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

Johnny Lu johnny.lu128 at gmail.com
Tue Aug 18 19:40:31 CEST 2015

Dear Users,


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

Should I compile for mpi?

Alternatively, I can run with just 12 cores and assign 1 gpu to every 3
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.

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