Which gromacs version would you recommend then?? Soren
________________________________________ From: [email protected] [[email protected]] on behalf of Mark Abraham [[email protected]] Sent: Wednesday, November 19, 2014 4:43 PM To: Discussion list for GROMACS users Subject: Re: [gmx-users] Installing gromacs 5.0.2 single precision with CUDA and MPI ?? On Thu, Nov 20, 2014 at 12:08 AM, Soren Wacker <[email protected]> wrote: > Hi, > > another question: > Is it possible to install gromacs 5.0.2 with CUDA and MPI? > Yes, but you should use a compiler version that is supported by your CUDA version, and not try to install release candidate versions Gromacs. ;-) Mark > Since, when I try to generate mdrun_mpi everything seems to work fine until > >make install > > then I get some cryptic error messages. > > Some details first: > ------ > Intel(R) Xeon(R) CPU X5550 @ 2.67GHz > # Set up environment to work with the Intel 12.1.4 compilers > > openmpi/1.6.5 > intel/2011-sp1.10.319 (intel 12.1.4 or 12.1.0 compiler) > cuda/6.0 (also tried cuda 5.5) > > >mpicc -v > icc version 12.1.4 (gcc version 4.4.7 compatibility) > > input commands: > CC=mpicc \ > CXX=mpiCC \ (also tried mpicxx) > cmake ${SOURCE_DIR} \ > -DCMAKE_INSTALL_PREFIX=${INSTALL_DIR} \ > -DFFTWF_INCLUDE_DIR=$FFTWSINGLE/include \ > -DFFTWF_LIBRARY=$FFTWSINGLE/lib/libfftw3f.a \ > -DCMAKE_PREFIX_PATH="/global/software/boost/gcc" \ > -DCMAKE_PREFIX_PATH="$FFTWSINGLE" \ > -DGMX_BUILD_MDRUN_ONLY=ON \ > -DGMX_MPI=on \ > -DGMX_SIMD="SSE4.1" > -------- > > > > > Here the output: > > -- Configuring done > -- Generating done > -- Build files have been written to: > /home/@USER/Install_Software/gromacs/builds/gromacs_50rc1_intel1214_sharedfftw3_openmp_sse41_mpi_single > Scanning dependencies of target git-version-info > Scanning dependencies of target mdrun_objlib > [ 0%] Generating git version information > [ 1%] [ 1%] [ 1%] Building CXX object > src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/md.cpp.o > Building C object src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/membed.c.o > Building CXX object > src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/repl_ex.cpp.o > warning #13000: could not open message catalog file: diagsc.cat > warning #13000: could not open message catalog file: diagsc.cat > warning #13000: could not open message catalog file: diagsc.cat > [ 1%] Built target git-version-info > [ 1%] Building CXX object > src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/runner.cpp.o > warning #13000: could not open message catalog file: diagsc.cat > [ 1%] Building CXX object > src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o > [ 1%] [ 1%] Building NVCC (Device) object > src/gromacs/CMakeFiles/libgromacs.dir/gmxlib/cuda_tools/./libgromacs_generated_cudautils.cu.o > Generating baseversion-gen.c > [ 1%] warning #13000: could not open message catalog file: diagsc.cat > Building NVCC (Device) object > src/gromacs/CMakeFiles/libgromacs.dir/gmxlib/cuda_tools/./libgromacs_generated_copyrite_gpu.cu.o > icc: command line warning #10006: ignoring unknown option '-dumpspecs' > icc: command line error: no files specified; for help type "icc -help" > CMake Error at libgromacs_generated_cudautils.cu.o.cmake:206 (message): > Error generating > > /home/@USER/Install_Software/gromacs/builds/gromacs_50rc1_intel1214_sharedfftw3_openmp_sse41_mpi_single/src/gromacs/CMakeFiles/libgromacs.dir/gmxlib/cuda_tools/./libgromacs_generated_cudautils.cu.o > > > make[2]: *** > [src/gromacs/CMakeFiles/libgromacs.dir/gmxlib/cuda_tools/./libgromacs_generated_cudautils.cu.o] > Error 1 > make[2]: *** Waiting for unfinished jobs.... > icc: command line warning #10006: ignoring unknown option '-dumpspecs' > icc: command line error: no files specified; for help type "icc -help" > CMake Error at libgromacs_generated_copyrite_gpu.cu.o.cmake:206 (message): > Error generating > > /home/@USER/Install_Software/gromacs/builds/gromacs_50rc1_intel1214_sharedfftw3_openmp_sse41_mpi_single/src/gromacs/CMakeFiles/libgromacs.dir/gmxlib/cuda_tools/./libgromacs_generated_copyrite_gpu.cu.o > > > make[2]: *** > [src/gromacs/CMakeFiles/libgromacs.dir/gmxlib/cuda_tools/./libgromacs_generated_copyrite_gpu.cu.o] > Error 1 > make[1]: *** [src/gromacs/CMakeFiles/libgromacs.dir/all] Error 2 > make[1]: *** Waiting for unfinished jobs.... > [ 1%] Built target mdrun_objlib > make: *** [all] Error 2 > [ 0%] Generating git version information > [ 0%] Built target git-version-info > [ 0%] Building NVCC (Device) object > src/gromacs/CMakeFiles/libgromacs.dir/gmxlib/cuda_tools/./libgromacs_generated_cudautils.cu.o > icc: command line warning #10006: ignoring unknown option '-dumpspecs' > icc: command line error: no files specified; for help type "icc -help" > CMake Error at libgromacs_generated_cudautils.cu.o.cmake:206 (message): > Error generating > > /home/@USER/Install_Software/gromacs/builds/gromacs_50rc1_intel1214_sharedfftw3_openmp_sse41_mpi_single/src/gromacs/CMakeFiles/libgromacs.dir/gmxlib/cuda_tools/./libgromacs_generated_cudautils.cu.o > > > make[2]: *** > [src/gromacs/CMakeFiles/libgromacs.dir/gmxlib/cuda_tools/./libgromacs_generated_cudautils.cu.o] > Error 1 > make[1]: *** [src/gromacs/CMakeFiles/libgromacs.dir/all] Error 2 > make: *** [all] Error 2 > Finished installing MPI single-precision version of mdrun at Wed Nov 19 > 15:34:18 MST 2014 > > > -- > Gromacs Users mailing list > > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before > posting! > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > * For (un)subscribe requests visit > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or > send a mail to [email protected]. > -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to [email protected]. -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to [email protected].
