3256 is # atoms, the next number is time,a nd the next is temperature.
On Fri, Feb 4, 2011 at 12:02 PM, Sangita Kachhap <sangita.imtech.res.in> wrote:
>
> ok first line of restart file
>
> 3256 0.1800000E+04 0.2528000E+03
> 25.8414192 224.9967359 62.8976041 25.5431863 225.9360773 62.6767017
> 25.3642779 224.6279736 63.7078205 25.5008764 224.4509853 62.1189598
> 27.3121423 224.9261382 63.0212606 27.5526754 225.4962383 63.9186066
> 27.8731823 223.5267839 63.3166257 28.9062836 223.6300127 63.6485084
>
>
>> can you paste the first 3 lines from one of your restart files?
>>
>> On Fri, Feb 4, 2011 at 11:43 AM, Sangita Kachhap <sangita.imtech.res.in> wrote:
>>> I have chacked in restart file time is not written there.
>>>
>>>> I meant to check the time stamp inside the restart file- the one that
>>>> specifies the simulation time when the restart file was written.
>>>> http://ambermd.org/formats.html#restart
>>>>
>>>> On Fri, Feb 4, 2011 at 11:21 AM, Sangita Kachhap <sangita.imtech.res.in>
>>>> wrote:
>>>>>
>>>>> Thanks to reply
>>>>>
>>>>> I am using Amber11 and have all the restart files.
>>>>> All the file dont have started at the same time:-
>>>>>
>>>>> [sangita.master1 REMD-ASP]$ head remd.mdout.001
>>>>>
>>>>> -------------------------------------------------------
>>>>> Amber 11 SANDER 2010
>>>>> -------------------------------------------------------
>>>>>
>>>>> | Run on 02/01/2011 at 10:19:19
>>>>> [-O]verwriting output
>>>>>
>>>>> File Assignments:
>>>>> | MDIN: remd.mdin.001
>>>>> [sangita.master1 REMD-ASP]$ head remd.mdout.002
>>>>>
>>>>> -------------------------------------------------------
>>>>> Amber 11 SANDER 2010
>>>>> -------------------------------------------------------
>>>>>
>>>>> | Run on 02/01/2011 at 10:19:19
>>>>> [-O]verwriting output
>>>>>
>>>>> File Assignments:
>>>>> | MDIN: remd.mdin.002
>>>>> [sangita.master1 REMD-ASP]$ head remd.mdout.003
>>>>>
>>>>> -------------------------------------------------------
>>>>> Amber 11 SANDER 2010
>>>>> -------------------------------------------------------
>>>>>
>>>>> | Run on 02/01/2011 at 10:19:19
>>>>> [-O]verwriting output
>>>>>
>>>>> File Assignments:
>>>>> | MDIN: remd.mdin.003
>>>>> [sangita.master1 REMD-ASP]$ head remd.mdout.004
>>>>>
>>>>> -------------------------------------------------------
>>>>> Amber 11 SANDER 2010
>>>>> -------------------------------------------------------
>>>>>
>>>>> | Run on 02/01/2011 at 10:19:19
>>>>> [-O]verwriting output
>>>>>
>>>>> File Assignments:
>>>>> | MDIN: remd.mdin.004
>>>>> [sangita.master1 REMD-ASP]$ head remd.mdout.005
>>>>>
>>>>> -------------------------------------------------------
>>>>> Amber 11 SANDER 2010
>>>>> -------------------------------------------------------
>>>>>
>>>>> | Run on 02/01/2011 at 10:20:08
>>>>> [-O]verwriting output
>>>>>
>>>>> File Assignments:
>>>>> | MDIN: remd.mdin.005
>>>>> [sangita.master1 REMD-ASP]$ head remd.mdout.006
>>>>>
>>>>> -------------------------------------------------------
>>>>> Amber 11 SANDER 2010
>>>>> -------------------------------------------------------
>>>>>
>>>>> | Run on 02/01/2011 at 10:20:08
>>>>> [-O]verwriting output
>>>>>
>>>>> File Assignments:
>>>>> | MDIN: remd.mdin.006
>>>>> [sangita.master1 REMD-ASP]$ head remd.mdout.007
>>>>>
>>>>> -------------------------------------------------------
>>>>> Amber 11 SANDER 2010
>>>>> -------------------------------------------------------
>>>>>
>>>>> | Run on 02/01/2011 at 10:20:08
>>>>> [-O]verwriting output
>>>>>
>>>>> File Assignments:
>>>>> | MDIN: remd.mdin.007
>>>>> [sangita.master1 REMD-ASP]$ head remd.mdout.008
>>>>>
>>>>> -------------------------------------------------------
>>>>> Amber 11 SANDER 2010
>>>>> -------------------------------------------------------
>>>>>
>>>>> | Run on 02/01/2011 at 10:20:08
>>>>> [-O]verwriting output
>>>>>
>>>>> File Assignments:
>>>>> | MDIN: remd.mdin.008
>>>>>
>>>>>
>>>>>
>>>>>
>>>>>> please tell us more, such as Amber version, and if you have all restart
>>>>>> files.
