restarting NPT MD

[Matt W]

Could you attach the actual restart (feel free to delete coords and 
velocities if confidential).

Can you run an NPT_F (one or two steps fine), restart NPT_I, then restart 
NPT_F?

I guess that some default settings needed for NPT_F must not be properly 
set during an NPT_I run, then cause the problem when you restart.

Matt

On Tuesday, October 17, 2017 at 10:32:15 AM UTC+1, Luca wrote:
>
> 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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