The ABINIT Users Mailing List ( CLOSED )

[Fabien Bruneval <fabien.bruneval@polytechnique.fr>]

In Paris, we encountered the same kind of problems with the intel 
fortran compiler. It seems that ifort does nasty things with the stack 
memory.

Can you try to set the stack size of your machine to maximum with the 
statement:
ulimit -s unlimited

and then run again your calculations in the same sesssion.

Tell me if it solves the problem.


Fabien



dylu@ucdavis.edu wrote:
> Indeed it is the memory issue. I ran a test job with smaller npwwfn, nband, and npwsigx. Abinit 5.1.2 finished the job, while Abinit 4.6.5 quit when reading the KSS file giving an error message "Segmentation fault (core dumped)". I 
> guess that the KSS file reader handles memeory differently in these two versions.
>
> Deyu
>
> # Si5H12 in a SC box
> # convergence test against ecuteps
>
> ndtset 2
> acell 25 25 25
> #ecut     15.0
> ecut     3.5
> istwfk   1
>
> # DATASET 1: Calculation of the screening (epsilon^-1 matrix)
> optdriver1  3
> getkss     1
> #npwwfn11    1503 #1503               1.579
> #npwwfn21    2109 #2109               2.021
> #npwwfn31    2969 #2969               2.527
> #npwwfn41    3431 #3431               2.779
> #npwwfn51    3911 #3911               3.032
> npwwfn1     895
> nband1      32
> nsheps      25 #25                    305               0.537
> #nqptdm     1
> #qptdm      0.000010    0.000020    0.000030
>
> #DATASET 2: Calculation of the Self-Energy matrix elements (GW corrections)
>
> optdriver2  4
> getscr2     -1
> npwwfn2     895
> npwsigx2    895
> nband2      32
> nkptgw        1
> kptgw        0.000    0.000    0.000
> bdgw         14 18
>
> # GW calculation general parameters
> ppmfrq      4.3 eV
>
> #Definition of the atom types
> ntypat 2          # There are 2 types of atom
> znucl 14  1       # The keyword "znucl" refers to the atomic number of the
>                   # possible type(s) of atom. The pseudopotential(s)
>                   # mentioned in the "files" file must correspond
>                   # to the type(s) of atom. Here, the only type is Hydrogen.
> natom 17          # There are two atoms
> typat 5*1 12*2    # Silicon: 1-5; Hydrogen: 6-17
>
> #Definition of the k-point grid
> nkpt 1            # Only one k point is needed for isolated system,
>                   # taken by default to be 0.0 0.0 0.0
> diemac 1.0        # Although this is not mandatory, it is worth to
>                   # precondition the SCF cycle. The model dielectric
> diemix 0.5        # function used as the standard preconditioner
>                   # is described in the "dielng" input variable section.
>                   # Here, we follow the prescriptions for molecules
>                   # in a big box
>
> #Definition of the atoms
> xcart  0.0  0.0  0.0   # EXP Si-H bond length 2.797 Bohr (1.48 A)
>    2.5168172178E+00   -2.5168172178E+00   -2.5168172178E+00
>    -2.5168172178E+00   2.5168172178E+00   -2.5168172178E+00
>    -2.5168172178E+00   -2.5168172178E+00   2.5168172178E+00
>    2.5168172178E+00   2.5168172178E+00   2.5168172178E+00
>    4.1600819556E+00   -4.1600819556E+00   -9.1988967829E-01
>    4.1600819556E+00   -9.1988967829E-01   -4.1600819556E+00
>    9.1988967829E-01   -4.1600819556E+00   -4.1600819556E+00
>    -9.1988967829E-01   4.1600819556E+00   -4.1600819556E+00
>    -4.1600819556E+00   9.1988967829E-01   -4.1600819556E+00
>    -4.1600819556E+00   4.1600819556E+00   -9.1988967829E-01
>    -4.1600819556E+00   -4.1600819556E+00   9.1988967829E-01
>    -4.1600819556E+00   -9.1988967829E-01   4.1600819556E+00
>    -9.1988967829E-01   -4.1600819556E+00   4.1600819556E+00
>    9.1988967829E-01   4.1600819556E+00   4.1600819556E+00
>    4.1600819556E+00   9.1988967829E-01   4.1600819556E+00
>    4.1600819556E+00   4.1600819556E+00   9.1988967829E-01
>
> # Use only symmorphic operations
> symmorphi 0