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

[Mark Abraham]

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 <graether at 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.abraham at gmail.com<mailto:
> mark.j.abraham at 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-users at gromacs.org<mailto:gmx-users at gromacs.org>, "
> gromacs.org_gmx-users at maillist.sys.kth.se<mailto:
> gromacs.org_gmx-users at maillist.sys.kth.se>" <
> gromacs.org_gmx-users at maillist.sys.kth.se<mailto:
> gromacs.org_gmx-users at 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 <graether at uoguelph.ca<mailto:
> graether at 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
>
>
> --
>
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