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 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" ^ ---------------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? 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.