[CP2K:2693] single point problem

alican power... at gmail.com
Sat May 1 22:38:16 CEST 2010


I want my molecule to have a single point and use the script below to
work it. It starts normally, however, when i watch the output file as
the process works on, i see only

 CP2K| version string:                CP2K version 2.1.131
(Development Version)
 CP2K| is freely available from                          http://cp2k.berlios.de/
 CP2K| Program compiled at                          Sun Jan 17
20:42:43 EET 2010
 CP2K| Program compiled on
headnode.chem.boun.edu.tr
 CP2K| Program compiled for                                     Linux-
x86-64-g95
 CP2K| Last CVS entry
 CP2K| Input file name
input.inp
 ali... at headnode.chem.boun.edu.tr has created process number
0      7575

  **** **** ******  **  PROGRAM STARTED AT               2010-04-30
01:00:06.339
 ***** ** ***  *** **   PROGRAM STARTED ON
headnode.chem.boun.edu.tr
 **    ****   ******    PROGRAM STARTED
BY                                alican
 ***** **    ** ** **   PROGRAM PROCESS
ID                                  7575
  **** **  *******  **  PROGRAM STARTED IN         /home/alican/
CP2K_TUTORIAL/sp

 CP2K| version string:                CP2K version 2.1.131
(Development Version)
 CP2K| is freely available from                          http://cp2k.berlios.de/
 CP2K| Program compiled at                          Sun Jan 17
20:42:43 EET 2010
 CP2K| Program compiled on
headnode.chem.boun.edu.tr
 CP2K| Program compiled for                                     Linux-
x86-64-g95
 CP2K| Last CVS entry
 CP2K| Input file name
input.inp

writing and job seems to be running but does not work further and
finishes in some time.

The script i use is

&GLOBAL
  PROJECT dene
  RUN_TYPE ENERGY
  PRINT_LEVEL LOW
&END GLOBAL
&FORCE_EVAL
  METHOD Quickstep
  &DFT
   LSD
      &MGRID
      CUTOFF 158
    &END MGRID
    &QS
      METHOD PM3
        &SE
        &COULOMB
          CUTOFF [angstrom]  80.0
        &END
        &EXCHANGE
          CUTOFF [angstrom]  80.0
        &END
      &END
    &END QS
    &SCF
      SCF_GUESS ATOMIC
    &END SCF
  &END DFT
  &SUBSYS
    &CELL
      ABC 80 80 80
    &END CELL
    &TOPOLOGY
      COORDINATE PDB
      COORD_FILE_NAME dene.pdb
      CONNECTIVITY OFF
    &END
 &END SUBSYS
&END FORCE_EVAL

My molecule is http://www.2shared.com/file/a81wGuji/dene.html . It is
quite too big and i thing problem has something to do with it.. I
can't find any way to work it and i have to work it until Monday, it
is a really urgent problem.

Thank you for your help from now..

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