Problem in MC simulation of cyclic molecules (CP2K 3.0)

robert.... at gmail.com robert.... at gmail.com
Wed Jan 11 21:00:22 CET 2017


Dear all,

I am trying to perform Monte Carlo simulation on cyclic molecules in the 
gas-phase (intended for conformational analysis). I have attached the 
corresponding input and the topology, this is a test simulation on 
cyclopentane. The first energy evaluation is working perfectly fine but 
when the first MC step is about to be carried out, the calculation stops 
doing anything. The calculation is not crashing initially, only after a few 
hours at that stage without any visible progress in the calculation (but 
overall memory usage is very high) and I don't get an error message that I 
could work with. I have the same problem on several other molecules, all 
cyclic. When I use the exact same input on a different acylic molecule, I 
tested for instance propane, but also others, everything is working 
perfectly fine and the 1000 MC steps are finished within minutes. I have 
tried to figure out what the problem could be but haven't a solution yet. 
Does anyone have an idea what could go wrong here? Thank you in advance for 
any help.

Robert


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