<div> </div><div> </div><div>Hey! Maybe somewhere could help me. I have some problems when I try to compile gromacs on OS X with eGPU:</div><div> </div><div style="font-size:15px;"><p style="margin:0px;font-stretch:normal;font-size:13px;line-height:normal;font-family:Monaco;background-color:rgb(204,232,181);"><span style="font-variant-ligatures:no-common-ligatures;">Copyright (c) <span>2005-2017</span> NVIDIA Corporation</span></p><p style="margin:0px;font-stretch:normal;font-size:13px;line-height:normal;font-family:Monaco;background-color:rgb(204,232,181);"><span style="font-variant-ligatures:no-common-ligatures;">Built on Tue_Dec_19_21:36:29_CST_2017</span></p><p style="margin:0px;font-stretch:normal;font-size:13px;line-height:normal;font-family:Monaco;background-color:rgb(204,232,181);"><span style="font-variant-ligatures:no-common-ligatures;">Cuda compilation tools, release 9.1, V9.1.128</span></p><p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:Monaco;background-color:rgba(0,0,0,0);min-height:16px;"> </p><p style="margin:0px;font-stretch:normal;font-size:18px;line-height:normal;background-color:rgba(0,0,0,0);"><span style="font-family:monaco;">when I use</span><font face="helvetica"> </font><span style="font-family:monaco;font-variant-ligatures:no-common-ligatures;">clang/clang++ compilers</span><span style="font-family:helvetica;font-stretch:normal;line-height:normal;">:</span></p><p style="margin:0px;font-stretch:normal;font-size:18px;line-height:normal;background-color:rgba(0,0,0,0);"> </p><p style="margin:0px;font-stretch:normal;font-size:13px;line-height:normal;font-family:Monaco;background-color:rgba(0,0,0,0);"><span style="font-variant-ligatures:no-common-ligatures;">clang -v</span></p><p style="margin:0px;font-stretch:normal;font-size:13px;line-height:normal;font-family:Monaco;background-color:rgba(0,0,0,0);"><span style="font-variant-ligatures:no-common-ligatures;">clang version 6.0.0 (tags/RELEASE_600/final)</span></p><p style="margin:0px;font-stretch:normal;font-size:13px;line-height:normal;font-family:Monaco;background-color:rgb(204,232,181);"><span style="font-variant-ligatures:no-common-ligatures;">Target: x86_64-apple-darwin17.5.0</span></p><p style="margin:0px;font-stretch:normal;font-size:13px;line-height:normal;font-family:Monaco;background-color:rgb(204,232,181);"><span style="font-variant-ligatures:no-common-ligatures;">Thread model: posix</span></p><p style="margin:0px;font-stretch:normal;font-size:13px;line-height:normal;font-family:Monaco;background-color:rgba(0,0,0,0);"><span style="font-variant-ligatures:no-common-ligatures;">InstalledDir: /usr/local/Cellar/llvm/6.0.0/bin</span></p><p style="margin:0px;font-stretch:normal;font-size:13px;line-height:normal;font-family:Monaco;background-color:rgb(204,232,181);"><span style="font-variant-ligatures:no-common-ligatures;">Found CUDA installation: /usr/local/cuda, version unknown</span></p><div><span style="font-size:16px;">I can found OpenMP:</span></div><div style="font-size:15px;"><p style="margin:0px;font-stretch:normal;font-size:13px;line-height:normal;font-family:Monaco;background-color:rgba(0,0,0,0);"><span style="font-variant-ligatures:no-common-ligatures;">-- Found OpenMP_C: -fopenmp=libomp (found version "3.1") </span></p><p style="margin:0px;font-stretch:normal;font-size:13px;line-height:normal;font-family:Monaco;background-color:rgba(0,0,0,0);"><span style="font-variant-ligatures:no-common-ligatures;">-- Found OpenMP_CXX: -fopenmp=libomp (found version "3.1") </span></p><p style="margin:0px;font-stretch:normal;font-size:13px;line-height:normal;font-family:Monaco;background-color:rgba(0,0,0,0);"><span style="font-variant-ligatures:no-common-ligatures;">-- Found OpenMP: TRUE (found