simulated annealing using CP2K

[jing... at outlook.com]

Hi, Janos. Recently, I am learning simulated annealing to search the global 
minimum of small molecule. I saw your nice suggestion, but I have some 
questions,
For annealing, how to set the temperature? I tested my input file, when I 
use the keywords temperature and annealing, the error implied *thermostat *is 
needed. 
But thermostat and annealing are against, so I wonder how to set the 
temperature? And  in every input files(heating and cooling), should I do 
NVE simulations or
just do the optimization? 
      Thanks.
       
       Jing

在 2015年7月27日星期一 UTC-7下午5:53:32，Geng Sun写道：
>
> Janos,
>
>     Thanks ! that's very helpful. I will give it a try.
>
> Geng Sun
>
> 2015-07-23 15:57 GMT+08:00 Jano... at googlemail.com <javascript:> <
> jano... at gmail.com <javascript:>>:
>
>> Dear Geng,
>>
>> It can be done by using the EXT_RESTART option and some simple input 
>> files.
>>
>> template: simple input file with EXT_RESTART from projectname-1.restart, 
>> restarting everything, and annealing parameter:
>> ANNEALING ${PAR}
>>
>> Then, you can also use the SET and INCLUDE commands in three different 
>> inputs:
>>
>> heating.inp:
>> @SET PAR 1.000001 #check the number for your needs
>> @INCLUDE ./template
>>
>> const.inp
>> @SET PAR 1.000000
>> @INCLUDE ./template
>>
>> cooling.inp:
>> @SET PAR 0.999999 #check the number for your needs
>> @INCLUDE ./template
>>
>> then you simply write a script:
>> #! /usr/bin/bash
>>
>> for i in {1..99999}; do  #again adjust to your needs
>>   cp2k.popt const.inp >>out
>>   cp2k.popt heating.inp >>out
>>   cp2k.popt const.inp >>out
>>   cp2k.popt cooling.inp >>out
>> done
>>
>> You can set different simulation times by the SET command as well...
>> If you want, you can set different project names for different 
>> temperatures as well, so you can have the different temperature structures 
>> in different xyz files. And it is also a good idea to set the temperature 
>> by @SET for the input files.
>>
>> HTH,
>>
>> Janos
>>
>>
>> On Tuesday, July 14, 2015 at 10:28:37 AM UTC+2, Geng Sun wrote:
>>>
>>> Hello CP2K users 
>>>
>>>       Could anyone give me some hints that how to do fix cell simulated 
>>> annealing to find the stable structures in CP2K ?
>>>
>>>
>>> Thanks in advance !
>>>
>>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20160820/c627e919/attachment.htm>