Hi, Recently I compile new 2019.2 on the new iMAC with GPU Radeon Pro 555 2GB. Below is the compilation: ``` curl http://ftp.gromacs.org/pub/gromacs/gromacs-2019.2.tar.gz --output gromacs-2019.2.tar.gz tar -xvzf gromacs-2019.2.tar.gz mkdir ~/gromacs cd ~/gromacs-2019.2 mkdir build cd build ~/cmake/bin/cmake ../ -DGMX_MPI=ON -DGMX_GPU=ON -DGMX_CLANG_CUDA=ON -DGMX_USE_OPENCL=ON -DGMX_FFT_LIBRARY=fftpack -DGMX_SIMD=AVX2_256 -DCMAKE_INSTALL_PREFIX=~/gromacs make -j 4 make install ``` The same situation for fftw3 compile by GROMACS. When I run MD with GPU, the simulation is unstable comparing to the normal all-on-CPU.
I came back to make check to check my compilation, below is output: ``` 93% tests passed, 3 tests failed out of 40 Label Time Summary: GTest = 156.88 sec*proc (40 tests) IntegrationTest = 60.77 sec*proc (5 tests) MpiTest = 1.92 sec*proc (3 tests) SlowTest = 37.90 sec*proc (1 test) UnitTest = 58.21 sec*proc (34 tests) Total Test time (real) = 157.81 sec The following tests FAILED: 29 - GmxPreprocessTests (Timeout) 37 - MdrunTests (Failed) 40 - MdrunMpiTests (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 ``` All the failed tests show the error as below: ``` Program: mdrun-mpi-test, version 2019.2 Source file: src/gromacs/ewald/pme-gpu-3dfft-ocl.cpp (line 62) Function: void handleClfftError(clfftStatus, const char *) Internal error (bug): clFFT execution failure: -57 For more information and tips for troubleshooting, please check the GROMACS website at http://www.gromacs.org/Documentation/Errors ``` Any suggestion whether this is a bug or something else? Thank you a lot for consideration. Tran Phuoc Duy. Tokyo Institute of Technology. -- 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.