Segmentation fault bug in hybrid functional HFX calculations

[Matt W]

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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