PLUMED: PLUMED is starting PLUMED: Version: 2.4.2 (git: Unknown) compiled on Jul 11 2018 at 19:09:03 PLUMED: Please cite this paper when using PLUMED [1] PLUMED: For further information see the PLUMED web page at http://www.plumed.org PLUMED: Root: /Users/gareth/MD_code/lammps-permanent/lammps/lib/plumed/plumed2-2.4.2/ PLUMED: For installed feature, see /Users/gareth/MD_code/lammps-permanent/lammps/lib/plumed/plumed2-2.4.2//src/config/config.txt PLUMED: Molecular dynamics engine: LAMMPS PLUMED: Precision of reals: 8 PLUMED: Running over 1 node PLUMED: Number of threads: 1 PLUMED: Cache line size: 512 PLUMED: Number of atoms: 2004 PLUMED: File suffix: PLUMED: FILE: plumed.dat PLUMED: Action UNITS PLUMED: with label @0 PLUMED: length: A PLUMED: energy: kcal/mol PLUMED: time: ps PLUMED: charge: e PLUMED: mass: amu PLUMED: using physical units PLUMED: inside PLUMED, Boltzmann constant is 0.001987 PLUMED: Action DISTANCE PLUMED: with label dd PLUMED: between atoms 45 48 PLUMED: using periodic boundary conditions PLUMED: Action RESTRAINT PLUMED: with label @2 PLUMED: with arguments dd PLUMED: added component to this action: @2.bias PLUMED: at 6.000000 PLUMED: with harmonic force constant 2000.000000 PLUMED: and linear force constant 0.000000 PLUMED: added component to this action: @2.force2 PLUMED: Action PRINT PLUMED: with label @3 PLUMED: with stride 1 PLUMED: with arguments dd PLUMED: on file colvar PLUMED: with format %f PLUMED: END FILE: plumed.dat PLUMED: Timestep: 0.002000 PLUMED: KbT has not been set by the MD engine PLUMED: It should be set by hand where needed PLUMED: Relevant bibliography: PLUMED: [1] Tribello, Bonomi, Branduardi, Camilloni, and Bussi, Comput. Phys. Commun. 185, 604 (2014) PLUMED: Please read and cite where appropriate! PLUMED: Finished setup PLUMED: Cycles Total Average Minumum Maximum PLUMED: 1 0.020354 0.020354 0.020354 0.020354 PLUMED: 1 Prepare dependencies 102 0.000256 0.000003 0.000001 0.000006 PLUMED: 2 Sharing data 102 0.010002 0.000098 0.000078 0.000546 PLUMED: 3 Waiting for data 102 0.001398 0.000014 0.000011 0.000072 PLUMED: 4 Calculating (forward loop) 102 0.001797 0.000018 0.000013 0.000058 PLUMED: 5 Applying (backward loop) 102 0.002666 0.000026 0.000022 0.000062 PLUMED: 6 Update 102 0.001126 0.000011 0.000007 0.000055