[Pw_forum] prob with cp-wf

[Somesh Kumar Bhattacharya]

Below is the input file for H2O molecule that works for a serial case :


&CONTROL
  calculation   = "cp-wf",
  restart_mode  = "from_scratch",
  nstep         = 1000,
  iprint        = 100,
  isave         = 100,
  dt            = 4.D0,
  ndr           = 50,
  ndw           = 51,
  etot_conv_thr = 1.D-16,
  ekin_conv_thr = 1.D-16,
  prefix        = "h2o_mol",
  pseudo_dir    = '/home/somesh/QE/pseudo/'
  outdir        = '.',
/
&SYSTEM
  ibrav     = 1,
  celldm(1) = 20.0,
  nat       = 3,
  ntyp      = 2,
  ecutwfc   = 25.D0,
  nspin = 2,
  tot_magnetization = 0
!  nr1b = 10, nr2b = 10, nr3b = 10,
/
&ELECTRONS
  emass             = 350.D0,
  emass_cutoff      = 3.D0,
  ortho_eps         = 5.D-8,
  ortho_max         = 250,
  electron_dynamics = "damp",
  electron_damping  = 0.15,
/
&IONS
  ion_dynamics = "none",
/
&WANNIER
  adapt  = .true.,
  nsteps = 100,
/
ATOMIC_SPECIES
O  16.D0  O.blyp-mt.UPF
H   2.D0  H.blyp-vbc.UPF
ATOMIC_POSITIONS (bohr)
O     10.0000    10.0000    10.000
H     11.7325     9.6757    10.000
H      9.6757    11.7325    10.000

When I tried to run it in parallel, it fails. As I described in my last
message, I was giving number of processors < number of wannier functions.

Regards

Somesh

P.S. I never tried to run the 64 molecule case on a desktop.



On Tue, Sep 21, 2010 at 4:31 PM, Paolo Giannozzi <giannozz at democritos.it>wrote:

> Somesh Kumar Bhattacharya wrote:
>
> > The calculation fails on cineca machines. I don't have any other machine
> > to test it.
>
> it's too big to be run on a desktop pc. You should first of all
> find out if the memory is sufficient.
>
> > Secondly, I can run a similar calculation of a single H2O molecule in
> > serial on a desktop. However, when I try to do the same single molecule
> > H2O on a parallel version,  it gives the same segmentation error.
>
> how do you know it is "the same"? There are 1001 reasons that can
> lead to a segmentation fault, insufficient memory being the most
> obvious.
>
> Anyway: please provide a small test that can be run on a desktop PC
>
> P.
> --
> Paolo Giannozzi, Democritos and University of Udine, Italy
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>



-- 
Somesh Kr. Bhattacharya
Post Doctoral Fellow
Room No. 263,
Leonardo Building,
The Abdus Salam International Centre for Theoretical Physics
Strada Costiera, 11
I-34014 Trieste
Italy
Phone: +39-040-2240399
http://portal.ictp.it/cmsp/members/postdoctoral-fellows/somesh-kumar-bhattacharya/
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