[CP2K-user] needs advice to speed up hybrid/ADMM method
Nicholas Winner
nwi... at berkeley.edu
Sun Sep 13 19:15:40 UTC 2020
You pointed out a key issue at the end of your post. "ERI's calculated on
the fly" should ideally be zero. The reason is that the 4-center
electron-repulsion integrals (ERIs) are geometric objects, and only need to
be evaluated in the first SCF, provided you can store their results in
memory. If you have enough memory for this, then the first SCF step will be
long, but the subsequent SCF steps will be only slightly more expensive
than a GGA calculation.
Other than that there are two things I might note:
(1) If your system has a band-gap, you should use the OT method instead of
standard matrix diagonalization, it scales quite well and has very nice
convergence behavior.
(2) You say you have 120Gb of memory available for you calculation, but
only 13Gb are consumed by your HFX module. Even with the rest of the cp2k
program taking some memory, you should have a lot more memory left over for
storing thee ERIs. Double check MAX_MEMORY is a reasonable value, it is the
max amount of memory for *each* MPI task to use.
(3) Last thing that could be an issue is your auxiliary basis set, which
ones are you using for this calculation? ADMM is so beneficial because you
can use a smaller, aux basis, for the HF part of the calculation, but maybe
your are using a large aux basis set?
In general, ADMM calc should be much faster than the same calc in vasp
using a primary basis set, so long as you don't make thee supercell too big.
On Sunday, September 13, 2020 at 11:42:55 AM UTC-7 ge... at gmail.com wrote:
> 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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