version "3.1")  </span></p><div><span style="font-size:16px;">but:</span></div><div><p style="margin:0px;font-stretch:normal;font-size:13px;line-height:normal;font-family:Monaco;background-color:rgba(0,0,0,0);"><span style="font-variant-ligatures:no-common-ligatures;">-- Check for working NVCC/C compiler combination</span></p><p style="margin:0px;font-stretch:normal;font-size:13px;line-height:normal;font-family:Monaco;background-color:rgba(0,0,0,0);"><span style="font-variant-ligatures:no-common-ligatures;">-- Check for working NVCC/C compiler combination - broken</span></p><p style="margin:0px;font-stretch:normal;font-size:13px;line-height:normal;font-family:Monaco;background-color:rgba(0,0,0,0);"><span style="font-variant-ligatures:no-common-ligatures;">CMake Error at cmake/gmxManageGPU.cmake:291 (message):</span></p><p style="margin:0px;font-stretch:normal;font-size:13px;line-height:normal;font-family:Monaco;background-color:rgba(0,0,0,0);"><span style="font-variant-ligatures:no-common-ligatures;">  CUDA compiler does not seem to be functional.</span></p><p style="margin:0px;font-stretch:normal;font-size:13px;line-height:normal;font-family:Monaco;background-color:rgba(0,0,0,0);"> </p><p style="margin:0px;font-stretch:normal;font-size:13px;line-height:normal;font-family:Monaco;background-color:rgba(0,0,0,0);"> </p><p style="margin:0px;font-stretch:normal;font-size:13px;line-height:normal;font-family:Monaco;background-color:rgba(0,0,0,0);"><span style="font-variant-ligatures:no-common-ligatures;">-- Configuring incomplete, errors occurred!</span></p><div> </div><div><p style="margin:0px;font-stretch:normal;line-height:normal;background-color:rgba(0,0,0,0);"><span style="font-stretch:normal;line-height:normal;"><font face="Monaco"><font size="4">when I use</font></font></span><span style="font-family:helvetica;font-size:18px;font-stretch:normal;line-height:normal;">   </span><span style="font-family:monaco;font-size:18px;font-variant-ligatures:no-common-ligatures;">llvm-gcc/llvm-g++ or CC/C++ compilers</span><span style="font-family:helvetica;font-size:18px;font-stretch:normal;line-height:normal;">:</span></p><div> </div></div><div><p style="margin:0px;font-stretch:normal;font-size:13px;line-height:normal;font-family:Monaco;background-color:rgba(0,0,0,0);"><span style="font-variant-ligatures:no-common-ligatures;">c++ -v</span></p><p style="margin:0px;font-stretch:normal;font-size:13px;line-height:normal;font-family:Monaco;background-color:rgba(0,0,0,0);"><span style="font-variant-ligatures:no-common-ligatures;">Apple LLVM version 9.0.0 (clang-900.0.39.2)</span></p><p style="margin:0px;font-stretch:normal;font-size:13px;line-height:normal;font-family:Monaco;background-color:rgb(204,232,181);"><span style="font-variant-ligatures:no-common-ligatures;">Target: x86_64-apple-darwin17.5.0</span></p><p style="margin:0px;font-stretch:normal;font-size:13px;line-height:normal;font-family:Monaco;background-color:rgb(204,232,181);"><span style="font-variant-ligatures:no-common-ligatures;">Thread model: posix</span></p><p style="margin:0px;font-stretch:normal;font-size:13px;line-height:normal;font-family:Monaco;background-color:rgba(0,0,0,0);"><span style="font-variant-ligatures:no-common-ligatures;">InstalledDir: /Applications/Xcode.app/Contents/Developer/Toolchains/XcodeDefault.xctoolchain/usr/bin</span></p><p style="margin:0px;font-stretch:normal;font-size:13px;line-height:normal;font-family:Monaco;background-color:rgb(204,232,181);"><span style="font-variant-ligatures:no-common-ligatures;">Found CUDA installation: /usr/local/cuda, version unknown</span></p><p style="margin:0px;font-stretch:normal;font-size:18px;line-height:normal;font-family:Monaco;background-color:rgba(0,0,0,0);min-height:25px;"> </p><p