restarting Monte Carlo simulation

lar... at lbl.gov lar... at lbl.gov
Sat Nov 7 17:36:52 UTC 2015


Dear all,

I am trying to restart a Monte Carlo simulation by just changing the 
RESTART keyword within the &MOTION/&MC section from "no" to "yes" (as 
suggested in http://www.cp2k.org/howto:gemc). When I do that I get the 
following error:

 ****************************************************************************
 *** 09:23:12 ERRORL2 in input_parsing:section_vals_parse processor 0  :: 
***
 *** err=-300 found an unknown keyword RUN_TYPE in section MOLECULE       
***
 ****************************************************************************

 There are no clear instructions on how to restart this kind of simulations 
so I may be missing something in the input file, but I'm not sure what this 
error message means (the MOLECULE section doesn't have any RUN_TYPE 
attribute). The topology file didn't produce any errors in the first run so 
I am assuming it's correct. I have attached here the input and output file 
that I get. Thanks for you help in advance!

Best,
Luis
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