler flags: -msse2 -Wextra -Wno-missing-field-initializers > -Wno-sign-compare -Wall -Wno-unused -Wunus > > > What's wrong with this? How can I fix it? > > > -- > 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. > For more options, visit https://groups.google.com/groups/opt_out. > -- 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. For more options, visit https://groups.google.com/groups/opt_out.
