Run the GROMACS using GPU in mac os

User discussions
1

GROMACS version: 2020.2
GROMACS modification: No

When I run the GROMACS using GPU on my laptop, macbook pro 16inch (5500M), it always fails.

I think this problem is gpu related one, because when I run the GROMACS only using the CPU, there was no error.

I really want to run it using GPU, but I don’t know how to solve this problem.

During the installation, i performed the “make check”, and then

Several errors including Mpi and mdrun test are occurred.

Also, when I run the gromacs,
I always see this sentence,
“ Water molecule starting at atom #### can not be settled”

Is it a problem originated in my laptop?

Or is there any way to solve it ?

GPU: radeon 5500M
Mac os version: catalina 10.15.5

Thanks

Jongseo

2

you should try to check whether the GPU option was activated during installation. Run gmx pdb2gmx and you will get the details

3

I can reproduce this error. Both on a 2019 iMac and a 2018 MacBookPro under Catalina. Compilation with CPU works fine and passes all the tests. Compiling with GPU/OpenCL support work but fails several tests including mdrun. Problems arise both with Clang and GCC-9 as compilers. Radeon Pro Vega 48 on the iMac and Radeon 560X on the MacBook Pro.

4

I tried with my macbook pro(32GB, Radeon Pro 560X, 4GB memory) with the following command:
cmake … -DGMX_BUILD_OWN_FFTW=ON -DREGRESSIONTEST_DOWNLOAD=ON -DGMX_GPU=OpenCL -DCMAKE_C_COMPILER=clang -DCMAKE_CXX_COMPILER=clang++

when doing make check, I saw the following error:
82% tests passed, 13 tests failed out of 71

Label Time Summary:
GTest = 25.93 secproc (65 tests)
IntegrationTest = 7.50 secproc (18 tests)
MpiTest = 1.35 secproc (8 tests)
SlowTest = 12.24 secproc (8 tests)
UnitTest = 6.19 sec*proc (39 tests)

Total Test time (real) = 96.45 sec

The following tests FAILED:
20 - EwaldUnitTests (Failed)
53 - MdrunOutputTests (Failed)
54 - MdrunModulesTests (Failed)
55 - MdrunIOTests (Failed)
56 - MdrunTests (Failed)
57 - MdrunPmeTests (Failed)
58 - MdrunNonIntegratorTests (Failed)
60 - MdrunMpiTests (Failed)
61 - MdrunMpiPmeTests (Failed)
66 - GmxapiExternalInterfaceTests (Failed)
68 - regressiontests/complex (Failed)
69 - regressiontests/freeenergy (Failed)
71 - regressiontests/essentialdynamics (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
make: *** [check] Error 2