Dear Sir, Below is error message for gromacs-4.6.4 gpu enabled install: --------------------------------------------------------------------------------------------------------------------------- make error :
"[chaitalij@gpu4 build-gpu]$ make [ 0%] Building NVCC (Device) object src/gmxlib/cuda_tools/CMakeFiles/cuda_tools.dir//./cuda_tools_generated_pmalloc_cuda.cu.o /opt/CUDA-5.5/include/host_config.h(72): catastrophic error: #error directive: -- unsupported ICC configuration! Only ICC 12.1 on Linux x86_64 is supported! #error -- unsupported ICC configuration! Only ICC 12.1 on Linux x86_64 is supported! ^ CMake Error at cuda_tools_generated_pmalloc_cuda.cu.o.cmake:206 (message): Error generating path/to/gromacs/gromacs-4.6.4/build-gpu/src/gmxlib/cuda_tools/CMakeFiles/cuda_tools.dir//./cuda_tools_generated_pmalloc_cuda.cu.o make[2]: *** [src/gmxlib/cuda_tools/CMakeFiles/cuda_tools.dir/./cuda_tools_generated_pmalloc_cuda.cu.o] Error 1 make[1]: *** [src/gmxlib/cuda_tools/CMakeFiles/cuda_tools.dir/all] Error 2 make: *** [all] Error 2 " ------------------------------------------------------------------------------------------------------------------------- Below is config command : ---------------------------------------------------------------------------------------------------------------------- " /path/to/cmake-2.8.12.1/bin/cmake -DGMX_FFT_LIBRARY=mkl -DMKL_LIBRARIES="/path/to//mkl/lib/intel64" -DMKL_INCLUDE_DIR="/path/to//mkl/include" -D CMAKE_INSTALL_PREFIX=/path/to//gromacs-4.6.4/build-gpu/ -DGMX_MPI=ON -DGMX_GPU=ON -DCUDA_HOST_COMPILER=/path/to/intel64/icc -DCUDA_TOOLKIT_ROOT_DIR=/opt/CUDA-5.5/ /path/to/gromacs-4.6.4/ " ------------------------------------------------------------------------------------------------------------------------ Icc details : icc version 13.0.1 (gcc version 4.4.6 compatibility) OpenMM is not available in environment. On Mon, Feb 10, 2014 at 6:15 PM, Szilárd Páll <[email protected]>wrote: > On Mon, Feb 10, 2014 at 1:27 PM, Chaitali Chandratre > <[email protected]> wrote: > > Dear Sir, > > > > I have question w.r.t gromacs-4.6.4 installation with GPU support. > > I have installed non-GPU vesion(for 4.6.4) and it works fine. > > > > But while compiling with gpu (-DGMX_GPU=ON > > -DCUDA_TOOLKIT_ROOT_DIR=/opt/CUDA-5.5) > > It gives compilation error. The node is having gpu card fermi and > cuda5.5. > > > > Do I need to set some more things? > > Yes, perhaps you could tell us what the error is. :) > > -- > Szilárd > > > > > Thanks. > > > > -- > > With Regards, > > Chaitali > > > > "I know everything happens for a reason...But sometimes I wish I knew > what > > the reason was !! " > > -- > > 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]. > -- With Regards, Chaitali "I know everything happens for a reason...But sometimes I wish I knew what the reason was !! " -- 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].
