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

Duy Tran Phuoc tranpduy87 at gmail.com
Thu Apr 25 05:47:41 CEST 2019

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
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
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

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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