# 2023 release+cuFFTMp报错 **URL:** https://gromacs.bioexcel.eu/t/2023-release-cufftmp/9597 **Category:** User discussions **Tags:** installation-error **Created:** [July 8, 2024, 1:50pm UTC](https://gromacs.bioexcel.eu/t/2023-release-cufftmp/9597 "2024-07-08T13:50:48Z") **Posts on this page:** 1 **Page:** 1
### Author: ![liangzhao](https://avatars.discourse-cdn.com/v4/letter/l/ec9cab/32.png) [@liangzhao](https://gromacs.bioexcel.eu/u/liangzhao) #### Post date: [July 8, 2024, 1:50pm UTC](https://gromacs.bioexcel.eu/t/2023-release-cufftmp/9597/1 "2024-07-08T13:50:48Z")
GROMACS version:2023 release git clone [GROMACS / GROMACS · GitLab](https://gitlab.com/gromacs/gromacs.git) cd gromacs git checkout v2023 GROMACS modification: No Environment: The environment is Environment: NVIDIA-SMI 535.154.05 Driver Version: 535.154.05 CUDA Version: 12.2 nvhpc nompi/22.11 openmpi4.0.5 cudaaware (gdrcoy+cuda11.8+ucx1.14) gnu 9.3. I have also tried the same openmpi4.1.5 combination with the previous one Attempted mpicc mpicxx and mpicc mpic++, both reported errors as follows IB network hardware supports GPU DORECT P2P GPU DICT RDMA Reference [https://developer.nvidia.com/zh-cn/blog/massively-improved-multi-node-nvidia-gpu-scalability-with-gromacs/](https://developer.nvidia.com/zh-cn/blog/massively-improved-multi-node-nvidia-gpu-scalability-with-gromacs/) Currently, an error is reported during CMake-- Found CUDA: /home/paraai\_test/project/xiefh/soft/source/soft/nvhpc/Linux\_x86\_64/22.11/cuda/11.8 (found suitable version “11.8”, minimum required is “11.0”) – Check for working NVCC/C++ compiler combination with nvcc ‘/home/paraai\_test/project/xiefh/soft/source/soft/nvhpc/Linux\_x86\_64/22.11/cuda/11.8/bin/nvcc’ – lstest,/home/paraai\_test/project/xiefh/soft/source/soft/nvhpc/Linux\_x86\_64/22.11/cuda/11.8/bin/nvcc --compiler-bindir=/home/paraai\_test/project/xiefh/soft/source/soft/openmpi4.0.5-install/bin/mpicc -c /home/paraai\_test/project/xiefh/soft/source/soft/gromacs/cmake/TestCUDA.cu – Check for working NVCC/C compiler combination - broken – /home/paraai\_test/project/xiefh/soft/source/soft/nvhpc/Linux\_x86\_64/22.11/cuda/11.8/bin/nvcc standard output: ‘’ – /home/paraai\_test/project/xiefh/soft/source/soft/nvhpc/Linux\_x86\_64/22.11/cuda/11.8/bin/nvcc standard error: 'nvcc fatal : Unsupported NVHPC compiler found. nvc++ is the only NVHPC compiler that is supported. ’ CMake Error at cmake/gmxManageNvccConfig.cmake:106 (message): NVCC/C++ compiler combination does not seem to be supported. CUDA frequently does not support the latest versions of the host compiler, so you might want to try an earlier C++ compiler version and make sure your CUDA compiler and driver are as recent as possible. Set the GMX\_NVCC\_WORKS CMake cache variable to bypass this check if you know what you are doing. Call Stack (most recent call first): cmake/gmxManageCuda.cmake:105 (include) CMakeLists.txt:649 (include) – Configuring incomplete, errors occurred! See also “/home/paraai\_test/project/xiefh/soft/source/soft/gromacs/build1/CMakeFiles/CMakeOutput.log”. See also “/home/paraai\_test/project/xiefh/soft/source/soft/gromacs/build1/CMakeFiles/CMakeError.log”. The compile command is: cmake- DGMX\_NVCC\_WORKS=ON -DCMAKE\_C\_COMPILER=/home/paraai\_test/project/xiefh/soft/source/soft/openmpi4.0.5-install/bin/mpicc -DCMAKE\_CXX\_COMPILER=/home/paraai\_test/project/xiefh/soft/source/soft/openmpi4.0.5-install/bin/mpicxx -DGMX\_OPENMP=ON -DGMX\_MPI=ON -DGMX\_BUILD\_OWN\_FFTW=ON -DGMX\_GPU=CUDA -DCMAKE\_BUILD\_TYPE=Release -DGMX\_DOUBLE=off -DGMX\_USE\_CUFFTMP=ON -DcuFFTMp\_ROOT=/home/paraai\_test/project/xiefh/soft/source/soft/nvhpc/Linux\_x86\_64/22.11/math\_libs -DCMAKE\_INSTALL\_PREFIX=/home/paraai\_test/project/xiefh/soft/source/soft/gromacs/install-bak -DCMAKE\_CXX\_FLAGS=“–gcc-toolchain=/opt/rh/devtoolset-9/root/usr” -DCMKAE\_C\_FLAGS=" --gcc-toolchain=/opt/rh/devtoolset-9/root/usr"^Chome/paraai\_test/project/xiefh/soft/source/soft/gromacs/install-bak -DCMAKE\_CXX\_FLAGS=[paraai\_test@g0127 build1]$ cmake … - DGMX\_NVCC\_WORKS=ON -DCMAKE\_C\_COMPILER=/home/paraai\_test/project/xiefh/soft/source/soft/openmpi4.0.5-install/bin/mpicc -DCMAKE\_CXX\_COMPILER=/home/paraai\_test/project/xiefh/soft/source/soft/openmpi4.0.5-install/bin/mpicxx -DGMX\_OPENMP=ON -DGMX\_MPI=ON -DGMX\_BUILD\_OWN\_FFTW=ON -DGMX\_GPU=CUDA -DCMAKE\_BUILD\_TYPE=Release -DGMX\_DOUBLE=off -DGMX\_USE\_CUFFTMP=ON -DcuFFTMp\_ROOT=/home/paraai\_test/project/xiefh/soft/source/soft/nvhpc/Linux\_x86\_64/22.11/math\_libs -DCMAKE\_INSTALL\_PREFIX=/home/paraai\_test/project/xiefh/soft/source/soft/gromacs/install-bak -DCMAKE\_CXX\_FLAGS=“–gcc-toolchain=/opt/rh/devtoolset-9/root/usr” -DCMKAE\_C\_FLAGS=“–gcc-toolchain=/opt/rh/devtoolset-9/root/usr” The error message CMakeError. log is Determining if the nfileno exists failed with the following output: Change Dir: /home/paraai\_test/project/xiefh/soft/source/soft/gromacs-soft/gromacs/build/CMakeFiles/CMakeTmp Run Build Command(s):/opt/rh/devtoolset-9/root/usr/bin/gmake -f Makefile cmTC\_1478d/fast && /opt/rh/devtoolset-9/root/usr/bin/gmake -f CMakeFiles/cmTC\_1478d.dir/build.make CMakeFiles/cmTC\_1478d.dir/build gmake[1]: Entering directory ‘/project/paraai\_test/xiefh/soft/source/soft/gromacs-soft/gromacs/build/CMakeFiles/CMakeTmp’ Building CXX object CMakeFiles/cmTC\_1478d.dir/CheckSymbolExists.cxx.o /home/paraai\_test/project/xiefh/soft/source/soft/openmpi-4.1.5-install/bin/mpic++ --gcc-toolchain=/opt/rh/devtoolset-9/root/usr --c++17 -MD -MT CMakeFiles/cmTC\_1478d.dir/CheckSymbolExists.cxx.o -MF CMakeFiles/cmTC\_1478d.dir/CheckSymbolExists.cxx.o.d -o CMakeFiles/cmTC\_1478d.dir/CheckSymbolExists.cxx.o -c /home/paraai\_test/project/xiefh/soft/source/soft/gromacs-soft/gromacs/build/CMakeFiles/CMakeTmp/CheckSymbolExists.cxx “/home/paraai\_test/project/xiefh/soft/source/soft/gromacs-soft/gromacs/build/CMakeFiles/CMakeTmp/CheckSymbolExists.cxx”, line 8: error: identifier “\_fileno” is undefined return ((int\*)(&\_fileno))[argc]; ^ 1 error detected in the compilation of “/home/paraai\_test/project/xiefh/soft/source/soft/gromacs-soft/gromacs/build/CMakeFiles/CMakeTmp/CheckSymbolExists.cxx”. gmake[1]: \*\*\* [CMakeFiles/cmTC\_1478d.dir/build.make:79: CMakeFiles/cmTC\_1478d.dir/CheckSymbolExists.cxx.o] Error 2 gmake[1]: Leaving directory ‘/project/paraai\_test/xiefh/soft/source/soft/gromacs-soft/gromacs/build/CMakeFiles/CMakeTmp’ gmake: \*\*\* [Makefile:127: cmTC\_1478d/fast] Error 2 Could a kind-hearted person please tell me how to solve it specifically