>>>>>> use the "head" command to check and make sure all files have the same
>>>>>> simulation time and there is a file for each temperature.
>>>>>>
>>>>>> On Fri, Feb 4, 2011 at 10:21 AM, Sangita Kachhap <sangita.imtech.res.in>
>>>>>> wrote:
>>>>>>> Hello all
>>>>>>> I am running REMD (production run) it has stooped running due to cluster
>>>>>>> error.
>>>>>>> I want to restart it.
>>>>>>> As Amber manual there is option if use -A in command line it wiil help in
>>>>>>> restarting
>>>>>>> REMD simulation. I go through the amber mailing list there also I didnt
>>>>>>> get
>>>>>>> any
>>>>>>> idea.
>>>>>>>
>>>>>>> can anyone sugesst to how restart REMD?
>>>>>>>
>>>>>>> With regard
>>>>>>> Sangita Kachhap
>>>>>>> JRF
>>>>>>> BIC,IMTECH
>>>>>>> CHANDIGARH
>>>>>>>
>>>>>>>
>>>>>>> _______________________________________________
>>>>>>> AMBER mailing list
>>>>>>> AMBER.ambermd.org
>>>>>>> http://lists.ambermd.org/mailman/listinfo/amber
>>>>>>>
>>>>>>
>>>>>> _______________________________________________
>>>>>> AMBER mailing list
>>>>>> AMBER.ambermd.org
>>>>>> http://lists.ambermd.org/mailman/listinfo/amber
>>>>>>
>>>>>
>>>>>
>>>>> Sangita Kachhap
>>>>> JRF
>>>>> BIC,IMTECH
>>>>> CHANDIGARH
>>>>>
>>>>>
>>>>> _______________________________________________
>>>>> AMBER mailing list
>>>>> AMBER.ambermd.org
>>>>> http://lists.ambermd.org/mailman/listinfo/amber
>>>>>
>>>>
>>>> _______________________________________________
>>>> AMBER mailing list
>>>> AMBER.ambermd.org
>>>> http://lists.ambermd.org/mailman/listinfo/amber
>>>>
>>>
>>>
>>> Sangita Kachhap
>>> JRF
>>> BIC,IMTECH
>>> CHANDIGARH
>>>
>>>
>>> _______________________________________________
>>> AMBER mailing list
>>> AMBER.ambermd.org
>>> http://lists.ambermd.org/mailman/listinfo/amber
>>>
>>
>> _______________________________________________
>> AMBER mailing list
>> AMBER.ambermd.org
>> http://lists.ambermd.org/mailman/listinfo/amber
>>
>
>
> Sangita Kachhap
> JRF
> BIC,IMTECH
> CHANDIGARH
>
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
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Received on Fri Feb 04 2011 - 09:30:06 PST