style="margin:0px;font-stretch:normal;font-size:13px;line-height:normal;font-family:Monaco;background-color:rgba(0,0,0,0);"><span style="font-variant-ligatures:no-common-ligatures;">llvm-gcc -v</span></p><p style="margin:0px;font-stretch:normal;font-size:13px;line-height:normal;font-family:Monaco;background-color:rgba(0,0,0,0);"><span style="font-variant-ligatures:no-common-ligatures;">Apple LLVM version 9.0.0 (clang-900.0.39.2)</span></p><p style="margin:0px;font-stretch:normal;font-size:13px;line-height:normal;font-family:Monaco;background-color:rgb(204,232,181);"><span style="font-variant-ligatures:no-common-ligatures;">Target: x86_64-apple-darwin17.5.0</span></p><p style="margin:0px;font-stretch:normal;font-size:13px;line-height:normal;font-family:Monaco;background-color:rgb(204,232,181);"><span style="font-variant-ligatures:no-common-ligatures;">Thread model: posix</span></p><p style="margin:0px;font-stretch:normal;font-size:13px;line-height:normal;font-family:Monaco;background-color:rgba(0,0,0,0);"><span style="font-variant-ligatures:no-common-ligatures;">InstalledDir: /Applications/Xcode.app/Contents/Developer/Toolchains/XcodeDefault.xctoolchain/usr/bin</span></p><p style="margin:0px;font-stretch:normal;font-size:13px;line-height:normal;font-family:Monaco;background-color:rgb(204,232,181);"><span style="font-variant-ligatures:no-common-ligatures;">Found CUDA installation: /usr/local/cuda, version unknown</span></p><div> </div><div><span style="font-size:16px;">I can not find OpenMP:</span></div><div> </div><div><p style="margin:0px;font-stretch:normal;font-size:13px;line-height:normal;font-family:Monaco;background-color:rgba(0,0,0,0);"><span style="font-variant-ligatures:no-common-ligatures;">-- Could NOT find OpenMP_C (missing: OpenMP_C_FLAGS OpenMP_C_LIB_NAMES) (found version "1.0")</span></p><p style="margin:0px;font-stretch:normal;font-size:13px;line-height:normal;font-family:Monaco;background-color:rgba(0,0,0,0);"><span style="font-variant-ligatures:no-common-ligatures;">-- Could NOT find OpenMP_CXX (missing: OpenMP_CXX_FLAGS OpenMP_CXX_LIB_NAMES) (found version "1.0")</span></p><p style="margin:0px;font-stretch:normal;font-size:13px;line-height:normal;font-family:Monaco;background-color:rgba(0,0,0,0);"> </p><p style="margin:0px;font-stretch:normal;font-size:13px;line-height:normal;font-family:Monaco;background-color:rgba(0,0,0,0);"><span style="font-size:16px;"><span style="font-variant-ligatures:no-common-ligatures;">and when I do make:</span></span></p><p style="margin:0px;font-stretch:normal;font-size:13px;line-height:normal;font-family:Monaco;background-color:rgba(0,0,0,0);"> </p><p style="margin:0px;font-stretch:normal;font-size:13px;line-height:normal;font-family:Monaco;background-color:rgba(0,0,0,0);"><span style="font-variant-ligatures:no-common-ligatures;">[  3%] Building C object src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o</span></p><p style="margin:0px;font-stretch:normal;font-size:13px;line-height:normal;font-family:Monaco;background-color:rgba(0,0,0,0);"><span style="font-variant-ligatures:no-common-ligatures;">[  3%] Built target tng_io_obj</span></p><p style="margin:0px;font-stretch:normal;font-size:13px;line-height:normal;font-family:Monaco;color:rgb(94,52,255);background-color:rgba(0,0,0,0);"><span style="color:#000000;font-variant-ligatures:no-common-ligatures;">[  3%]</span><span style="color:#00f901;font-variant-ligatures:no-common-ligatures;"> </span><span style="font-variant-ligatures:no-common-ligatures;">Generating baseversion-gen.c</span></p><p style="margin:0px;font-stretch:normal;font-size:13px;line-height:normal;font-family:Monaco;color:rgb(94,52,255);background-color:rgba(0,0,0,0);"><span