[CPMD-list] (no subject)

[Serge Ivanov]

    Hi,

 I guess, the reason is in the known bug in PI BO. 
The dirty hack is:
go to file pi_diag.F and comment out the following two lines (160 and 
161):
      CALL DCOPY(N*NKPTS,F,1,FALL,1)
      CALL GLOBAL(FALL,N*NKPTS)

Also, I had a look on your setup - it looks strange to me.
As far as I understood, you didn't equilibrate yet. Then you shouldn't do
that with centroid dynamics.
  Also, for equilibration it is highly recommended to use massive
NOSE thermostat for nuclei.
  The adiabaticity parameter of 25 and timestep of 15 do not match.
The rule of thumb would be to decrease the time step by a square root of
the adiabaticity parameter with respect to the timestep you used for
classical nuclei. 
  The convergence criterium of 10^-4 seems to be too large.
Probably there are other issues that I missed...

With regards from rainy Bochum :)
Serge


On Tue, 8 May 2007, qfzhang wrote:

> Date: Tue, 08 May 2007 16:43:45 GMT
> From: qfzhang <qfzhang at aphy.iphy.ac.cn>
> To: Axel Kohlmeyer <akohlmey at cmm.chem.upenn.edu>
> Cc: cpmd-list at cpmd.org
> Subject: Re: [CPMD-list] (no subject)
> 
> 
> Hi,
>    What do you mean _any_parallel job? It's no problem to run other parallel
> job
> s, even CP-PIMD with more than one processor groups.
>    And another problem is that when I do constrained  CP-PIMD calculations,
> only
>  one processor group method works. Do they have the same cause? 
>   
>    Best wishes
>                                                        Qianfan Zhang
>                                                        2007-05-08
> 
> Axel Kohlmeyer д:
> 
> > On Tue, 8 May 2007, qfzhang wrote:
> > 
> > 
> > can you run _any_ parallel job with that executable?
> > 
> > axel.
> > 
> > QZ> Hi,dear all!
> >    I want to use BO-PIMD for calculations, but I find that the job will
> dead a
> 
> ft
> > er reading RESTART files, and when I specify the parameter PROCESSOR
> GROUPS,an
> 
> d 
> > let it equal 1, the job works,and the only way to make it work.But the
> efficie
> 
> nc
> > y is not high.Why can\\'t I use more than one processor groups? the input
> file
>  
> is 
> > as below.
> >   &CPMD
> >   PATH INTEGRALS
> >   MOLECULAR DYNAMICS BO
> >   RESTART WAVEFUNCTION COORDINATES LATEST
> >   CONVERGENCE ORBITALS
> >    1.0e-4
> >   ODIIS
> >    15
> >    CONVERGENCE RELAX
> >    20
> >    TEMPERATURE
> >     300.d0
> >    TEMPCONTROL IONS
> >    300 20
> >    MAXSTEP
> >     9000
> >    TIMESTEP
> >     15
> > &END
> > 
> > &DFT
> >   NEWCODE
> >   FUNCTIONAL BLYP
> > &END
> > 
> > &SYSTEM
> >   ANGSTROM
> >   SYMMETRY
> >   1
> >   CELL
> >   4.13 1.0 1.0  0  0  0
> >   SCALE S=1
> >   CUTOFF
> >   80.0
> >   CHARGE
> >   1.0
> > &END
> > 
> > &ATOMS
> > ........
> > ........
> > &END
> > 
> > &PIMD
> >    CENTROID DYNAMICS
> >    TROTTER DIMENSION
> >      16
> >    NORMAL MODES
> >      25.0
> >    FACMASS
> >      1.0
> >    PRINT LEVEL
> >      1
> >    PROCESSOR GROUPS
> >     4
> > &END
> >    And the final part of the output file is as below
> >  INITIALIZATION TIME:                                1.00 SECONDS
> > 
> >  ***   PI_MDPT| SIZE OF THE PROGRAM IS   34012/2054232 kBYTES ***
> >  RV30| WARNING! NO WAVEFUNCTION VELOCITIES
> >  RESTART INFORMATION READ ON FILE                   ./RESTART_1.1
> >  RESTART INFORMATION READ ON FILE                   ./RESTART_2.1
> >  RESTART INFORMATION READ ON FILE                   ./RESTART_3.1
> >  RESTART INFORMATION READ ON FILE                   ./RESTART_4.1
> > p0_9445:  p4_error: interrupt SIGx: 6
> > rm_l_2_1817: (25.589844) net_send: could not write to fd=5, errno = 104
> > 
> > 
> >   Best wishes
> >                                             Qianfan Zhang
> >                                              2007-05-08
> > 
> > 
> > -- 
> > =======================================================================
> > Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
> >    Center for Molecular Modeling   --   University of Pennsylvania
> > Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
> > tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
> > =======================================================================
> > If you make something idiot-proof, the universe creates a better idiot.
> > 
> 
> 
> 
>