[CP2K:4625] error : during NPT simulation

Marcella Iannuzzi marc... at pci.uzh.ch
Mon Sep 23 13:51:37 CEST 2013


Hi

As already posted before, you should run a NVT equilibration (more than a few step) and monitor also the stress tensor along the NVT
Then you should be able to understand better what is going wrong in your system.


regards
Marcella


--------------------------------------------------------------
Marcella Iannuzzi              Phone : ++41 44 635 4479
Physical Chemistry Institute   FAX   : ++41 44 635 6838
University of Zurich               E-mail:  marc... at pci.uzh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
---------------------------------------------------------------




On Sep 23, 2013, at 12:44 PM, satya wrote:

> Hi,
>   I am performing NPT simulations for periodic system. Calculations had terminated after 5 MD runs. It displayed error as follows: 
>  
>  *** 15:51:55 ERRORL3 in thermostat_utils:communication_thermo_low1 ***
>  *** processor 0  :: err=-300 condition FAILED at line 1877         ***
>  
> System energies are:
>  
> ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):            -7813.110428731847605
>  ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):            -7813.095863475370606
>  ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):            -7813.041441177719207
>  ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):            -7812.690468241983581
>  ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):            -7805.323597671352218
>  ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):            -7660.983699391561458
>  ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):            -8324.938935873122318
> I found barostat temperature going on increasing:
> 
>  BAROSTAT TEMP[K]             =          0.214256751812E+03   0.214256751812E+03
>  BAROSTAT TEMP[K]             =          0.858960883736E+03   0.536608817774E+03
>  BAROSTAT TEMP[K]             =          0.201349929027E+05   0.706940351276E+04
>  BAROSTAT TEMP[K]             =          0.240108654447E+06   0.653292162464E+05
>  BAROSTAT TEMP[K]             =          0.218578079197E+08   0.442382495693E+07
> 
> I enclosed corresponding input file also.  Could you please explain, reasons for this error.
> 
> Thank you..
> 
> 
> 
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