style="color:#000000;font-variant-ligatures:no-common-ligatures;">[  3%]</span><span style="color:#00f901;font-variant-ligatures:no-common-ligatures;"> </span><span style="font-variant-ligatures:no-common-ligatures;">Building NVCC (Device) object src/gromacs/CMakeFiles/libgromacs.dir/mdlib/nbnxn_cuda/libgromacs_generated_nbnxn_cuda.cu.o</span></p><p style="margin:0px;font-stretch:normal;font-size:13px;line-height:normal;font-family:Monaco;background-color:rgba(0,0,0,0);"><span style="font-variant-ligatures:no-common-ligatures;">/Users/&lt;user&gt;/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</span></p><p style="margin:0px;font-stretch:normal;font-size:13px;line-height:normal;font-family:Monaco;background-color:rgba(0,0,0,0);min-height:17px;"> </p><p style="margin:0px;font-stretch:normal;font-size:13px;line-height:normal;font-family:Monaco;background-color:rgba(0,0,0,0);"><span style="font-variant-ligatures:no-common-ligatures;">/Users/&lt;user&gt;/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</span></p><p style="margin:0px;font-stretch:normal;font-size:13px;line-height:normal;font-family:Monaco;background-color:rgba(0,0,0,0);min-height:17px;"> </p><p style="margin:0px;font-stretch:normal;font-size:13px;line-height:normal;font-family:Monaco;background-color:rgba(0,0,0,0);"><span style="font-variant-ligatures:no-common-ligatures;">2 errors detected in the compilation of "/var/folders/ls/_pffbhc9613d67c9jh2jhbyr0000gn/T//tmpxft_<span>0001457</span>e_<span>00000000-13</span>_nbnxn_cuda.compute_70.cpp1.ii".</span></p><p style="margin:0px;font-stretch:normal;font-size:13px;line-height:normal;font-family:Monaco;background-color:rgba(0,0,0,0);"><span style="font-variant-ligatures:no-common-ligatures;">CMake Error at libgromacs_generated_nbnxn_cuda.cu.o.Release.cmake:282 (message):</span></p><p style="margin:0px;font-stretch:normal;font-size:13px;line-height:normal;font-family:Monaco;background-color:rgba(0,0,0,0);"><span style="font-variant-ligatures:no-common-ligatures;">  Error generating file</span></p><p style="margin:0px;font-stretch:normal;font-size:13px;line-height:normal;font-family:Monaco;background-color:rgba(0,0,0,0);"><span style="font-variant-ligatures:no-common-ligatures;">  /Users/&lt;user&gt;/Downloads/gromacs-2018.1/build/src/gromacs/CMakeFiles/libgromacs.dir/mdlib/nbnxn_cuda/./libgromacs_generated_nbnxn_cuda.cu.o</span></p><p style="margin:0px;font-stretch:normal;font-size:13px;line-height:normal;font-family:Monaco;background-color:rgba(0,0,0,0);min-height:17px;"> </p><p style="margin:0px;font-stretch:normal;font-size:13px;line-height:normal;font-family:Monaco;background-color:rgba(0,0,0,0);min-height:17px;"> </p><p style="margin:0px;font-stretch:normal;font-size:13px;line-height:normal;font-family:Monaco;background-color:rgba(0,0,0,0);"><span style="font-variant-ligatures:no-common-ligatures;">make[2]: *** [src/gromacs/CMakeFiles/libgromacs.dir/mdlib/nbnxn_cuda/libgromacs_generated_nbnxn_cuda.cu.o] Error 1</span></p><p style="margin:0px;font-stretch:normal;font-size:13px;line-height:normal;font-family:Monaco;background-color:rgba(0,0,0,0);"><span style="font-variant-ligatures:no-common-ligatures;">make[1]: *** [src/gromacs/CMakeFiles/libgromacs.dir/all] Error 2</span></p><p style="margin:0px;font-stretch:normal;font-size:13px;line-height:normal;font-family:Monaco;background-color:rgba(0,0,0,0);"><span style="font-variant-ligatures:no-common-ligatures;">make: *** [all] Error 2</span></p><p style="margin:0px;font-stretch:normal;font-size:13px;line-height:normal;font-family:Monaco;background-color:rgba(0,0,0,0);"> </p></div></div></div></div><div style="font-size:15px;">-- </div><div style="font-size:15px;">Thanks,</div><div style="font-size:15px;">Vlad</div></div>