How to install gromacs 5.1.5 with cuda 10.1

User discussions
1

GROMACS version: gromacs 5.1.5
GROMACS modification: Yes

Hello gromacs users,
I’ve tried to install the gromacs-5.1.5 version with cuda 10.1. But as originally the gromacs-5.1.5 version didn’t support cuda 10.1, I can’t install gromacs-5.1.5 version…
how can I install gromacs-5.1.5 version with cuda 10.1???
Is there any setting that I have to do?

Thank you for advance :)

2

Hi Jinyoung,

Indeed, there is no support for this, because gromacs will try to make some calls to CUDA10.1 that will not be supported.

Is there any specific reason why you need GROMACS 5.1.5? If you can, I recommend installing the latest, GROMACS2020.4 .

3

Because I need to use the g_mmpbsa external tool, I want to use the gromacs-5.1.5 with cuda 10.1 (in my system there is no cuda version below 10.0)

Although I used the gromacs-2019.4 version but the g_mmbpas supported ~ gromascs-5.1.x, I cannot run the g_mmpbsa tool with the output of gromacs-2019.4

4

You don’t need CUDA for this at all. You just need grompp to produce a compatible .tpr file.

5

Do you mean that I just generate the .tpr file with gromacs-5.1.5 version without cuda??
As below:
gmx grompp(from 5.1.5) -f input.mdp -c complex.gro(from gromacs-2019.4) -p topol.top(from gromacs-2019.4) -o output.tpr

6

That’s correct.

7

Thank you.:) It works!!!