restarting NPT MD

[Marcella Iannuzzi]

Dear Luca,

you can leave RESTART DEFAULTS F, and select what exactly has to be 
restarted with the specific keywords.
In a NPT run, for sure the CELL.
If the problem you have now is related to some constraints that need to be 
released, you can try with RESTART_CONSTRAINTS F
Hope this help.
Kind regards
Marcella


On Monday, October 16, 2017 at 10:08:57 PM UTC+2, Luca wrote:
>
> Dear Marcella
>
> thank you for your answer. Putting RESTART DEFAULTS T fixes the 
> oscillation in the average pressure.
> However, I am still not able to restart an NPT_F from the NPT_I. I also 
> added the key RESTART_CELL T, 
> but just after the first scf -loop I get the error 
>
> MD_ENERGIES| Initialization proceeding
>
>  ******************************** GO CP2K GO! 
> **********************************
>  INITIAL POTENTIAL ENERGY[hartree]     =                    
>  -0.220770726164E+04
>  INITIAL KINETIC ENERGY[hartree]       =                      
> 0.403768735935E+00
>  INITIAL TEMPERATURE[K]                =                                
>  284.281
>  INITIAL BAROSTAT TEMP[K]              =                      
> 0.482402310612E+02
>  INITIAL PRESSURE[bar]                 =                    
>  -0.416980916246E+04
>  INITIAL VOLUME[bohr^3]                =                      
> 0.223680134131E+05
>  INITIAL CELL LNTHS[bohr]   =      0.2817577E+02   0.2817577E+02  
>  0.2817577E+02
>  INITIAL CELL ANGLS[deg]    =      0.9000000E+02   0.9000000E+02  
>  0.9000000E+02
>  ******************************** GO CP2K GO! 
> **********************************
>
>
>  *******************************************************************************
>  *   ___                                                                  
>      *
>  *  /   \                                                                  
>     *
>  * [ABORT]                                                                
>      *
>  *  \___/                        Error in diagonalisation                  
>     *
>  *    |                                                                    
>     *
>  *  O/|                                                                    
>     *
>  * /| |                                                                    
>     *
>  * / \                                          
> common/eigenvalueproblems.F:88 *
>
>  *******************************************************************************
>
> which is a bit odd considering that I use the OT algorithm. 
> I also tried the restart by reducing the time step from 0.5 to 0.1 fs but 
> I always get the same error.
> If I leave the keyword NPT_I in my input everything goes fine.
> Any ideas...?
>
> Best Regards
> Luca 
>  
>
>
>
>
>
>
>  ===== Routine Calling Stack =====
>
>             3 velocity_verlet
>             2 qs_mol_dyn_low
>             1 CP2K
>
>
>
>
> Il giorno lunedì 16 ottobre 2017 09:49:41 UTC+2, Marcella Iannuzzi ha 
> scritto:
>>
>>
>>
>> Hi Luca,
>>
>> you have set RESTART DEFAULTS as False, hence it is probably not 
>> restarting the CELL.
>> I may want to restart it as well.
>>
>> Kind regards,
>> Marcella
>>
>>
>> On Sunday, October 15, 2017 at 7:58:17 PM UTC+2, Luca wrote:
>>>
>>> Dear all
>>> I tried to restart an NPT simulation by putting in my input file the 
>>> following section:
>>>
>>>  &EXT_RESTART ON
>>>   RESTART_DEFAULT F
>>>   RESTART_FILE_NAME myjob-1.restart
>>>   RESTART_POS T
>>>   RESTART_COUNTERS T
>>>   RESTART_VEL T
>>>   RESTART_THERMOSTAT T
>>>   RESTART_BAROSTAT T
>>>   RESTART_BAROSTAT_THERMOSTAT T
>>>  &END EXT_RESTART
>>>
>>> Notwithstanding the restart section, I get strong oscillation in the 
>>> average pressure at the beginning of the restarted simulation (please see 
>>> the attached). 
>>> On the contrary, the temperature and the potential energy do not show 
>>> (as expected) jumps. Could someone point out whether I am missing something 
>>> in the restart section?
>>> The simulation is an NPT_I simulation. I have also found the calculation 
>>> crashes at the first iteration if I try a restart by changing NPT_I with 
>>> NPT_F.  Is this normal? 
>>> Do I have to add something else in the restart section?
>>>
>>> Luca 
>>>
>>
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