Hello Gromacs experts, First things first, I apologize for any double post but I just joined the community so I'm very new and only found 1-2 posts related to my problem but the solutions did not work. I have been doing MD for about 6-months using NAMD but want to also try out Gromacs. That being said I am slightly familiar with CPU modeling programs like Rosetta, but I am totally lost when it comes to fixing errors using GPU accelerated code for CUDA. I did find that at one point my error was fixed for an earlier version of Gromacs but Gromacs-2020 may have resurfaced the same error again, here is what I think my error is:
https://redmine.gromacs.org/issues/1982 I am running Ubuntu 18.04.03 LTS, and gromacs-2020 I did initially have the gcc/nvcc incompatible but I think installing and using gcc-5/g++-5 version command in cmake has fixed that issue. I have a NVIDIA card with CUDA-9.1 driver when I type nvcc --version. my cmake command is as follows: CMAKE_PREFIX_PATH=/usr/:/usr/local/cuda/ cmake ../ -DGMX_GPLUSPLUS_PATH=/usr/bin/g++-5 -DCUDA_HOST_COMPILER=gcc-5 -DCMAKE_CXX_COMPILER=g++-5 -DCMAKE_C_COMPILER=/usr/bin/gcc-5 -DGMX_BUILD_OWN_FFTW=ON -DREGRESSIONTEST_DOWNLOAD=ON -DGMX_GPU=ON -DCUDA_TOOLKIT_ROOT_DIR=/usr/local/cuda/ -DCMAKE_BUILD_TYPE=Debug (I did try adding -D_FORCE_INLINES= based on the link above in my running command but it did not work). I did look at the error log but it is way over my head. I have in addition deleted the CMakeCache.txt file or the unpacked Gromacs and re-unzipped it to restart the cmake process to make sure it was starting "clean". Is there any additional information I could provide? Does anyone have a suggestion? Again I'm sorry if this is a duplicate, everything I found on other sites was way over my head and I generally understand what is going on but the forums I read on possible solutions seem way over my head and I'm afraid I will break the driver if I attempt them (which has happened to me already and the computer required a full reinstall). here is last lines from the build: -- Found HWLOC: /usr/lib/x86_64-linux-gnu/libhwloc.so (found suitable version "1.11.6", minimum required is "1.5") -- Looking for C++ include pthread.h -- Looking for C++ include pthread.h - found -- Atomic operations found -- Performing Test PTHREAD_SETAFFINITY -- Performing Test PTHREAD_SETAFFINITY - Success -- Adding work-around for issue compiling CUDA code with glibc 2.23 string.h -- Check for working NVCC/C++ compiler combination with nvcc '/usr/local/cuda/bin/nvcc' -- Check for working NVCC/C compiler combination - broken -- /usr/local/cuda/bin/nvcc standard output: '' -- /usr/local/cuda/bin/nvcc standard error: '/home/rlwoltz/protein_modeling/gromacs-2020/build/gcc-5: No such file or directory ' CMake Error at cmake/gmxManageNvccConfig.cmake:189 (message): CUDA compiler does not seem to be functional. Call Stack (most recent call first): cmake/gmxManageGPU.cmake:207 (include) CMakeLists.txt:577 (gmx_gpu_setup) -- Configuring incomplete, errors occurred! See also "/home/rlwoltz/protein_modeling/gromacs-2020/build/CMakeFiles/CMakeOutput.log". See also "/home/rlwoltz/protein_modeling/gromacs-2020/build/CMakeFiles/CMakeError.log". -- 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 gmx-users-requ...@gromacs.org.