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

[Duy Tran Phuoc]

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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[gmx-users] Compiling GROMACS 5.0.5 on Fujitsu PRIMEHPC FX-10

[Duy Tran Phuoc]

Hi everyone,
I try to compile GROMACS 5.0.5 on Fujitsu PRIMEHPC FX-10 with the command
from installation instruction page
http://www.gromacs.org/Documentation/Installation_Instructions_5.0#linear-algebra-libraries
I use the Fujitsu compiler with the custom build toolchain as suggestion
from the GROMACS webpage.
The command is:
  ~/software/cmake/bin/cmake ../
-DCMAKE_INSTALL_PREFIX=/home/k0055/k005503/software/gromacs  -DGMX_MPI=ON
-DCMAKE_TOOLCHAIN_FILE=../cmake/Platform/Toolchain-Fujitsu-Sparc64-mpi.cmake
-DCMAKE_PREFIX_PATH=/usr/local/fftw/3.3 -DGMX_BUILD_MDRUN_ONLY=ON
-DGMX_RELAXED_DOUBLE_PRECISION=ON


But unfortunately, I got this message after running make.

../../lib/libgromacs_mdrun_mpi_d.a(tpi.c.o): In function `do_tpi':
tpi.c:(.text+0x2130): undefined reference to
`gmx_simd_check_and_reset_overflow'
make[2]: *** [bin/mdrun_mpi_d] Error 1
make[1]: *** [src/programs/CMakeFiles/mdrun.dir/all] Error 2
make: *** [all] Error 2


Is there any suggestion on this problem? Thank you a lot.
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