[CP2K:3119] Re: Something about MC project

Igor Ying Zhang wenx... at gmail.com
Thu Mar 3 14:49:56 UTC 2011

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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