Hi Mark, Thank-you for the suggestion. Not sure if I’ve hit a bit of a circular problem. Using Xcode clang and also a brew installed llvm I get this error during cmake:
-- 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") CMake Warning at cmake/gmxManageOpenMP.cmake:70 (message): The compiler you are using does not support OpenMP parallelism. This might hurt your performance a lot, in particular with GPUs. Try using a more recent version, or a different compiler. For now, we are proceeding by turning off OpenMP. Regards, Steffen On Aug 14, 2017, at 10:21 AM, Mark Abraham <mark.j.abra...@gmail.com<mailto:mark.j.abra...@gmail.com>> wrote: Hi, OK. That might be hard to work out how to fix, because I'm not sure we have a Mac+AMD machine around. My guess is that somehow the compilation in the driver assumes the use of xcode compilers, so that might be a thing for you to try. The file it can't find is one that is installed as part of GROMACS, but which is in a path that ought to be given to the OpenCL compiler with -I. Yet somehow that is lost. Mark On Mon, Aug 14, 2017 at 2:52 PM Steffen Graether <graet...@uoguelph.ca<mailto:graet...@uoguelph.ca>> wrote: Hi Mark, Here are the results for a few different runs: (1) gmx mdrun -v -deffnm md_0_1 -nb cpu Runs fine and completes (2) gmx mdrun -v -deffnm md_0_1 Gives a similar error message: ------------------------------------------------------- Program: gmx mdrun, version 2016.2 Source file: src/gromacs/gpu_utils/ocl_compiler.cpp (line 482) Function: cl_program gmx::ocl::compileProgram(FILE *, const std::string &, const std::string &, cl_context, cl_device_id, ocl_vendor_id_t) MPI rank: 0 (out of 2) Internal error (bug): Failed to compile NBNXN kernels for GPU #AMD Radeon HD - FirePro D500 Compute Engine Could not build OpenCL program, error was CL_INVALID_BUILD_OPTIONS For more information and tips for troubleshooting, please check the GROMACS website at http://www.gromacs.org/Documentation/Errors ------------------------------------------------------- (3) gmx mdrun -v -deffnm md_0_1 -gpu_id 0 Gives the same as (2) Regards, Steffen 1. Re: Recent successful compile on Mac Pro with OpenCL? Failing Test #20: MdrunTests (Mark Abraham) From: Mark Abraham <mark.j.abra...@gmail.com<mailto:mark.j.abra...@gmail.com><mailto: mark.j.abra...@gmail.com<mailto:mark.j.abra...@gmail.com>>> Subject: Re: [gmx-users] Recent successful compile on Mac Pro with OpenCL? Failing Test #20: MdrunTests Date: August 14, 2017 at 8:12:38 AM EDT To: gmx-us...@gromacs.org<mailto:gmx-us...@gromacs.org><mailto:gmx-us...@gromacs.org>, " gromacs.org_gmx-users@maillist.sys.kth.se<mailto:gromacs.org_gmx-users@maillist.sys.kth.se><mailto: gromacs.org_gmx-users@maillist.sys.kth.se<mailto:gromacs.org_gmx-users@maillist.sys.kth.se>>" < gromacs.org_gmx-users@maillist.sys.kth.se<mailto:gromacs.org_gmx-users@maillist.sys.kth.se><mailto: gromacs.org_gmx-users@maillist.sys.kth.se<mailto:gromacs.org_gmx-users@maillist.sys.kth.se>>> Hi, That's a bit mysterious, because we check that that works in our automated testing. If running a simulation works then everything is fine, but it's possible the same error arises. Can you try that, please, and report back? Mark On Fri, 11 Aug 2017 23:48 Steffen Graether <graet...@uoguelph.ca<mailto:graet...@uoguelph.ca><mailto: graet...@uoguelph.ca<mailto:graet...@uoguelph.ca>>> wrote: Hi, I am trying to compile GROMACS 2016.3 on a Mac Pro (Late 2013) running macOS 10.12.6. I can get it to compile fine and it can run my own simulation fine on CPU only, but I am having difficulty getting to work with the GPU (FirePro D500). Used cmake .. -DGMX_BUILD_OWN_FFTW=ON -DGMX_GPU=on -DGMX_USE_OPENCL=on -DREGRESSIONTEST_DOWNLOAD=ON Tried both clang (version 8) and gcc (version 7), also tried 2016.2 but I always get this error from Test #20: MdrunTests: ******* Compilation of source file /Users/graether/Downloads/tmp/gromacs-2016.3/src/gromacs/mdlib/nbnxn_ocl/ nbnxn_ocl_kernels.cl failed! -- Used build options: -DWARP_SIZE_TEST=64 -D_AMD_SOURCE_ -DGMX_OCL_FASTGEN -DEL_CUTOFF -DEELNAME=_ElecCut -DLJ_COMB_GEOM -DVDWNAME=_VdwLJCombGeom -DCENTRAL=22 -DNBNXN_GPU_NCLUSTER_PER_SUPERCLUSTER=8 -DNBNXN_GPU_CLUSTER_SIZE=8 -DNBNXN_GPU_JGROUP_SIZE=4 -DNBNXN_MIN_RSQ=3.82e-07f -DIATYPE_SHMEM -cl-fast-relaxed-math -I/Users/graether/Downloads/tmp/gromacs-2016.3/src/gromacs/mdlib/nbnxn_ocl --------------LOG START--------------- <program source>:61:10: fatal error: 'nbnxn_ocl_kernels.clh' file not found #include FLAVOR_LEVEL_GENERATOR ^ <program source>:49:36: note: expanded from macro 'FLAVOR_LEVEL_GENERATOR' #define FLAVOR_LEVEL_GENERATOR "nbnxn_ocl_kernels.clh" ^ ---------------LOG END---------------- ------------------------------------------------------- Program: mdrun-test, version 2016.3 Source file: src/gromacs/gpu_utils/ocl_compiler.cpp (line 482) Function: _cl_program* gmx::ocl::compileProgram(FILE*, const string&, const string&, cl_context, cl_device_id, ocl_vendor_id_t) Internal error (bug): Failed to compile NBNXN kernels for GPU #AMD Radeon HD - FirePro D500 Compute Engine Could not build OpenCL program, error was CL_BUILD_PROGRAM_FAILURE For more information and tips for troubleshooting, please check the GROMACS website at http://www.gromacs.org/Documentation/Errors ****** All the other tests are successful. Regards, Steffen -- -- 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<mailto: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<mailto: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.