[gmx-users] Thread, Multiple gpu, and sharing node

[Johnny Lu]

Dear Users,

Hi.

The system has about 3k atoms, and I used a rhombic dodecahedron box.

The node in the cluster has 2 sockets and 12 cores per socket. (24 sockets
in total)
It also has 4 gpu.

Will I waste cpu time, if I run with all 24 cores and assign 1 gpu to 3
cores?

Should I compile for mpi?

Alternatively, I can run with just 12 cores and assign 1 gpu to every 3
cores.
The remaining 12 cores and 2 gpu will be used by another user.

Which way is a more efficient use of time per cpu core?

Thank you.