The ABINIT Users Mailing List ( CLOSED )

[Matteo Giantomassi <gmatteo@pcpm.ucl.ac.be>]

> I have tried GW calculation with the same input file (with or without
> mkmem=0) using paralleised Abinit  V5.4.3, and without commenting the
> line number 1236 of the subroutine csigme.F90.

Well, I hope you've commented screening.F90 instead of csigme.F90. 
Also because in csigme.F90 the line 1236 doesn't exist!

> The jobs have been
> succesfully completed.  This seems OK to me. Is it still better to
> comment the line, though?

If you want to run a screening calculation (optdriver=3) with 
version 5.4.3, you have to comment that line.

BTW: the mkmem=0 option is not yet implemented when optdriver=4. 
You might try the parallelism over bands (i.e gwpara=2), if you really need 
to decrease the memory per processor,

Regards,
Matteo Giantomassi


> I'm trying to further increase more nkptgw to cover all k-points used to
> generate the KSS file. Hope this works. Thanks to the Abinit team.
>
> Best regards,
> Thanusit Burinprakhon
>
> > On October 9, 2007 6:54:49 PM ICT, "Matteo Giantomassi"
> <gmatteo@pcpm.ucl.ac.be> wrote:
> > Dear Thanusit,
> >
> > The crash is due to the array mpi_enreg%proc_distrb which is allocated
> > inside csigme.F90, but not deallocated before exiting the subroutine.
> >
> > As a consequence, when csigme.F90 is called to calculate the GW
> corrections
> > for the second point, the code tries to allocate an already allocated
> array
> > and the job crashes.
> >
> > If I remember well, this problem was fixed in v5.4.0, thus I suggest
> using v.5.4.3
> > if you want to use multiple k-points during the same GW calculation,
> >
> > Unfortunately, I found that v5.4.3 presents a small problem (not a
> BUG) that might
> > lead to a segmentation fault.
> >
> > To avoid this problem you have to comment the line number 1236 of the 
> > subroutine
> > screening.F90 that is located in the src/21drive directory.
> >
> > Best Regards,
> > Matteo Giantomassi
> >
> >
> > On Fri, 5 Oct 2007, thanusit@kku.ac.th wrote:
> >
> > > Dear All
> > >
> > > I tried to run GW calculation to Si band structure with the
> > > parallelised Abinit:abinip, version 5.3.4. My input file is given
> > > below. The predetermined KSS and SCR files: *i_KSS, and *i_SCR were
> > > used for the GW calculation input.
> > >
> > > I've got a problem like this:
> > >
> > > If only one k-point is set for GW calculation, i.e.
> > >
> > > nkptgw    1
> > > kptgw     0.000000  0.000000 0.000000
> > > bdgw      1  10
> > >
> > > then the calculation was completed nicely.
> > >
> > > But when I increased the number of k-points to more than 1, for example
> > > the gw parameters are set to
> > >
> > > nkptgw    3
> > > kptgw     0.500000  0.500000   0.000000
> > >          0.500000  0.000000    0.000000
> > >          0.000000  0.000000    0.000000
> > > bdgw      1  10
> > >          1  10
> > >          1  10
> > >
> > > the abinip couldn't finish the calculation.
> > > (Note that all the k-point specified are in the
> > > ground state set for constructing the KSS file)
> > >
> > > I got the messeage at the end of the log file like this:
> > >
> > > ------------------------------------
> > > ...
> > > ...
> > > sigma : loop over k point, treating k point number    1
> > > standard GW with PPM
> > > Perturbative Calculation
> > > calculating <nk|sigma|nk>
> > > k =    0.500   0.500   0.000
> > > bands n = from   1 to  10
> > >
> > > calculation status (   256 to be completed):
> > >           1
> > > csigme : ik=     1
> > >           2
> > > csigme : ik=     2
> > > ...
> > > ...
> > > ...
> > >
> > > csigme : ik=    32
> > >          33
> > > rank 0 in job 77  tanusit.physics.kku.net_34937
> > >  caused collective abort of all ranks
> > >  exit status of rank 0: killed by signal 9
> > > -------------------------------------------------------
> > >
> > > Could any one help please?
> > >
> > >
> > > Best regards,
> > > Thanusit Burinprakhon
> > >
> > >
> > > My Input file
> > > ------------------------------------------------------------------------
> > > # Crystalline silicon
> > > # Calculation of the GW correction to the Si ground states
> > > # Use pre-deterimined KSS and SRC data with GGA
> > >
> > > mkmem     0
> > > kptopt   1
> > > ngkpt    4 4 4
> > >
> > > # GW corrections
> > > inclvkb 0
> > > optdriver    4
> > > getkss       1
> > > getscr       1
> > > nband        100
> > > ecutwfn      5.0
> > > ecutsigx     6.0
> > >
> > > nkptgw    1
> > > kptgw     0.000000  0.000000 0.000000
> > > bdgw      1  10
> > >
> > > # Definition of the unit cell: fcc
> > > acell  3*5.43 angstrom
> > > rprim  0.0  0.5  0.5
> > >       0.5  0.0  0.5
> > >       0.5  0.5  0.0
> > > # Definition of the atom types
> > > ntypat  1
> > > znucl 14
> > >
> > > # Definition of the atoms
> > > natom 2
> > > typat  1 1
> > > xred
> > >      0.0  0.0  0.0
> > >      0.25 0.25 0.25
> > >
> > > # Definition of the planewave basis set
> > > ecut 8.0
> > >
> > > # Definition of the SCF procedure
> > > nstep   100
> > > diemac  12.0
> > > ixc 11
> > > tolwfr  1.0d-10
> > > iscf 5
> > > nsym 0
> > > symmorphi 0
> > >
> > > ------------------------------
> > > End of input files
>
> Dr Thanusit Burinprakhon
> Physics Department, Faculty of Science
> Khon Kaen university
> Khon Kaen, Thailand
> 40002
>
> tel 00 66 4320-2222 ext. 2248
> mobile  00 66 86-8620510