Hi, The issue is a limitation imposed by the CUDA toolkit; you could try using the native clang support by passing GMX_CLANG_CUDA=ON to cmake.
Also note that: - I might not remember correctly the reviews, but isn't NVIDIA officially unsupported in eGPUs (might still work, but beware)? - you only get at best 4 lane PCIe on TB3 so simulation performance will be affected by that Cheers, -- Szilárd On Wed, May 30, 2018 at 10:18 PM, Владимир Богданов < bogdanov-vladi...@yandex.ru> wrote: > > > Hey! Maybe somewhere could help me. I have some problems when I try to > compile gromacs on OS X with eGPU: > > > Copyright (c) 2005-2017 NVIDIA Corporation > > Built on Tue_Dec_19_21:36:29_CST_2017 > > Cuda compilation tools, release 9.1, V9.1.128 > > > > when I use clang/clang++ compilers: > > > > clang -v > > clang version 6.0.0 (tags/RELEASE_600/final) > > Target: x86_64-apple-darwin17.5.0 > > Thread model: posix > > InstalledDir: /usr/local/Cellar/llvm/6.0.0/bin > > Found CUDA installation: /usr/local/cuda, version unknown > I can found OpenMP: > > -- Found OpenMP_C: -fopenmp=libomp (found version "3.1") > > -- Found OpenMP_CXX: -fopenmp=libomp (found version "3.1") > > -- Found OpenMP: TRUE (found version "3.1") > but: > > -- Check for working NVCC/C compiler combination > > -- Check for working NVCC/C compiler combination - broken > > CMake Error at cmake/gmxManageGPU.cmake:291 (message): > > CUDA compiler does not seem to be functional. > > > > > > -- Configuring incomplete, errors occurred! > > > when I use llvm-gcc/llvm-g++ or CC/C++ compilers: > > > c++ -v > > Apple LLVM version 9.0.0 (clang-900.0.39.2) > > Target: x86_64-apple-darwin17.5.0 > > Thread model: posix > > InstalledDir: /Applications/Xcode.app/Contents/Developer/Toolchains/ > XcodeDefault.xctoolchain/usr/bin > > Found CUDA installation: /usr/local/cuda, version unknown > > > > llvm-gcc -v > > Apple LLVM version 9.0.0 (clang-900.0.39.2) > > Target: x86_64-apple-darwin17.5.0 > > Thread model: posix > > InstalledDir: /Applications/Xcode.app/Contents/Developer/Toolchains/ > XcodeDefault.xctoolchain/usr/bin > > Found CUDA installation: /usr/local/cuda, version unknown > > I can not find OpenMP: > > > -- Could NOT find OpenMP_C (missing: OpenMP_C_FLAGS OpenMP_C_LIB_NAMES) > (found version "1.0") > > -- Could NOT find OpenMP_CXX (missing: OpenMP_CXX_FLAGS > OpenMP_CXX_LIB_NAMES) (found version "1.0") > > > > and when I do make: > > > > [ 3%] Building C object src/gromacs/CMakeFiles/tng_io_ > obj.dir/__/external/tng_io/src/lib/md5.c.o > > [ 3%] Built target tng_io_obj > > [ 3%] Generating baseversion-gen.c > > [ 3%] Building NVCC (Device) object src/gromacs/CMakeFiles/ > libgromacs.dir/mdlib/nbnxn_cuda/libgromacs_generated_nbnxn_cuda.cu.o > > /Users/<user>/Downloads/gromacs-2018.1/src/gromacs/mdlib/nbnxn_cuda/ > nbnxn_cuda_kernel_pruneonly.cu(41): error: explicit instantiation > definition directive for __global__ functions with clang host compiler is > not yet supported > > > > /Users/<user>/Downloads/gromacs-2018.1/src/gromacs/mdlib/nbnxn_cuda/ > nbnxn_cuda_kernel_pruneonly.cu(42): error: explicit instantiation > definition directive for __global__ functions with clang host compiler is > not yet supported > > > > 2 errors detected in the compilation of "/var/folders/ls/_ > pffbhc9613d67c9jh2jhbyr0000gn/T//tmpxft_0001457e_00000000-13 > _nbnxn_cuda.compute_70.cpp1.ii". > > CMake Error at libgromacs_generated_nbnxn_cuda.cu.o.Release.cmake:282 > (message): > > Error generating file > > /Users/<user>/Downloads/gromacs-2018.1/build/src/ > gromacs/CMakeFiles/libgromacs.dir/mdlib/nbnxn_cuda/./ > libgromacs_generated_nbnxn_cuda.cu.o > > > > > > make[2]: *** [src/gromacs/CMakeFiles/libgromacs.dir/mdlib/nbnxn_ > cuda/libgromacs_generated_nbnxn_cuda.cu.o] Error 1 > > make[1]: *** [src/gromacs/CMakeFiles/libgromacs.dir/all] Error 2 > > make: *** [all] Error 2 > > > -- > Thanks, > Vlad > > -- > 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. > -- 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.
