[CP2K-user] [CP2K:21159] Re: Job failed for large structure but ran perfectly for smaller structure

[Abrar Fahim Navid]

Hi,

Is there anyone who could help me in this issue? I am really in trouble and 
can't get rid of the problem yet.

On Thursday, 30 January 2025 at 13:21:14 UTC-6 Abrar Fahim Navid wrote:

> 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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