[CP2K:4708] Re: Why simulation with PBE functional is too slow?
Huan Wang
huan... at mail.huji.ac.il
Mon Oct 7 20:52:07 UTC 2013
Dear Matt,
I am sorry for late response.
Is the information below matched what you said?
Huan
--------------------
SCF PARAMETERS Density guess: ATOMIC
--------------------------------------------------------
max_scf:
150
max_scf_history:
0
max_diis:
4
--------------------------------------------------------
eps_scf:
1.00E-05
eps_scf_history:
0.00E+00
eps_diis:
1.00E-01
eps_eigval:
1.00E-05
--------------------------------------------------------
level_shift [a.u.]:
0.00
--------------------------------------------------------
Outer loop SCF in use
No variables optimised in outer loop
eps_scf
1.00E-05
max_scf
20
No outer loop optimization
step_size
5.00E-01
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT
---------------------------------------
Allowing for rotations: F
Optimizing orbital energies: F
Minimizer : DIIS : direct inversion
in the iterative subspace
using : - 7 DIIS vectors
- safer DIIS on
Preconditioner : FULL_KINETIC : cholesky inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000
energy_gap : 0.20000000
eps_taylor : 0.10000E-15
max_taylor : 4
mixed_precision : F
*** SCF run converged in 54 steps ***
Electronic density on regular grids: -54.0000000100
-0.0000000100
Core density on regular grids: 54.9999999999
-0.0000000001
Total charge density on r-space grids: 0.9999999898
Total charge density g-space grids: 0.9999999898
Overlap energy of the core charge distribution:
0.00000266573281
Self energy of the core charge distribution:
-224.19565117090505
Core Hamiltonian energy:
64.65904182780211
Hartree energy:
90.68411689043555
Exchange-correlation energy:
-24.59932151750673
Dispersion energy:
-0.01041102029456
Total energy:
-93.46222232473586
outer SCF iter = 1 RMS gradient = 0.96E-05 energy = -93.4622223247
outer SCF loop converged in 1 iterations or 54 steps
Integrated absolute spin density :
0.0000000001
Ideal and single determinant S**2 : 0.000000
-0.000000
On Mon, Oct 7, 2013 at 8:27 PM, Matt W <MattWa... at gmail.com> wrote:
> 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, huan... at mail.huji.ac.ilwrote:
>>
>> 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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