PLUMED: PLUMED is starting
PLUMED: Version: 2.11.0-dev (git: a740f19-dirty) compiled on Aug 23 2026 at 15:27:33
PLUMED: Please cite these papers when using PLUMED [1][2]
PLUMED: For further information see the PLUMED web page at http://www.plumed.org
PLUMED: Root: /home/runner/opt/lib/plumed
PLUMED: LibraryPath: /home/runner/opt/lib/libplumedKernel.so
PLUMED: For installed feature, see /home/runner/opt/lib/plumed/src/config/config.txt
PLUMED: Molecular dynamics engine: driver
PLUMED: Precision of reals: 8
PLUMED: Running over 1 node
PLUMED: Number of threads: 2
PLUMED: Cache line size: 512
PLUMED: Number of atoms: 100000
PLUMED: File suffix: 
PLUMED: Timestep: 1.000000
PLUMED: KbT: 2.490000
PLUMED: Relevant bibliography:
PLUMED:   [1] The PLUMED consortium, Nat. Methods 16, 670 (2019)
PLUMED:   [2] Tribello, Bonomi, Branduardi, Camilloni, and Bussi, Comput. Phys. Commun. 185, 604 (2014)
PLUMED: Please read and cite where appropriate!
PLUMED: Finished setup
PLUMED: Action UNITS
PLUMED:   with label @0
PLUMED:   length: A = 0.1 nm
PLUMED:   energy: kj/mol
PLUMED:   time: ps
PLUMED:   charge: e
PLUMED:   mass: amu
PLUMED:   using physical units
PLUMED:   inside PLUMED, Boltzmann constant is 0.00831446
PLUMED: Action GROUP
PLUMED:   with label WaterO
PLUMED:   list of atoms:
PLUMED:  1 2 3
PLUMED: Action GROUP
PLUMED:   with label ReactiveO
PLUMED:   list of atoms:
PLUMED:  4
PLUMED: Action GROUP
PLUMED:   with label ReactiveN
PLUMED:   list of atoms:
PLUMED:  5
PLUMED: Action GROUP
PLUMED:   with label TransferableH
PLUMED:   list of atoms:
PLUMED:  6 7 8 9 10 11 12 13
PLUMED: Action GROUP
PLUMED:   with label Centers
PLUMED:   list of atoms:
PLUMED:  5 1 2 3 4
PLUMED: Action VORONOI_COORDINATION
PLUMED:   with label activity
PLUMED:   VORONOI_COORDINATION assigns 8 atoms over 5 centers with kappa 5
PLUMED:   reducing 5 selected centers with POWER=2 SIGN=ALL
PLUMED: Action VORONOI_DISTANCE
PLUMED:   with label water_to_O
PLUMED:   VORONOI_DISTANCE assigns 8 atoms over 5 centers with kappa 5
PLUMED:   reducing 3 explicit center pairs
PLUMED: Action VORONOI_DISTANCE
PLUMED:   with label water_to_N
PLUMED:   VORONOI_DISTANCE assigns 8 atoms over 5 centers with kappa 5
PLUMED:   reducing 3 explicit center pairs
PLUMED: Action PRINT
PLUMED:   with label @9
PLUMED:   with stride 1
PLUMED:   with arguments : 
PLUMED:    scalar with label activity 
PLUMED:    scalar with label water_to_O 
PLUMED:    scalar with label water_to_N 
PLUMED:   on file COLVAR
PLUMED:   with format  %f
PLUMED:                                               Cycles        Total      Average      Minimum      Maximum
PLUMED:                                                    1     0.010915     0.010915     0.010915     0.010915
