[gmx-users] continuing a MD simulation on different architectures

[andrea spitaleri]

Hi,
thanks for the answer. One thing: what do you mean for "but not binary identical"?
>From the manual mdrun says:
"The only disadvantage of dynamic load balancing is that runs are no longer binary reproducible, but
in most cases this is not important"

this sentence is also not very clear to me.

thanks in advance

Regards

andrea


Berk Hess wrote:
> Hi,
> 
> As mdrun will tell you in stderr and md.log when you try continuing,
> you will have exact continuation, but not binary identical (which you would
> not have anyhow if you use dynamic load balancing).
> Exact continuation mean perfect physical and chemical reliability.
> 
> Berk
> 
> 
>> Date: Thu, 2 Apr 2009 13:28:21 +0200
>> From: spitaleri.andrea at hsr.it
>> To: gmx-users at gromacs.org
>> Subject: [gmx-users] continuing a MD simulation on different architectures
>>
>> Dear all,
>> is there any problem to continue (extend) a simulation using a different architecture hardware?
>> I have a set of simulations coming from xt4 and xt5 architecture (eepc and csc clusters) and I would
>> like to extend the simulation step on my cluster (intel) using the previous cpt file and generating
>> the new tpr on my cluster. I did it and it runs, however I was wondering about the physical and
>> chemical reliability.
>>
>> thanks in advance
>>
>> Regards
>>
>> andrea
>>
>> --
>> -------------------------------
>> Andrea Spitaleri PhD
>> Dulbecco Telethon Institute
>> c/o DIBIT Scientific Institute
>> Biomolecular NMR, 1B4
>> Via Olgettina 58
>> 20132 Milano (Italy)
>> http://biomolecularnmr.ihsr.dom/
>> Tel: 0039-0226434348/5622/3497/4922
>> Fax: 0039-0226434153
>> -------------------------------
>>
>> -----------------------------------------------------------------
>>
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-- 
-------------------------------
Andrea Spitaleri PhD
Dulbecco Telethon Institute
c/o DIBIT Scientific Institute
Biomolecular NMR, 1B4
Via Olgettina 58
20132 Milano (Italy)
http://biomolecularnmr.ihsr.dom/
Tel: 0039-0226434348/5622/3497/4922
Fax: 0039-0226434153
-------------------------------

-----------------------------------------------------------------

La tua mano puo' lasciare un segno importante.
Dona il tuo 5 per mille al San Raffaele di Milano.

E' SEMPLICE E NON COSTA NULLA.
Basta indicare nell'apposito riquadro della dichiarazione dei redditi "Finanziamento della ricerca sanitaria"
il codice fiscale della Fondazione Centro S. Raffaele del Monte Tabor:
03 06 42 80 153 e ricordarsi di firmare.
Per saperne di piu':  5permille at hsr.it o vai sul sito  http://www.5xmille.org.