restarting NPT MD

[Luca]

Hi Matt

please find attached the restart file I obtain from i1.inp.

Luca 

Il giorno martedì 17 ottobre 2017 11:37:50 UTC+2, Matt W ha scritto:
>
> 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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