cp2k does not evoke plumed at first step?
lch0... at gmail.com
Tue Nov 21 21:17:02 CET 2017
I am running cp2k with plumed. I am always wondering wether cp2k evokes
plumed at the 0-th step of simulation. I can never print my collective
variable information defined in plumed at the 0-th step (CV time series
outputted always start from the 1-st step). Also, any CV which requires
neighbor list built at the first step always crashes plumed at the 1-st
step of simulation. Turning off neighbor list in plumed fixes the problem
but neighbor list CV works in other MD codes (GROMACS, LAMMPS).
Do these mean that cp2k only evokes plumed after passing the 0-st step of
I am using cp2k 4.1 with plumed 2.3.
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