[CP2K-user] [CP2K:21098] Job failed for large structure but ran perfectly for smaller structure

[Abrar Fahim Navid]

Dear CP2K community,

I am currently running an md calculation using nose hoover thermostat. The 
calculation runs perfectly for a supercell (96 atoms). But when I use a 
slab with 348 atoms using the same setup, it fails. I used 3072 cpu's here. 
Could you please enlighten me if I am doing anything wrong or I should 
increase the node number more? 

Best,
Abrar Navid

*My input file:*

&FORCE_EVAL

  METHOD SIRIUS             ! Using SIRIUS method

  STRESS_TENSOR ANALYTICAL

  &PW_DFT

    &CONTROL

        PROCESSING_UNIT cpu

         STD_EVP_SOLVER_NAME LAPACK

         GEN_EVP_SOLVER_NAME LAPACK

    &END CONTROL

 


   &PARAMETERS

      ELECTRONIC_STRUCTURE_METHOD pseudopotential

      SMEARING_WIDTH 0.01

      USE_SYMMETRY false

      NUM_MAG_DIMS 0

!      GK_CUTOFF 5                      !ecutwfc

 !     PW_CUTOFF 20

      GK_CUTOFF 7 !ecutwfc

      PW_CUTOFF 15 !ecutrho

      ENERGY_TOL 1e-10

!      POTENTIAL_TOL 1e-8

!      NUM_DFT_ITER 100 !??

      NGRIDK 3 3 3 !kpoint

      SHIFTK 0 0 0   

    &END PARAMETERS

    &ITERATIVE_SOLVER

       ENERGY_TOLERANCE 1e-5

!       NUM_STEPS 20 !??

       SUBSPACE_SIZE 4

       TYPE DAVIDSON

       CONVERGE_BY_ENERGY 1

    &END ITERATIVE_SOLVER

       &MIXER

       BETA 0.3

       TYPE BROYDEN2

       MAX_HISTORY 8

    &END MIXER


  &END PW_DFT


  &DFT

    BASIS_SET_FILE_NAME BASIS_MOLOPT  ! DZVP-MOLOPT basis sets

    POTENTIAL_FILE_NAME GTH_POTENTIALS

    CHARGE 0

    &SCF

EPS_SCF 1.0E-4 ! etot_conv_thr = 1.0e-4

MAX_SCF 100   !n=400

    &END SCF

    &MGRID

      CUTOFF 300 !Energy cutoff 300

    &END MGRID

    &QS

     METHOD GPW           ! GPW method combining Gaussian basis sets and 
plane waves

    &END QS

    &XC

&XC_FUNCTIONAL

&GGA_X_PBE

&END GGA_X_PBE

&GGA_C_PBE

                &END GGA_C_PBE

! &LIBXC

!               FUNCTIONAL XC_LDA_X

!        &END LIBXC

!        &LIBXC

!               FUNCTIONAL XC_LDA_C_PZ

!        &END LIBXC

! 

        &END XC_FUNCTIONAL

    &END XC

  &END DFT


  &SUBSYS

    &CELL

    A 12.278427332000  0.000000000000  0.000000000000

    B 0.000000000000  12.278427332000   0.000000000000

    C 0.000000000000  0.000000000000  63.345622170000

    &END CELL


    &COORD

      SCALED

[coordinate of atoms;]


     &END COORD


    &KIND C

      POTENTIAL upf C.json

    &END KIND


    &KIND N

      POTENTIAL upf N.json

    &END KIND

    &KIND H

      POTENTIAL upf H.json

    &END KIND


    &KIND I

      POTENTIAL upf I.json 

    &END KIND

    &KIND Pb

      POTENTIAL upf Pb.json

    &END KIND

    &KIND Br

      POTENTIAL upf Br.json

    &END KIND    


  &END SUBSYS

&END FORCE_EVAL


&MOTION

  &GEO_OPT

      OPTIMIZER BFGS

      MAX_FORCE 1.0E-3 !forc_conv_thr = 1.0e-3

 !     MAX_ITER 400

  &END GEO_OPT

  &MD

    ENSEMBLE NPT_F           ! Molecular dynamics with NPT_F ensemble

    TIMESTEP 0.1             ! Timestep in fs should be 0.5

    STEPS 100

    TEMPERATURE 300          ! Initial temperature in Kelvin

    &THERMOSTAT

      TYPE NOSE

      &NOSE

        TIMECON 50           ! Thermostat time constant in fs

        LENGTH 3             ! Three chains for Nose-Hoover thermostat

      &END NOSE

    &END THERMOSTAT

    &BAROSTAT

!      TYPE MTK               ! Martyna-Tuckerman-Klein barostat

      PRESSURE 1.0           ! Target pressure in atm

      TIMECON 50             ! Barostat time constant in fs

    &END BAROSTAT

  &END MD

&END MOTION

&GLOBAL

  PROJECT MAPI

  RUN_TYPE MD               ! Molecular dynamics run

  PRINT_LEVEL MEDIUM

&END GLOBAL

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