[CPMD-list] (no subject)

[Axel Kohlmeyer]

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 aft
er reading RESTART files, and when I specify the parameter PROCESSOR GROUPS,and 
let it equal 1, the job works,and the only way to make it work.But the efficienc
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.