Why simulation with PBE functional is too slow?

Matt W MattWa... at gmail.com
Mon Oct 7 20:27:40 CEST 2013


Sorry, please don't try to post everything!!!!

But what happens during a couple of SCF cycles, during localization, of a 
single MD step.

Matt

On Monday, October 7, 2013 1:56:34 PM UTC+1, hua... at mail.huji.ac.il wrote:
>
> Dear All,
>
> I am now using CP2K to run MD simulations on the benzen-Zundel cation with 
> BLYP and PBE functional, respectively. I use the same number of CPU, but 
> for PBE functional, the speed is 3 times slower than BLYP. In addition, the 
> calculation with PBE functional takes nearly whole the memory, shown below.
>
> For BLYP functional-- Mem: 64380M total,  16753M used,  47626M free
>
> For PBE functional--  Mem: 64380M total, 63976M used, 403M free
>
> Is that common for PBE functional? 
>
> Actually, I just copied the BLYP input file, and then changed the 
> functional into PBE and added long range correction, C9 term. The rest of 
> options, parameters, coordinates and basis sets are the same with BLYP 
> input file.
>
> I pasted my input file below. Can anyone give me some suggestion? I 
> appreciate it very much. 
>
> Best wishes,
> Huan
>
> ======== INPUT FILE ===========
>
> &GLOBAL
>  PREFERRED_FFT_LIBRARY  FFTW #FFTSG # FFTESSL
> # FFT_POOL_SCRATCH_LIMIT 10
> # PROGRAM Quickstep
>  PROJECT nve_50K # #
>  RUN_TYPE MD # # MD ## GEO_OPT  ## ENERGY ----------
>  PRINT_LEVEL LOW
> # SEED -6
> &END GLOBAL
> &FORCE_EVAL
>  &DFT
>    CHARGE 1
>    # UKS # ROKS with self-interaction correction (SIC)
>    UKS
>    &SIC
>      SIC_METHOD MAURI_SPZ
>      SIC_SCALING_A 0.2
>      SIC_SCALING_B 0.0
>    &END
>    # non-periodic Poisson (cluster boundary condition)
>    &POISSON
>      POISSON_SOLVER MT
>      &MT
>        ALPHA 7.0
>        REL_CUTOFF 2.0
>      &END MT
>      PERIODIC NONE
>    &END POISSON
>    BASIS_SET_FILE_NAME GTH_BASIS_SETS
>    POTENTIAL_FILE_NAME GTH_POTENTIALS
>    &MGRID
>      CUTOFF 300
>    &END MGRID
>    &PRINT
>      &MOMENTS ON
>          COMMON_ITERATION_LEVELS 20000
>          FILENAME ./MOMENTS
>          ADD_LAST NUMERIC
>          PERIODIC FALSE
>          REFERENCE COAC
>           &EACH 1
>           &END
>       &END MOMENTS
>       &LOCALIZATION ON
>            &TOTAL_DIPOLE
>                 COMMON_ITERATION_LEVELS 20000
>                 FILENAME ./TOTAL_DIPOLE.dat
>                 ADD_LAST NUMERIC
>                 PERIODIC   FALSE
>                 REFERENCE  COAC
>                 &EACH 1
>                 &END
>            &END TOTAL_DIPOLE
> #           &MOLECULAR_DIPOLES
> #                COMMON_ITERATION_LEVELS 20000 
> #                FILENAME ./MOLECULAR_DIPOLES.dat
> #                ADD_LAST NUMERIC
> #                PERIODIC   FALSE
> #                REFERENCE  COAC
> #                &EACH 1
> #                &END
> #           &END MOLECULAR_DIPOLES
>        &END LOCALIZATION
> #      &MO_CUBES
> #       NLUMO=1
> #       NHOMO=1
> #      &END MO_CUBES
> #      &MO
> #       EIGENVALUES T
> #       OCCUPATION_NUMBERS T
> #       COMMON_ITERATION_LEVELS 0
> #       EACH 1
> #      &END MO
> #     &E_DENSITY_CUBE
