QS simulation from regtests hangs with no error message

lar... at lbl.gov lar... at lbl.gov
Mon Aug 3 16:56:17 UTC 2015

Hi Samuel,

Thanks for the reply. I am not sure what you mean with "changing the code" 
but the only thing I did was to compile cp2k using the trunk version of 
libxc. I didn't change any of the routines of cp2k. I was doing some 
testing and even some of the original regtests hang. However, as I mention 
in my previous post, I have sucessfully ran QS simulations using B97MV and 
other functionals as well (I attached and example of input file that runs 
fine in the previous post).

What I don't understand is why some of the simulations hang and others run 
fine, and I was expecting that maybe other more experienced users of cp2k 
could provide an explanation or a hint as to where the problem may be. If I 
wouldn't be able to run any jobs at all I would assume that I did something 
wrong compiling the program, but because some of them run fine and the ones 
that don't run just hang without error message I am kind of lost. 


On Monday, August 3, 2015 at 1:06:48 AM UTC-7, Samuel Andermatt wrote:
> Since you apparently changed the code to include the XC_MGGA_XC_B97M_V 
> functional, it's probably not possible for us to figure out what goes wrong.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20150803/4965c6f4/attachment.htm>

More information about the CP2K-user mailing list