[CP2K-user] needs advice to speed up hybrid/ADMM method
Sun Geng
gengs... at gmail.com
Sun Sep 13 21:11:33 UTC 2020
Hi,
Thank you for your prompt reply.
For the basis set, I am using the small (DZVP) primary basis sets and small
auxiliary basis set too. I planned to increase them if the accuracy is not
optimal.
Indeed, my target system has a large band gap (~3eV). However, I would like
to study the band gap of the material, can I use OT method? it seems that
OT method only prints the energies of occupied orbitals. Please correct me
if I am wrong.
Finally, I would assume the line (printing the Number of sph. ERI's
calculated on the fly is not zero) only works for the first SCF iteration?
and How could I have a good estimation on the MAX_MEMORY?
and will the MAX_MEMORY depend on the choice of OMP_NUM_THREAD?
Thank you very much.
Best Regards,
Geng
åœ¨2020å¹´9æœˆ13æ—¥æ˜ŸæœŸæ—¥ UTC-7 ä¸‹åˆ12:15:40<n... at berkeley.edu> å†™é“ï¼š
> 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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