[CP2K-user] needs advice to speed up hybrid/ADMM method
Sun Geng
gengs... at gmail.com
Sun Sep 13 18:42:55 UTC 2020
Dear CP2K users,
I would like benchmark a small periodic system (11 A x 11 A x 11A) using
HSE06 functional with results obtained from VASP,
Here is my input for DFT section:
&DFT
BASIS_SET_FILE_NAME BASIS_MOLOPT_UCL
BASIS_SET_FILE_NAME BASIS_MOLOPT
BASIS_SET_FILE_NAME BASIS_ADMM_MOLOPT
BASIS_SET_FILE_NAME BASIS_ADMM
POTENTIAL_FILE_NAME GTH_POTENTIALS
WFN_RESTART_FILE_NAME cp2k-RESTART.wfn
&MGRID
CUTOFF 320
COMMENSURATE
&END MGRID
&QS
EXTRAPOLATION PS
EXTRAPOLATION_ORDER 3
EPS_DEFAULT 1.0E-11
EPS_PGF_ORB 1.0E-14
MAP_CONSISTENT T
&END QS
&SCF
SCF_GUESS RESTART
EPS_SCF 1.0E-7
MAX_SCF 300
ADDED_MOS 100
&DIAGONALIZATION
ALGORITHM STANDARD
&END DIAGONALIZATION
&SMEAR ON
METHOD FERMI_DIRAC
ELECTRONIC_TEMPERATURE [K] 300
&END SMEAR
&MIXING
METHOD BROYDEN_MIXING
ALPHA 0.2
BETA 1.5
NBROYDEN 8
&END MIXING
&END SCF
!&XC
! &XC_FUNCTIONAL PBE
! &END XC_FUNCTIONAL
!&END XC
&XC
&XC_FUNCTIONAL
&PBE
SCALE_X 0.0
SCALE_C 1.0
&END PBE
&XWPBE
SCALE_X -0.25
SCALE_X0 1.0
OMEGA 0.11
&END XWPBE
&END XC_FUNCTIONAL
&HF
&SCREENING
EPS_SCHWARZ 1.0E-6
SCREEN_ON_INITIAL_P T
&END SCREENING
&INTERACTION_POTENTIAL
POTENTIAL_TYPE SHORTRANGE
OMEGA 0.11
&END INTERACTION_POTENTIAL
&MEMORY
MAX_MEMORY 4000
EPS_STORAGE_SCALING 0.1
&END MEMORY
FRACTION 0.25
&END HF
&END XC
&AUXILIARY_DENSITY_MATRIX_METHOD
METHOD BASIS_PROJECTION
ADMM_PURIFICATION_METHOD NONE
&END AUXILIARY_DENSITY_MATRIX_METHOD
&PRINT
&PDOS
FILENAME pdos
# print all projected DOS available:
NLUMO -1
# split the density by quantum number:
COMPONENTS
&END
&END PRINT
&END DFT
The calculation restarted from a converged PBE wavefunction.
However, I found that the calculation is quite "slow" ( Vasp needs 240
seconds for a SCF step, but CP2K needs almost 2400 seconds. Both of them
are carried out using a computing node with 24 cores and 120 G memory in
total). I understand it is not easy to compare the different software
because of very different setups, but I wound expect the ADMM method in
CP2K should be much faster.
Below is the output.
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy
Change
------------------------------------------------------------------------------
HFX_MEM_INFO| Est. max. program size before HFX [MiB]:
792
*** WARNING in hfx_types.F:1287 :: Periodic Hartree Fock calculation
***
*** requested with use of a truncated or shortrange potential. The cutoff
***
*** radius is larger than half the minimal cell dimension. This may lead
***
*** to unphysical total energies. Reduce the cutoff radius in order to
***
*** avoid possible problems.
***
HFX_MEM_INFO| Number of cart. primitive ERI's calculated:
11992558561508
HFX_MEM_INFO| Number of sph. ERI's calculated:
157558545566
HFX_MEM_INFO| Number of sph. ERI's stored in-core:
16901607068
HFX_MEM_INFO| Number of sph. ERI's stored on disk:
0
HFX_MEM_INFO| Number of sph. ERI's calculated on the fly:
91978901962
HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]:
13711
HFX_MEM_INFO| Whereof max-vals [MiB]:
454
HFX_MEM_INFO| Total compression factor ERI's RAM:
9.41
HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]:
0
HFX_MEM_INFO| Total compression factor ERI's disk:
0.00
HFX_MEM_INFO| Size of density/Fock matrix [MiB]:
24
HFX_MEM_INFO| Size of buffers [MiB]:
90
HFX_MEM_INFO| Number of periodic image cells considered:
123
HFX_MEM_INFO| Est. max. program size after HFX [MiB]:
3582
1 NoMix/Diag. 0.20E+00 6553.7 0.12989389 -3154.6382899197
-3.15E+03
*** WARNING in hfx_types.F:1287 :: Periodic Hartree Fock calculation
***
*** requested with use of a truncated or shortrange potential. The cutoff
***
*** radius is larger than half the minimal cell dimension. This may lead
***
*** to unphysical total energies. Reduce the cutoff radius in order to
***
*** avoid possible problems.
***
2 Broy./Diag. 0.20E+00 2486.1 0.00624233 -3159.6346919624
-5.00E+00
*** WARNING in hfx_types.F:1287 :: Periodic Hartree Fock calculation
***
*** requested with use of a truncated or shortrange potential. The cutoff
***
Is there anything wrong with my input that slows down the calculation?
In particular, the " ERI's calculated on the fly" is not zero which seems
not good according to a slide from "
https://mattatlincoln.github.io/talks/GhentWorkshop/?print-pdf#/"
Thank you very much in advance
Best Regards,
Geng
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