[CP2K:4625] error : during NPT simulation

Andre 2052015... at stu.xmu.edu.cn
Sun Sep 18 15:15:09 CEST 2016


Sorry, I am a new cp2ker , how to monitor  the stress tensor along the NVT?

在 2013年9月23日星期一 UTC+8下午7:51:37,Marcella Iannuzzi写道:
>
> 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:  *marce... at pci.uzh.ch 
> <javascript:>*
> 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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