[CP2K:2694] single point problem

Laino Teodoro teodor... at gmail.com
Sat May 1 22:47:18 CEST 2010


The code is probably working but since you say that it is a big  
molecule it may just be that :

-) computer is swapping
-) takes lot of time on 1 CPU

Probably just running with a parallel CP2K version should help you to  
have this molecule ready for monday.
Teo

On 1 May 2010, at 22:38, alican wrote:

> 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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