[gmx-users] Recent successful compile on Mac Pro with OpenCL? Failing Test #20: MdrunTests

[Steffen Graether]

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