[CP2K:4627] error : during NPT simulation

[Teodoro Laino]

WIthout entering in the details of the input and looking only at the plots you sent, all is normal.. 
I wonder what you consider strange..

On Sep 26, 2013, at 7:01 AM, Bonakala Satyanarayana <satyanaray... at gmail.com> wrote:

> Dear Marcella Iannuzzi,
>                                   I performed  NVT  simulations to the same input what I have prescribed for previous post ( NPT simulation). I ran 80 fs, however I found some of strange behaviors in temperature, Stress tensor determinant and total energy. I enclosed corresponding plots and input file.  Could you please suggest me where I made mistake. 
> 
>  &FORCE_EVAL
>   METHOD Quickstep
> 
>   &DFT
>   BASIS_SET_FILE_NAME  /home1/bala/cp2k/tests/QS/BASIS_MOLOPT
>   POTENTIAL_FILE_NAME  /home1/bala/cp2k/tests/QS/GTH_POTENTIALS
>     CHARGE = 0
>     &MGRID
>       CUTOFF 350
>       NGRIDS 5
>       REL_CUTOFF 50 
>     &END MGRID
>     &QS
>       METHOD GPW
>       EPS_DEFAULT 1.0E-11
>     &END QS
>     &SCF
>       SCF_GUESS RESTART  
>       EPS_SCF 1.0E-7
>       MAX_SCF 50 
>       CHOLESKY OFF
>       &OT 
>        MINIMIZER DIIS  
>        PRECONDITIONER FULL_ALL
>        ENERGY_GAP 0.001
> #       STEPSIZE 0.05
>       &END OT
>       &OUTER_SCF
>        EPS_SCF 1E-7
>        MAX_SCF 150
>       &END OUTER_SCF     
>     &END SCF
>     &XC
>      &XC_FUNCTIONAL PBE
>       &END XC_FUNCTIONAL
>         &vDW_POTENTIAL
>          POTENTIAL_TYPE  PAIR_POTENTIAL
>          &PAIR_POTENTIAL
>           TYPE DFTD3
>         PARAMETER_FILE_NAME  /home1/bala/cp2k/tests/QS/dftd3.dat
>         REFERENCE_FUNCTIONAL PBE
>         REFERENCE_C9_TERM .TRUE.
>         CALCULATE_C9_TERM .TRUE. 
>          R_CUTOFF 25.0
>        &END PAIR_POTENTIAL
>       &END vDW_POTENTIAL
>        &XC_GRID
>         XC_DERIV  SPLINE2
>         XC_SMOOTH_RHO NN50
>       &END XC_GRID
>    &END XC
>   &END DFT
> 
>   &SUBSYS
>     &CELL
>       ABC 21.8620 16.2099 43.6020
>       ALPHA_BETA_GAMMA 90.0 92.7540 90.0
>      &CELL_REF
>       ABC 22.8620 17.2099 44.6020
>       ALPHA_BETA_GAMMA 90.0 126.0 90.0
>      &END CELL_REF
>     
>     &END CELL
> 
>     &COORD
>      @INCLUDE coor.xyz  
>     &END COORD
> 
>     &KIND H
>       BASIS_SET DZVP-MOLOPT-SR-GTH
>       POTENTIAL GTH-PBE-q1
>     &END KIND
> 
>     &KIND C
>       BASIS_SET DZVP-MOLOPT-SR-GTH
>       POTENTIAL GTH-PBE-q4
>     &END KIND
> 
>     &KIND N
>       BASIS_SET DZVP-MOLOPT-SR-GTH
>       POTENTIAL GTH-PBE-q5
>     &END KIND
>     &KIND O
>       BASIS_SET DZVP-MOLOPT-SR-GTH
>       POTENTIAL GTH-PBE-q6
>     &END KIND
> 
>     &KIND Fe
>       BASIS_SET DZVP-MOLOPT-SR-GTH
>       POTENTIAL GTH-PBE-q16
>     &END KIND
>     &KIND Zn
>       BASIS_SET DZVP-MOLOPT-SR-GTH
>       POTENTIAL GTH-PBE-q12
>     &END KIND
> 
>     &KIND Cd
>       BASIS_SET DZVP-MOLOPT-SR-GTH
>       POTENTIAL GTH-PBE-q12
>     &END KIND
>   &END SUBSYS
>   STRESS_TENSOR ANALYTICAL
> &END FORCE_EVAL
> 
> &GLOBAL
>   PROJECT OUT-GEO-OPT
>   RUN_TYPE MD
>   PRINT_LEVEL MEDIUM
> &END GLOBAL
> 
> &MOTION
>   &MD
>   ENSEMBLE NVT
>   STEPS 10000
>   TIMESTEP 0.5
>   TEMPERATURE 195.0
>   &BAROSTAT
>    PRESSURE 1.0
>    TIMECON [wavenumber_t] 4000.
>    &THERMOSTAT
>     TYPE CSVR
>    &END THERMOSTAT
>   &END BAROSTAT
>   &THERMOSTAT
>      TYPE NOSE
>      REGION GLOBAL
>      &NOSE
>        TIMECON [wavenumber_t] 4000.0
>        LENGTH  3
>        YOSHIDA 3
>        MTS 2
>       &END NOSE
>     &END THERMOSTAT
>  &END MD
>  &PRINT
>     &RESTART
>       LOG_PRINT_KEY T
>         &EACH
>           MD 50 
>         &END EACH
>       ADD_LAST NUMERIC
>     &END RESTART
>     &TRAJECTORY
>       LOG_PRINT_KEY T
>         &EACH
>           MD 1 
>         &END EACH
>       ADD_LAST NUMERIC
>     &END TRAJECTORY
>     &VELOCITIES
>       LOG_PRINT_KEY T
>         &EACH
>           MD  1 
>         &END EACH
>        ADD_LAST NUMERIC
>     &END VELOCITIES
>   &END PRINT
> &END MOTION
> 
> Thank you..
> 
> Thank you
> 
> B.Satyanarayana, Ph. D
> Molecular modeling lab
> JNCASR
> Bangalore
> 
> 
> On Mon, Sep 23, 2013 at 5:21 PM, Marcella Iannuzzi <marc... at pci.uzh.ch> wrote:
> 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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> 
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> <det_Stree.pdf><energy.pdf><temp.pdf>

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