Hi, Thanks again for the testing and feedback.
On Wed, Jan 3, 2018 at 11:52 AM Yongchul Chung <ch...@northwestern.edu> wrote: > Well, celebrated too soon. I received the following error message during > "make check" step. > > > > NOTE: The GPU has >25% less load than the CPU. This imbalance causes > > performance loss. > > > Core t (s) Wall t (s) (%) > > Time: 0.034 0.034 100.0 > > (ns/day) (hour/ns) > > Performance: 53.584 0.448 > Clearly this test ran on a GPU... > Opened > > /Users/ygchung/Desktop/codes/gromacs/build/src/programs/mdrun/tests/Testing/Temporary/PmeTest_ReproducesEnergies_spc-and-methanol_PmeAuto.edr > as single precision energy file > > Reading energy frame 20 time 0.020 Reading file > > /Users/ygchung/Desktop/codes/gromacs/build/src/programs/mdrun/tests/Testing/Temporary/PmeTest_ReproducesEnergies.tpr, > VERSION 2018-rc1-dev-20180103-871f2f460-unknown (single precision) > > Can not increase nstlist because an NVE ensemble is used > > Using 1 MPI thread > > 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/ygchung/Desktop/codes/gromacs/src/gromacs/mdlib/nbnxn_ocl/ > nbnxn_ocl_kernels.cl failed! > > -- Used build options: -DWARP_SIZE_TEST=64 -D_AMD_SOURCE_ > -DGMX_OCL_FASTGEN_ADD_TWINCUT -DEL_EWALD_ANA -DEELNAME=_ElecEw > -DVDWNAME=_VdwLJ -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 > -I/Users/ygchung/Desktop/codes/gromacs/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" > > ^ > Yet somehow this file was not found shortly afterwards. It's clearly being told to look in the right place (from the -I flag in the build options). That looks to me like an issue in the OpenCL driver / runtime. I see you're using the latest Mac version, but perhaps trying to update the OpenCL things will help with a more stable setup. Mark ---------------LOG END---------------- > > > ------------------------------------------------------- > > Program: mdrun-test, version 2018-rc1-dev-20180103-871f2f460-unknown > > Source file: src/gromacs/gpu_utils/ocl_compiler.cpp (line 502) > > 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 > > > For more information and tips for troubleshooting, please check the GROMACS > > website at http://www.gromacs.org/Documentation/Errors > > ------------------------------------------------------- > > > Start 33: MdrunMpiTests > > 33/39 Test #33: MdrunMpiTests .................... Passed 2.69 sec > > Start 34: regressiontests/simple > > 34/39 Test #34: regressiontests/simple ........... Passed 2.33 sec > > Start 35: regressiontests/complex > > 35/39 Test #35: regressiontests/complex .......... Passed 53.42 sec > > Start 36: regressiontests/kernel > > 36/39 Test #36: regressiontests/kernel ........... Passed 32.33 sec > > Start 37: regressiontests/freeenergy > > 37/39 Test #37: regressiontests/freeenergy ....... Passed 5.70 sec > > Start 38: regressiontests/pdb2gmx > > 38/39 Test #38: regressiontests/pdb2gmx .......... Passed 15.66 sec > > Start 39: regressiontests/rotation > > 39/39 Test #39: regressiontests/rotation ......... Passed 3.10 sec > > > 97% tests passed, 1 tests failed out of 39 > > > Label Time Summary: > > GTest = 19.86 sec*proc (33 tests) > > IntegrationTest = 18.38 sec*proc (3 tests) > > MpiTest = 2.73 sec*proc (3 tests) > > UnitTest = 1.48 sec*proc (30 tests) > > > Total Test time (real) = 132.48 sec > > > The following tests FAILED: > > 32 - MdrunTests (Failed) > > Errors while running CTest > > make[3]: *** [CMakeFiles/run-ctest-nophys] Error 8 > > make[2]: *** [CMakeFiles/run-ctest-nophys.dir/all] Error 2 > > make[1]: *** [CMakeFiles/check.dir/rule] Error 2 > > make: *** [check] Error 2 > > > > > On Wed, Jan 3, 2018 at 7:42 PM, Yongchul Chung <ch...@northwestern.edu> > wrote: > > > Thanks, I have successfully installed the release-2018 version of GROMACS > > on Macbook Pro 2017 HighSierra. > > > > > > On Tue, Jan 2, 2018 at 1:43 PM, Mark Abraham <mark.j.abra...@gmail.com> > > wrote: > > > >> Hi, > >> > >> Thanks, we have found and prepared a fix for an issue that looks very > >> similar (https://gerrit.gromacs.org/#/c/7400). Apparently the Mac > OpenCL > >> compilation cannot tolerate any extra spaces in the command used to > >> compile > >> the kernels used on the device. > >> > >> You could either compile GROMACS without OpenCL support for now, or if > you > >> would like to see if we have fixed the issue for you, that link enables > >> you > >> to download a tarball that contains the fix! We'd love to hear that it > >> works. > >> > >> Mark > >> > >> On Mon, Jan 1, 2018, 20:05 Yongchul Chung <ch...@northwestern.edu> > wrote: > >> > >> > I am trying to install the latest GROMACS on Macbook Pro 2017 15-inch > >> (High > >> > Sierra) and got the following error message when issuing "make" > command > >> > during the installation steps. > >> > > >> > My command for cmake was: cmake .. -DGMX_BUILD_OWN_FFTW=ON > >> > -DREGRESSIONTEST_DOWNLOAD=ON -DGMX_GPU=ON -DGMX_USE_OPENCL=ON > >> > > >> > Thanks in advance for the help. > >> > > >> > [ 91%] Building CXX object > >> > > >> > src/gromacs/CMakeFiles/libgromacs.dir/mdlib/nbnxn_ocl/nbnxn_ > >> ocl_data_mgmt.cpp.o > >> > > >> > In file included from > >> > > >> > /Users/ygchung/Desktop/codes/gromacs-2018-rc1/src/gromacs/md > >> lib/nbnxn_ocl/nbnxn_ocl_data_mgmt.cpp:54: > >> > > >> > In file included from > >> > > >> > /Users/ygchung/Desktop/codes/gromacs-2018-rc1/src/gromacs/gp > >> u_utils/oclutils.h:46: > >> > > >> > In file included from > >> > > >> > /Users/ygchung/Desktop/codes/gromacs-2018-rc1/src/gromacs/gp > >> u_utils/gmxopencl.h:61: > >> > > >> > In file included from > >> > /System/Library/Frameworks/OpenCL.framework/Headers/opencl.h:16: > >> > > >> > In file included from > >> > /System/Library/Frameworks/OpenCL.framework/Headers/gcl.h:23: > >> > > >> > */usr/include/dispatch/dispatch.h:38:45: **error: **expected value in > >> > expression* > >> > > >> > #if !defined(HAVE_UNISTD_H) || HAVE_UNISTD_H > >> > > >> > * ^* > >> > > >> > 1 error generated. > >> > > >> > make[2]: *** > >> > > >> > [src/gromacs/CMakeFiles/libgromacs.dir/mdlib/nbnxn_ocl/ > >> nbnxn_ocl_data_mgmt.cpp.o] > >> > Error 1 > >> > > >> > make[1]: *** [src/gromacs/CMakeFiles/libgromacs.dir/all] Error 2 > >> > > >> > make: *** [all] Error 2 > >> > -- > >> > 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-requ...@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-requ...@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? 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