[gmx-users] some hardware questions

[Szilárd Páll]

On Wed, May 2, 2012 at 12:17 PM, Thomas Evangelidis <tevang3 at gmail.com>wrote:

> For CPU performance comparison look at:
>
> www.spec.org/cpu2006/results
>
> 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.).
>

That's not bad as a reference, but a) it doesn't use the latest GROMACS
version b) it shows performance one a single input with some settings that
will not reflect the production settings for everyone.


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

Memory doesn't matter (much).

Cheers,
--
Szilárd


> HTH,
> Thomas
>
>
>
> 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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