[gmx-developers] gromacs memory footprint

[Dimitris Dellis]

Hi
Is there any way to estimate the required memory per proc for MPI runs 
as function of atoms, cores etc ?
(aware of the estimation here : 
http://www.csc.fi/english/research/sciences/chemistry/courses/cg-2009/berk_csc.pdf)

For a system of ~120k atoms with PME, gromacs-4.6 pure MPI, verlet, rc 
1.2 nm,
the memory footprint of all except master procs is nearly constant
when running with 16-1024 cores/1-64 nodes, (70 -->54 MB/proc).
In a ~3M atoms system with RF, memory/proc decreases to ~half (43%) 
going from 16 to 2048 cores.