[CP2K-user] first principle MD in zeolite

[Peiyao Wu]

I'm trying to run a first principle MD for a box with nitrogen and zeolite 
(structure with xyz coordinate). The job started running with no error 
message and terminate in about five minutes with "OT -----killed-----". 
What are some things that might be wrong in my input file? 


&GLOBAL

  PROJECT MOF

  RUN_TYPE MD

  ! limit the runs to 5min

  WALLTIME

  ! reduce the amount of IO

  IOLEVEL  LOW

&END GLOBAL


&FORCE_EVAL

 METHOD QS

 !STRESS_TENSOR DIAGONAL_NUMERICAL

 &DFT

  BASIS_SET_FILE_NAME ~/cp2k/data/BASIS_MOLOPT

  POTENTIAL_FILE_NAME ~/cp2k/data/GTH_POTENTIALS

  &MGRID

   CUTOFF 300

   NGRIDS 5

  &END

  &QS

   METHOD GPW

   EPS_DEFAULT 1.0E-10

   EXTRAPOLATION ASPC

  &END QS

  &POISSON

   PERIODIC XYZ

  &END


  &SCF

   EPS_SCF 1.0E-6

   SCF_GUESS ATOMIC

   MAX_SCF 20

   &OT

    MINIMIZER DIIS

    PRECONDITIONER FULL_KINETIC

   &END OT

   &OUTER_SCF

    EPS_SCF 1.0E-6

    MAX_SCF 10

   &END OUTER_SCF

  &END SCF

  &XC

   &XC_FUNCTIONAL PBE

   &END

   &VDW_POTENTIAL

    POTENTIAL_TYPE PAIR_POTENTIAL

    &PAIR_POTENTIAL

     TYPE DFTD3

     REFERENCE_C9_TERM .TRUE.

     LONG_RANGE_CORRECTION .TRUE.

     PARAMETER_FILE_NAME dftd3.dat

     REFERENCE_FUNCTIONAL PBE

     R_CUTOFF [angstrom] 10.0

     EPS_CN 1.0E-6

    &END PAIR_POTENTIAL

   &END VDW_POTENTIAL

  &END XC

 &END DFT

 &SUBSYS

  &CELL

   ABC 24.188 24.188 24.188

   ALPHA_BETA_GAMMA 90.0 90.0 90.0

  &END CELL

  &COORD

   @INCLUDE box1config.xyz

  &END COORD

  &KIND Si

   BASIS_SET DZVP-MOLOPT-SR-GTH

   POTENTIAL GTH-PBE-q4

  &END KIND

  &KIND Al

   BASIS_SET DZVP-MOLOPT-SR-GTH

   POTENTIAL GTH-PBE-q3

  &END KIND

  &KIND O

   BASIS_SET DZVP-MOLOPT-SR-GTH

   POTENTIAL GTH-PBE-q6

   ELEMENT O

  &END KIND

  &KIND Ca

   BASIS_SET DZVP-MOLOPT-SR-GTH

   POTENTIAL GTH-PBE-q10

  &END KIND

  &KIND N

   BASIS_SET DZVP-MOLOPT-SR-GTH

   POTENTIAL GTH-PBE-q5

  &END KIND

 &END SUBSYS

&END FORCE_EVAL


&MOTION

 &GEO_OPT

   OPTIMIZER LBFGS ! Good choice for 'small' systems (use LBFGS for large 
systems)

   MAX_ITER  100

   MAX_DR    [bohr] 0.003 ! adjust target as needed

   &LBFGS

   &END

 &END

 &MD

   ENSEMBLE NVT  ! sampling the canonical ensemble, accurate properties 
might need NVE

   TEMPERATURE [K] 77.0

   TIMESTEP [fs] 0.5

   STEPS 100

   # GLE thermostat as generated at http://epfl-cosmo.github.io/gle4md

   # GLE provides an effective NVT sampling.

   &THERMOSTAT

     TYPE NOSE

     REGION MASSIVE

     &NOSE

       LENGTH 3

       YOSHIDA 3

       TIMECON [wavenumber_t] 1000.0

       MTS 2

     &END NOSE

    &END THERMOSTAT

 &END

  &PRINT

   &TRAJECTORY

     &EACH

       MD 1

     &END EACH

   &END TRAJECTORY

   &VELOCITIES OFF

   &END VELOCITIES

   &FORCES OFF

   &END FORCES

   &RESTART_HISTORY

     &EACH

       MD 500

     &END EACH

   &END RESTART_HISTORY

   &RESTART

     BACKUP_COPIES 3

     &EACH

       MD 1

     &END EACH

   &END RESTART

  &END PRINT

&END MOTION





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