[CP2K:2648] Re: How to continue restarting twice or more?

[Laino Teodoro]

Hi Zhigang,

rather than adding more words into the input reference on the usage  
of the EXT_RESTART section,
it is enough that you don't put too much imagination in the  
construction of your input files.

If you find somewhere a single sentence about the redundancy you have  
imagined please let us know and I
will personally remove it. Until then, the usage of the EXT_RESTART  
section should be already pretty clear.
Nonetheless, if you think that the information on this topic should  
be improved feel free to modify the pages here on the
google group.

Teo

On 28 Mar 2010, at 13:07, Zhigang wrote:

> Hi, Laino,
>    Thanks for the response.
>    So I think I've got the logic: the problem is the complete deletion
> of SUBSYS section, and actually, a blank section with only &SUBSYS/
> &END would generate coordinates and velocities in the restart file.
>    I've not noticed this last time, since I intuitively think the
> SUBSYS section would be redundant if I define these to be retrieved
> from the file defined in EXT_RESTART.
>    By the way, I think more words on this issue added in the manual or
> relevant documents (such as tutorialCp2k.html) would be helpful for
> the beginners of CP2K.
>
> Zhigang
>
>
> On 3月28日, 上午12时24分, Laino Teodoro  
> <teodor... at gmail.com> wrote:
>> Hallo,
>>
>> Who told you to delete the SUBSYS section?
>> Did you find this written somewhere?
>>
>> Teo.
>>
>> On 27 Mar 2010, at 21:32, Zhigang wrote:
>>
>>
>>
>>> Hi, everyone, I don't know if anyone has met with the same problem
>>> since I got no relevant information when I have a rough search on  
>>> the
>>> previous messages. Here is the problem:
>>
>>> (1) Firstly I carried out an entirely new run, and got the file
>>> run1.restart;
>>
>>> (2) then I modified the input file with the following lines (and
>>> deleted the FORCE_EVAL%SUBSYS section):
>>>            &EXT_RESTART
>>>                 RESTART_FILE_NAME run1.restart
>>>                 RESTART_POS
>>>                 RESTART_VEL
>>>                 RESTART_CELL
>>>                 RESTART_COUNTERS FALSE
>>>                 RESTART_AVERAGES FALSE
>>>                 RESTART_KG_THERMOSTAT FALSE
>>>                 RESTART_THERMOSTAT FALSE
>>>            &END EXT_RESTART
>>> After the this run, I got the run2.restart;
>>
>>> (3) And I continued to carry out the third run with run2.restart,  
>>> but
>>> failed because coordinates and velocities are missing in  
>>> run2.restart.
>>
>>> Is there any additional switch to turn on the coordinates and
>>> velocities writing in restart file when I restart from the previous
>>> run? Or is this a minor flaw for CP2K with unexpected operations?
>>
>>> Thanks in advance!
>>
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