Why simulation with PBE functional is too slow?

huan... at mail.huji.ac.il huan... at mail.huji.ac.il
Mon Oct 7 14:56:34 CEST 2013


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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