restarting NPT MD

[Luca]

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 
>>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20171016/4b4092d1/attachment.htm>