[gmx-users] No scale up beyond 4 processors for 240000 atom system

[maria goranovic]

Hello,

I was wondering what the scale up was with GROMACS 3.3.1 on 8 or 16
processors. Here are my benchmarks:

Hardware: Dell PowerEdge 2950, 2x 2,66Ghz Intel Woodcrest CPUs, 8 GB Ram, 2x
Gigabit Ethernet

GROMACS 3.3.1: 240000 atoms, PME, 1.0 nm real cutoff

processors   ns/day
1       0.141
2       0.253
4       0.409
8       0.232
16      0.107


Do I need to recompile with some other options ? Or is this the best I can
get ? Will another type of network improve performance ? It seems
communication is the rate limiting step for 8 or 16 cores ?

Thank you for the help,

-Maria


-- 
Maria G.
Technical University of Denmark
Copenhagen
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