[gmx-users] Scaling/performance on Gromacs 4

Szilárd Páll szilard.pall at cbr.su.se
Fri Mar 16 11:54:49 CET 2012

Hi Sara,

The bad performance you are seeing is most probably caused by the
combination of the new AMD "Interlagos" CPUs, compiler, operating
system and it is very likely the the old Gromacs version also

In practice these new CPUs don't perform as well as expected, but that
is partly due to compilers and operating systems not having full
support for the new architecture. However, based on the quite
extensive benchmarking I've done, the with such a large system should
be considerably better than what your numbers show.

This is what you should try:
- compile Gromacs with gcc 4.6 using the "-march=bdver1" optimization flag;
- have at least 3.0 or preferably newer Linux kernel;
- if you're not required to use 4.0.x, use 4.5.

Note that you have to be careful with drawing conclusions from
benchmarking on small number of cores with large systems; you will get
artifacts from caching effects.

And now a bit of fairly technical explanation, for more details ask Google ;)

The machine you are using has AMD Interlagos CPUs based on the
Bulldozer micro-architecture. This is a new architecture, a departure
from previous AMD processors and in fact quite different from most
current CPUs. "Bulldozer cores" are not the traditional physical
cores. In fact the hardware unit is the "module" which consists of two
"half cores" (at least when it comes to floating point units). and
enable a special type of multithreading called "clustered
multithreading". This is slightly similar to the Intel cores with


On Mon, Feb 20, 2012 at 5:12 PM, Sara Campos <srrcampos at gmail.com> wrote:
> Dear GROMACS users
> My group has had access to a quad processor, 64 core machine (4 x Opteron
> 6274 @ 2.2 GHz with 16 cores)
> and I made some performance tests, using the following specifications:
> System size: 299787 atoms
> Number of MD steps: 1500
> Electrostatics treatment: PME
> Gromacs version: 4.0.4
> Command ran: mpirun -ssi rpi tcp C mdrun_mpi ...
> #CPUS          Time (s)   Steps/s
> 64             195.000     7.69
> 32             192.000     7.81
> 16             275.000     5.45
> 8              381.000     3.94
> 4              751.000     2.00
> 2             1001.000     1.50
> 1             2352.000     0.64
> The scaling is not good. But the weirdest is the 64 processors performing
> the same as 32. I see the plots from Dr. Hess on the GROMACS 4 paper on JCTC
> and I do not understand why this is happening. Can anyone help?
> Thanks in advance,
> Sara
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