> #     &END E_DENSITY_CUBE
>      &MULLIKEN
>      &END MULLIKEN
>      &LOWDIN
>      &END LOWDIN
>    &END PRINT
>    &QS
>      EPS_DEFAULT 1.0E-12
>      EXTRAPOLATION PS
>      EXTRAPOLATION_ORDER 3
>    &END QS
>    &LOCALIZE T
>      EPS_LOCALIZATION 1.0E-4
>      EPS_OCCUPATION 1.E-6
>      OPERATOR  BERRY
>      METHOD    JACOBI
>      MAX_ITER 2000
>      MAX_CRAZY_ANGLE 0.05
>    &END LOCALIZE
>    &SCF
>      MAX_SCF 150
>      SCF_GUESS ATOMIC # ATOMIC # RESTART ---cont use RESTART
>      &MIXING
>      &END MIXING
>    &OT
>    MINIMIZER DIIS
>    #ROTATION TRUE #needed for ROKS+SIC!!
>    &END OT
>    &OUTER_SCF
>      MAX_SCF 20
>      EPS_SCF 1.0E-5
>    &END OUTER_SCF
>    &END SCF
>    &XC
>      &XC_FUNCTIONAL PBE  #specified the functional
>      &END XC_FUNCTIONAL
>      &vdw_POTENTIAL
>       DISPERSION_FUNCTIONAL PAIR_POTENTIAL
>       &PAIR_POTENTIAL
>        TYPE DFTD3
>        REFERENCE_FUNCTIONAL PBE
>        CALCULATE_C9_TERM .TRUE.
>        REFERENCE_C9_TERM .TRUE.
>        LONG_RANGE_CORRECTION .TRUE.
>        PARAMETER_FILE_NAME dftd3.dat
>        R_CUTOFF 15.0
>       &END PAIR_POTENTIAL
>      &END vdW_POTENTIAL
>      &XC_GRID
>        XC_DERIV SPLINE2_SMOOTH
>        XC_SMOOTH_RHO NN10
>      &END XC_GRID
>    &END XC
>  &END DFT
>  &SUBSYS
>    &CELL
>      PERIODIC NONE
>      ABC  20.000 20.000 20.000
>    &END CELL
>    &COORD
>   C       
>   C      
>   C      
>   C      
>   C       
>   C       
>   H        
>   H         
>   H         
>   H          
>   H          
>   H         
>   H          
>   H          
>   O                  
>   H                    
>   O     
>   H        
>   H        
>  Ar    
> &END COORD
>    &KIND H
>      BASIS_SET aug-TZVP-GTH
>      POTENTIAL GTH-PBE-q1
>    &END KIND
>    &KIND C
>      BASIS_SET aug-TZVP-GTH
>      POTENTIAL GTH-PBE-q4
>    &END KIND
>    &KIND O
>      BASIS_SET aug-TZVP-GTH
>      POTENTIAL GTH-PBE-q6
>    &END KIND
>    &KIND Ar
>      BASIS_SET DZVP-GTH
>      POTENTIAL GTH-PBE-q8
>    &END KIND
>  &END SUBSYS
> &END FORCE_EVAL
> &MOTION
>  &MD
>    ENSEMBLE NVE
>    STEPS 50000 #10ps total
>    TIMESTEP 0.2 # 0.2fs
>    TEMPERATURE 50.0
>    #TEMP_TOL 40.0
> #   &THERMOSTAT
> #       REGION MOLECULE
> #       &NOSE
> #                LENGTH 3
> #                YOSHIDA 3
> #                TIMECON 50.0
> #                MTS 2
> #        &END NOSE
> #   &END THERMOSTAT
>  &END MD
>  &PRINT
>         &RESTART
>           LOG_PRINT_KEY T
>           &EACH
>            MD 100  
>           &END EACH
>           ADD_LAST NUMERIC
>         &END RESTART
>         &TRAJECTORY
>           LOG_PRINT_KEY T
>           FORMAT XYZ
>           UNIT angstrom
>           &EACH
>              MD 1 
>           &END EACH
>           ADD_LAST NUMERIC
>         &END TRAJECTORY
>         &VELOCITIES
>           LOG_PRINT_KEY T
>           FORMAT XYZ
>           UNIT angstrom
>           &EACH
>             MD 1 
>           &END EACH
>           ADD_LAST NUMERIC
>         &END VELOCITIES
>     &END PRINT
> &END MOTION
> ================================
>
>
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