restarting NPT MD

[Matt W]

Hi Luca,

that message is not coming from diagonalization during SCF, so OT or TD 
won't matter.

The diagonalisation seems to come from trying to apply Roll constraints, so 
maybe the constraints information isn't being restarted / initialised 
correctly?

Matt

On Monday, October 16, 2017 at 9:08:57 PM UTC+1, 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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