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