[gmx-users] IMAC enable GPU problem

[Benson Muite]

Hi,

It is unlikely that a homebrew build has OpenCL enabled. You will likely need to build it from source. A number of people have built it for Mac, but you might have to figure out how to get OpenCL support:

https://support.apple.com/en-us/HT202823

As a first step, check that the quick and dirty build instructions work:

http://manual.gromacs.org/documentation/current/install-guide/index.html#quick-and-dirty-installation

Then, to get a GPU enabled build, perhaps try:

tar xfz gromacs-2018.4.tar.gz
cd gromacs-2018.4
mkdir build
cd build
cmake .. -DGMX_BUILD_OWN_FFTW=ON -DREGRESSIONTEST_DOWNLOAD=ON -DGMX_GPU=on -DGMX_USE_OPENCL=on
make
make check
sudo make install
source /usr/local/gromacs/bin/GMXRC

Benson

On 11/21/18 12:53 PM, Jiyong Su wrote:

Dear Gromacs,
I installed gromacs 2018.4 on my IMAC by homebrew.
However, I could not enable GPU. There is a Radeon Pro 570 4096 MB graphic cared in this mac. Please tell me how to enable this GPU.


GROMACS version:    2018.3
Precision:          single
Memory model:       64 bit
MPI library:        thread_mpi
OpenMP support:     disabled
GPU support:        disabled
SIMD instructions:  SSE4.1
FFT library:        fftw-3.3.8-sse2
RDTSCP usage:       enabled
TNG support:        enabled
Hwloc support:      disabled
Tracing support:    disabled
Built on:           2018-08-25 18:45:39
Built by:           brew at Sierra.local<mailto:brew at Sierra.local> [CMAKE]
Build OS/arch:      Darwin 16.7.0 x86_64
Build CPU vendor:   Intel
Build CPU brand:    Intel(R) Xeon(R) CPU           X5570  @ 2.93GHz
Build CPU family:   6   Model: 26   Stepping: 4
Build CPU features: apic clfsh cmov cx8 cx16 intel lahf mmx msr nonstop_tsc popcnt pse rdtscp sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic
C compiler:         /usr/local/Homebrew/Library/Homebrew/shims/mac/super/clang AppleClang 9.0.0.9000039
C compiler flags:    -msse4.1    -Wno-unknown-pragmas  -DNDEBUG
C++ compiler:       /usr/local/Homebrew/Library/Homebrew/shims/mac/super/clang++ AppleClang 9.0.0.9000039
C++ compiler flags:  -msse4.1    -std=c++11  -Wno-unknown-pragmas  -DNDEBUG



Best regards,


Jiyong Su