Something about MC project

Matt McGrath obfis... at
Fri Mar 4 13:01:33 UTC 2011

Hi Igor.  You are right, it would be better if some error messages
were given in those cases.

In the first case, it seems I was mistaken: the name of the psf file
doesn't matter (I changed it a while back).  So I think that the error
should have been caused by there being two molecules in the .psf file,
instead of having two separate psf files.  I don't see at the moment
how this could be checked (the .psf and MC routines are in quite
different places), but I will think about it.  There should be a way.

I have just committed a change to CVS to check the keywords to make
sure there is one value for each molecule type.  So the second issue
should be better, now.

                                            Cheers, Matt

On Mar 3, 9:49 am, Igor Ying Zhang <wenx... at> wrote:
> Hi Matt:
>     With your kindly help, I can now play with the MC module for
> conformation analysis.
>     However, It is really unconfortable for the newbie that there are no
> error informations printed out for some input mistakes.
>     In my experience, there are some cases as follow:
>     1) With a wrong name of psf files, CP2K aborts without any information.
>     2) For the system contained 2 molecule types, if the set of keywords
> ("RMBOND, RMTRANS ...") are stated as only 1 real number, for example
> "RMBOND 0.074", CP2K pends between the first and second step, and aborts
> somehow without any information.
>     I hope these will be useful.
> Best wishes!
> Igor Ying Zhang

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