[gmx-users] some hardware questions

Thomas Evangelidis tevang3 at gmail.com
Wed May 2 12:17:36 CEST 2012

For CPU performance comparison look at:


for each CPU look at the statistics for floating point operations, namely
for SPECfp_base2006 score for the programs of interest (GAMESS, GROMACS,
NAMD, etc.).

For graphics cards you can look at the same site for GPU availability and


On 2 May 2012 12:51, melichercik <melichercik at nh.cas.cz> wrote:

> Hi people,
> we plan to buy some computer mostly for gromacs, so I want to ask you for
> some hints. I'd tried to do some research, but no success. :(
> Have someone ever compared AMD Bulldozer and Sandy/Ivy Bridge
> architectures? Are there planed any optimizations in gmx core in asm parts?
> (if there are need).
> Most interesting for me whould be to compare FX-8150 and i5-2550, I7-2600,
> i7-3570K or i7-3770 processors.
> GPGPU - are there some real plans for supporting Radeon GPUs? Because
> OpenMP 3.x supports them - but I don't have any idea how complicate is to
> use newer OpenMP in GMX (and another work about it).
> And are there bigger differences (if someone knows) in use 1 Gbps onboard
> NIC vs. "better"? add-on NIC cards e.g. Intel Pro/1000 CT or similar? In
> MPI calculations with use 4 to 8 cores per computing node.
> Thanks a lot.
> Milan Melichercik
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Thomas Evangelidis

PhD student

Biomedical Research Foundation, Academy of Athens

4 Soranou Ephessiou , 115 27 Athens, Greece

email: tevang at bioacademy.gr

          tevang3 at gmail.com

website: https://sites.google.com/site/thomasevangelidishomepage/
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