GEMC works with FIST but not with QS

lar... at lbl.gov lar... at lbl.gov
Fri Jan 15 23:50:04 CET 2016


Dear cp2k users,

I have successfully run a simple GEMC simulation of water using the FIST 
method to calculate the forces (input files attached). But, when I change 
the &FORCE_EVAL section to use Quickstep, the simulation gets stuck early 
on (without really outputting any error). The last line in the output file 
reads "Beginning the Monte Carlo calculation." I am having the same issue 
trying to run the GEMC example from the howto of the cp2k website 
(https://www.cp2k.org/howto:gemc). I have attached here the input and 
output files from both simulations (with FIST and with QS). Any ideas on 
why it is getting stuck would be tremendously helpful.

Thanks,
Luis
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