Something about MC project
obfis... at gmail.com
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.
On Mar 3, 9:49 am, Igor Ying Zhang <wenx... at gmail.com> 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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