Dear:
I've installed gromacs-4.6.1 in a GPU workstation with two GTX690.
Here is my step:
./configure --prefix=/home/albert/install/openmpi-1.4.5 CC=icc CXX=icpc
F77=ifort FC=ifort
make
make install
cmake .. -DGMX_MPI=ON -DGMX_GPU=ON -DBUILD_SHARED_LIBS=OFF
-DCUDA_TOOLKIT_ROOT_DIR=/opt/common/cuda-5.0
-DCMAKE_INSTALL_PREFIX=/home/albert/install/gromacs-4.6.1
-DCMAKE_PREFIX_PATH=/opt/intel/mkl/include/fftw
-DCMAKE_CXX_COMPILER=/home/albert/install/openmpi-1.4.5/bin/mpiCC
-DCMAKE_C_COMPILER=/home/albert/install/openmpi-1.4.5/bin/mpicc
however, it failed with messages:
[ 1%] Building NVCC (Device) object
src/gmxlib/gpu_utils/CMakeFiles/gpu_utils.dir//./gpu_utils_generated_gpu_utils.cu.o
cc1plus: error: unrecognized command line option ‘-ip’
CMake Error at gpu_utils_generated_gpu_utils.cu.o.cmake:198 (message):
Error generating
/home/albert/install/source/gromacs-4.6.1/build/src/gmxlib/gpu_utils/CMakeFiles/gpu_utils.dir//./gpu_utils_generated_gpu_utils.cu.o
make[2]: ***
[src/gmxlib/gpu_utils/CMakeFiles/gpu_utils.dir/./gpu_utils_generated_gpu_utils.cu.o]
Error 1
make[1]: *** [src/gmxlib/gpu_utils/CMakeFiles/gpu_utils.dir/all] Error 2
make: *** [all] Error 2
when I try to run make....
thank you very much
best
Albert
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