[CP2K:162] Re: about output handling in cp2k

[Teodoro Laino]

Ok.. This problem with the DCD is a bug.. I'm in holiday till  
tomorrow.. once back in zurich I will work on that unless someone in  
the meantime fixes it..

teo
On 9 Jul 2007, at 19:56, Axel wrote:

>
> just updated the cvs and rechecked. yes, it still creates .dcd without
> a header. to reproduce it try the following:
> take the test/QS/H2O-md.inp file and change it:
> [akohlmey at vitriol ak]$ diff -u ../H2O-md.inp H2O-md.inp
> --- ../H2O-md.inp       2006-08-14 11:39:59.000000000 -0400
> +++ H2O-md.inp  2007-07-09 13:44:26.000000000 -0400
> @@ -65,4 +65,9 @@
>        MTS 2
>      &END NOSE
>    &END MD
> +  &PRINT
> +    &TRAJECTORY
> +      FORMAT DCD
> +    &END
> +  &END
>  &END MOTION
>
> run it and then i restart with a further modified file:
> diff -u H2O-md.inp restart.inp
> --- H2O-md.inp  2007-07-09 13:44:26.000000000 -0400
> +++ restart.inp 2007-07-09 13:46:54.000000000 -0400
> @@ -1,4 +1,9 @@
> -
> +&EXT_RESTART
> +   RESTART_FILE_NAME H2O-md-1.restart
> +   RESTART_COUNTERS  T
> +   RESTART_POS  T
> +   RESTART_VEL  T
> +&END
>  &FORCE_EVAL
>    METHOD Quickstep
>    &DFT
> @@ -48,7 +53,7 @@
>  &GLOBAL
>    FFTLIB FFTSG
>
> -  PROJECT H2O-md
> +  PROJECT H2O-md-a
>    RUN_TYPE MD
>    PRINT_LEVEL LOW
>  &END GLOBAL
>
> and bingo:
> [akohlmey at vitriol ak]$ strings H2O-md-pos-1.dcd | head -2
> CORD
> REMARK FILETYPE CORD DCD GENERATED BY
> CP2K                                      REMARK Support new DCD
> format with cell information
> [akohlmey at vitriol ak]$ strings H2O-md-a-pos-1.dcd | head -2
> [akohlmey at vitriol ak]$
>
> ...even if i am doing something wrong here, i think
> the second .dcd file should have a header.

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