[CPMD-list] (no subject)

[qfzhang]

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.
>