[gmx-users] Compile Gromacs with OpenCL for MacBook Pro with AMD Radeon Pro 560 GPU

[Szilárd Páll]

We had some issues with the OS X OpenCL compilers being "special" and not
accepting standard ways of passing include arguments.

Can you try editing the
src/gromacs/gpu_utils/gpu_utils_ocl.cpp
file and replace "#ifdef __APPLE__" with "#if 0", compile the code and see
if that works?

--
Szilárd


On Tue, Feb 19, 2019 at 2:08 AM Michael Williams <
michael.r.c.williams at gmail.com> wrote:

> Hi, I’ve been trying to build Gromacs 2018.3 on my MacBook Pro (in OSX
> 10.14.3). I saw online (https://redmine.gromacs.org/issues/2369 <
> https://redmine.gromacs.org/issues/2369>) that Gromacs with GPU support
> via OpenCL was found to work a similar computer, but I have not had any
> luck. Is there a way to see what settings (compiler, CMake variables, etc)
> were used for that build? Or if anyone has any suggestions, I’d be very
> grateful. Thanks for your help,
>
> Mike
>
> The errors that I have been getting while running “make check” look like:
>
>
> 1 GPU auto-selected for this run.
> Mapping of GPU IDs to the 1 GPU task in the 1 rank on this node:
>   PP:0
> Compilation of source file
> /Users/michael/.local/source/gromacs-2018.3/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 -DGMX_NBNXN_PRUNE_KERNEL_J4_CONCURRENCY=4
> -DNBNXN_MIN_RSQ=3.82e-07f -DIATYPE_SHMEM -cl-fast-relaxed-math
> -cl-denorms-are-zero
> -I/Users/michael/.local/source/gromacs-2018.3/src/gromacs/mdlib/nbnxn_ocl
> --------------LOG START---------------
> <program source>:80:10: fatal error: 'nbnxn_ocl_kernel_pruneonly.clh' file
> not found
> #include "nbnxn_ocl_kernel_pruneonly.clh"
>          ^
> ---------------LOG END----------------
>
> -------------------------------------------------------
> Program:     mdrun-test, version 2018.3
> Source file: src/gromacs/gpu_utils/ocl_compiler.cpp (line 507)
> Function:    cl_program gmx::ocl::compileProgram(FILE *, const std::string
> &, const std::string &, cl_context, cl_device_id, ocl_vendor_id_t)
>
> Internal error (bug):
> Failed to compile NBNXN kernels for GPU #AMD Radeon Pro 560 Compute Engine
>   Could not build OpenCL program, error was CL_BUILD_PROGRAM_FAILURE
> --
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