[gmx-developers] gromacs memory footprint

Dimitris Dellis ntelll at gmail.com
Fri Aug 8 09:07:18 CEST 2014

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 : 

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.

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