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.