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

[Schulz, Roland]

Hi,

Intel GPUs require cluster size 4. AMD GPUs perform best with 8.
Does GROMACS recognize both GPUs (should be in the log file) if you compile with cluster size 4? If so you should be able to select which GPU it uses with the -gpuid command line argument. But I have never tried it with multiple vendors so I'm not sure it actually works.

Roland

> -----Original Message-----
> From: gromacs.org_gmx-users-bounces at maillist.sys.kth.se
> [mailto:gromacs.org_gmx-users-bounces at maillist.sys.kth.se] On Behalf Of
> Michael Williams
> Sent: Monday, February 18, 2019 6:32 PM
> To: gmx-users at gromacs.org
> Subject: Re: [gmx-users] Compile Gromacs with OpenCL for MacBook Pro
> with AMD Radeon Pro 560 GPU
> 
> Hi Roland,
> 
> Thank you for the reply. The file (nbnxn_ocl_kernel_pruneonly.clh) does
> exist in that folder, so I’m not sure why it isn’t being located. I’ve
> downloaded the latest versions of Gromacs, and I will try building them as
> soon as I can.
> 
> Is there any reason to specify -DGMX_OCL_NB_CLUSTER_SIZE=4 as
> mentioned in the install manual for Intel GPUs? Based on the output below,
> Gromacs seems to recognize the AMD GPU, although the laptop does also
> have an integrated Intel graphics chip. Thanks again,
> 
> 
> Mike
> 
> > On Feb 19, 2019, at 1:13 PM, Schulz, Roland <roland.schulz at intel.com>
> wrote:
> >
> > Hi,
> >
> > Does the nbnxn_ocl_kernel_pruneonly.clh file exist in the
> /Users/michael/.local/source/gromacs-2018.3/src/gromacs/mdlib/nbnxn_ocl
> folder?
> > When reporting errors you should always check with the latest version. The
> latest versions are 2019.1 and 2018.5.
> >
> > Roland
> >
> >> -----Original Message-----
> >> From: gromacs.org_gmx-users-bounces at maillist.sys.kth.se
> >> [mailto:gromacs.org_gmx-users-bounces at maillist.sys.kth.se] On Behalf
> >> Of Michael Williams
> >> Sent: Monday, February 18, 2019 5:08 PM
> >> To: gromacs.org_gmx-users <gromacs.org_gmx-users at maillist.sys.kth.se>
> >> Subject: [gmx-users] Compile Gromacs with OpenCL for MacBook Pro
> with
> >> AMD Radeon Pro 560 GPU
> >>
> >> 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
> >> --
> >> 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-request at 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-request at 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-request at gromacs.org.