restarting NPT MD

[Luca]

Dear Matt and Marcella

I tried almost every kind of combination of the keywords in the external 
restart section. However, cp2k always complains if I try to restart an 
NPT_F from a NPT_I.
I have attached 2 inputs which give similar errors. i1.inp is the initial 
NPT_I run and i2.inp is the restart.
If you find my mistake please let me know...

Luca
Best Wishes.
Luca  
 

Il giorno martedì 17 ottobre 2017 09:38:17 UTC+2, Marcella Iannuzzi ha 
scritto:
>
> 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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