[CP2K:4625] error : during NPT simulation

Bonakala Satyanarayana satyanaray... at gmail.com
Thu Sep 26 07:01:33 CEST 2013


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<hut... 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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