Segmentation fault bug in hybrid functional HFX calculations
Matt W
mattwa... at gmail.com
Tue Nov 21 13:53:56 UTC 2017
Hi,
not quite sure if you are really having problems or reporting a corner
case, but in practice this shouldn't occur.
If you set EPS_SCHWARZ to something reasonable 1.0E-6 or smaller then there
should be no problem. If this is a real calculation, definitely set
EPS_SCHWARZ at least this small.
Matt
On Tuesday, November 21, 2017 at 11:42:33 AM UTC, Tobias Binninger wrote:
>
> Hello,
>
> I have a problem using the HFX in cp2k. During runtime, I get a
> segmentation fault during the bits2ints decompression. The problem is
> persistent on different platforms and using different compilers: On a
> POWER8 cluster (both compiled with GCC and with XL), and also on a MacBook
> Pro compiled with GCC. I am compiling cp2k using the libint-1.1.4 for the
> ERI. Also, the error is persistent both with the sopt and popt version, so
> both with and without MPI. Therefore, I believe, the bug must be buried in
> the cp2k HFX routines. The segmentation fault apparently happens during a
> decompression step in the bits2ints_Nbits subroutines. Depending on the
> detailed input settings, it occurs in different Nbits values, so
> bits2ints_1, bits2ints_3, bits2ints_11, etc.
>
> I can circumvent the problem only if I switch off the
> compression/decompression completely by setting &FORCE_EVAL &DFT &XC &HF
> &MEMORY MAX_MEMORY 0. Also, the segmentation fault does not show up when I
> put SCREEN_ON_INITIAL_P F. In this case, however, the SCF loop doesn’t
> converge properly.
>
> Below is an exemplary input showing the segmentation fault after the first
> SCF step. The required wave function TEST_HFX_BUG-RESTART.wfn is attached.
>
> Best regards,
> Tobias
>
>
> &GLOBAL
> PRINT_LEVEL LOW
> PROJECT_NAME TEST_HFX_BUG
> RUN_TYPE ENERGY_FORCE
> &END GLOBAL
>
> &FORCE_EVAL
> METHOD QS
> STRESS_TENSOR ANALYTICAL
> &DFT
> BASIS_SET_FILE_NAME BASIS_MOLOPT
> BASIS_SET_FILE_NAME BASIS_ADMM
> BASIS_SET_FILE_NAME BASIS_ADMM_MOLOPT
> POTENTIAL_FILE_NAME GTH_POTENTIALS
> WFN_RESTART_FILE_NAME TEST_HFX_BUG-RESTART.wfn
> UKS T
> MULTIPLICITY 1
>
> &SCF
> MAX_SCF 30
> EPS_SCF 1.0E-06
> SCF_GUESS RESTART
> &OT T
> ALGORITHM IRAC
> PRECONDITIONER FULL_ALL
> ENERGY_GAP 1.0E-03
> &END OT
> &OUTER_SCF T
> EPS_SCF 1.0E-06
> MAX_SCF 10
> &END OUTER_SCF
>
> &END SCF
>
> &QS
> EPS_DEFAULT 1.0E-12
> METHOD GPW
> EPS_PGF_ORB 1.0E-14
> EPS_FILTER_MATRIX 0.0
> &END QS
>
> &MGRID
> NGRIDS 5
> CUTOFF 3.00E+02
> REL_CUTOFF 6.00E+01
> &END MGRID
>
> &AUXILIARY_DENSITY_MATRIX_METHOD
> METHOD BASIS_PROJECTION
> ADMM_PURIFICATION_METHOD MO_DIAG
> &END AUXILIARY_DENSITY_MATRIX_METHOD
>
> &XC
> &XC_FUNCTIONAL
> &PBE
> SCALE_X 0.75
> SCALE_C 1.0
> &END
> &END XC_FUNCTIONAL
> &HF
> &SCREENING
> EPS_SCHWARZ 1.0E-2
> EPS_SCHWARZ_FORCES 1.0E-2
> SCREEN_ON_INITIAL_P T
> SCREEN_P_FORCES T
> &END
> &MEMORY
> MAX_MEMORY 1000
> EPS_STORAGE_SCALING 1.0
> &END
> &INTERACTION_POTENTIAL
> POTENTIAL_TYPE TRUNCATED
> CUTOFF_RADIUS 2.0
> T_C_G_DATA t_c_g.dat
> &END
> FRACTION 0.25
> &END
> &END XC
>
> &END DFT
>
> &SUBSYS
> &CELL
> A 5.5 0.0 0.0
> B 0.0 5.75 0.0
> C 0.0 0.0 7.11
> MULTIPLE_UNIT_CELL 1 1 1
> &END CELL
> &COORD
> Fe 0.0 0.0 0.0
> Fe 2.7 2.1 3.6
> O 1.8 0.0 6.8
> O 4.5 0.0 5.6
> O 0.0 1.8 0.3
> &END COORD
>
> &KIND Fe
> BASIS_SET DZVP-MOLOPT-SR-GTH
> AUX_FIT_BASIS_SET cFIT13
> POTENTIAL GTH-PBE-q16
> &END KIND
> &KIND O
> BASIS_SET DZVP-MOLOPT-SR-GTH
> AUX_FIT_BASIS_SET cFIT3
> POTENTIAL GTH-PBE-q6
> &END KIND
> &END SUBSYS
> &END FORCE_EVAL
>
>
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