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

Michael Williams michael.r.c.williams at gmail.com
Tue Feb 19 02:08:37 CET 2019

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,


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:
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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