[gmx-users] different checkpoint from remd after crash

[andrea spitaleri]

Hi,

unfortunately state_prev.cpt are different too (checked with gmxcheck). So, the only way to restart 
is the old fashion?

thanks

and

On 04/19/2013 04:13 PM, Mark Abraham wrote:
> This is part of what state_prev.cpt is for - if only some of the new .cpt
> files have made it to disk, you still have a full set of matching .cpt
> files, but not with consistent names. Use gmxcheck to see the times.
>
> Mark
>
>
> On Fri, Apr 19, 2013 at 3:24 PM, andrea spitaleri
> <spitaleri.andrea at hsr.it>wrote:
>
>> Hi there,
>>
>> I am performing a remd (8 replica) using gromacs-4.5.3
>> Unfortunately, the job crashed for a problem with our cluster. We
>> attempted to restart the simulation using the checkpoint files, but two on
>> the eight have different time frame.
>> To restart the simulation, I used the old feature of tpbconv, i.e. cut the
>> all trr files to the same time, regenerate new tpr files from them.
>>
>> I am wondering whether there is a smart way to proceed in that situation,
>> i.e. generate a new checkpoint file from the trr.
>>
>> thanks in advance
>>
>> and
>>
>> --
>> ------------------------------**------------------------------**-
>> Andrea Spitaleri PhD
>> Dulbecco Telethon Institute c/o Fondazione Centro San Raffaele
>> Centro di Genomica Traslazione e Bioinformatica
>> Biomolecular NMR Laboratory Dibit2 Basilica 3A2
>> Via Olgettina 58
>> 20132 Milano
>> Italy
>> Tel: 0039-0226434348
>> Fax: 0039-0226434153
>> http://sites.google.com/site/**andreaspitaleri/<http://sites.google.com/site/andreaspitaleri/>
>> http://biomolnmr.org/
>> http://www.linkedin.com/in/**andreaspitaleri<http://www.linkedin.com/in/andreaspitaleri>
>> ------------------------------**------------------------------**-
>> ------------------------------**------------------------------**
>> --------------
>> LA TUA CURA E' SCRITTA NEL TUO DNA. AL SAN RAFFAELE LA STIAMO REALIZZANDO.
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-- 
-------------------------------------------------------------
Andrea Spitaleri PhD
Dulbecco Telethon Institute c/o Fondazione Centro San Raffaele
Centro di Genomica Traslazione e Bioinformatica
Biomolecular NMR Laboratory Dibit2 Basilica 3A2
Via Olgettina 58
20132 Milano
Italy
Tel: 0039-0226434348
Fax: 0039-0226434153
http://sites.google.com/site/andreaspitaleri/
http://biomolnmr.org/
http://www.linkedin.com/in/andreaspitaleri
-------------------------------------------------------------
--------------------------------------------------------------------------
LA TUA CURA E' SCRITTA NEL TUO DNA. AL SAN RAFFAELE LA STIAMO REALIZZANDO.
AIUTA LA RICERCA, DAI IL TUO 5XMILLE - CF: 07636600962
info:www.5xmille at hsr.it - www.5xmille.org

Disclaimer added by CodeTwo Exchange Rules 2007	
http://www.codetwo.com