GROMACS version: 2020.3
GROMACS modification:No
I am trying to compile gromacs for gpu install with gpu_Arch=80 and with cuda 11.1 and it keeps failing with this error.
cmake … -DGMX_GPU=on -DGMX_CUDA_TARGET_SM=80 -DGMX_CUDA_TARGET_COMPUTE=80 -DCUDA_TOOLKIT_ROOT_DIR=/program/gromacs-2020.3/cuda-11.1-8.0.5 -DGMX_FFT_LIBRARY=mkl -DGMX_SIMD=AVX2_256 -DGMX_MPI=ON -DGMX_GPLUSPLUS_PATH=/program/gromacs-2020.3/gcc/8.3.0/bin/c++ -DCMAKE_INSTALL_PREFIX=/program/gromacs-2020.3/2020.3.avx2.gpu
Following is the error
/program/gromacs-2020.3/gcc/8.3.0/bin/…/include/c++/8.3.0/type_traits(781): error: identifier “decltype” is undefined
/program/gromacs-2020.3/gcc/8.3.0/bin/…/include/c++/8.3.0/type_traits(781): error: expected a “)”
/program/gromacs-2020.3/gcc/8.3.0/bin/…/include/c++/8.3.0/type_traits(792): error: overloaded function “__cxxabiv1::std::__do_is_destructible_impl::__test” is not a type name
/program/gromacs-2020.3/gcc/8.3.0/bin/…/include/c++/8.3.0/type_traits(792): error: expected a “)”
Error limit reached.
100 errors detected in the compilation of “/media/ephemeral0/install/gromacs-2020.3/src/gromacs/utility/cuda_version_information.cu”.
Compilation terminated.
CMake Error at libgromacs_generated_cuda_version_information.cu.o.Release.cmake:280 (message):
Error generating file
/media/ephemeral0/install/gromacs-2020.3/build/src/gromacs/CMakeFiles/libgromacs.dir/utility/./libgromacs_generated_cuda_version_information.cu.o
/program/gromacs-2020.3/cuda-11.1-8.0.5/include/vector_types.h(421): error: identifier “constexpr” is undefined
/program/gromacs-2020.3/cuda-11.1-8.0.5/include/vector_types.h(421): error: member function with the same name as its class must be a constructor
/program/gromacs-2020.3/cuda-11.1-8.0.5/include/vector_types.h(421): error: expected a “;”
Let me know the issue please.
Thanks
Nandini