Cmake problem

GROMACS version:2021.1
GROMACS modification: No

Hi, iam new to gromacs world,
i have problem with cmake that iam using it to run GMX on GPU, it is not accepting to turn GPU=ON as well as OPENMP=ON
please help

gmx2021 should use -DGMX_GPU=CUDA

I installed NAVIDIA-CUDA already, but Cmake is not capable to turn GPU=ON or any things that related to the acceleration of GMX. CMAKELIST.TXT refuses to be modified when I type -DGMX_GPU=ON it said “incorrect value try to use -DGMX_GPU=off, cuda, openCL”


as the previous comment (and error message) suggests you should specify -DGMX_GPU=CUDA, not =ON. This changed in a recent version.


Ok I see thank you

What about OPENMP=ON, its not working either

I believe that you should not need to specify that. OpenMP parallelization is usually detected automatically according to the installation guide.