[gmx-users] clFFT error on iMAC 2017, Gromacs 2019.2, Intel Core i5, GPU Radeon Pro 555 2GB

[Szilárd Páll]

Hi,

That unfortunately looks like Apple's OpenCL not playing well with the
clFFT OpenCL library.
Avoiding offloading PME to the GPU will allow using GPU acceleration, I
think. Can you please try to run a simulation manually and pass "-pme cpu"
on the command line?

Can you also please file a report with the above content on
redmine.gromacs.org so we can follow up and address the issue in a future
release?

Cheers,
--
Szilárd


On Thu, Apr 25, 2019 at 5:48 AM Duy Tran Phuoc <tranpduy87 at gmail.com> wrote:

> 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.
> --
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