59 lines
2.8 KiB
Plaintext
59 lines
2.8 KiB
Plaintext
PLUMED: PLUMED is starting
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PLUMED: Version: 2.6.0 (git: Unknown) compiled on Feb 13 2020 at 15:49:44
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PLUMED: Please cite these papers when using PLUMED [1][2]
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PLUMED: For further information see the PLUMED web page at http://www.plumed.org
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PLUMED: Root: /home/akohlmey/compile/lammps/build-gcc/plumed_build-prefix/lib/plumed
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PLUMED: For installed feature, see /home/akohlmey/compile/lammps/build-gcc/plumed_build-prefix/lib/plumed/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 4 nodes
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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 = 0.1 nm
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PLUMED: energy: kcal/mol = 4.184 kj/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 0.0019872
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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] The PLUMED consortium, Nat. Methods 16, 670 (2019)
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PLUMED: [2] 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 Minimum Maximum
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PLUMED: 1 0.010018 0.010018 0.010018 0.010018
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PLUMED: 1 Prepare dependencies 102 0.000241 0.000002 0.000001 0.000003
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PLUMED: 2 Sharing data 102 0.002132 0.000021 0.000006 0.000151
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PLUMED: 3 Waiting for data 102 0.001640 0.000016 0.000008 0.000067
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PLUMED: 4 Calculating (forward loop) 102 0.000825 0.000008 0.000005 0.000013
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PLUMED: 5 Applying (backward loop) 102 0.000522 0.000005 0.000002 0.000015
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PLUMED: 6 Update 102 0.001755 0.000017 0.000011 0.000067
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