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