Project ID: plumID:22.001
Source: lammps/CaCO3/chebyshev/plumed.dat
Originally used with PLUMED version: 2.8
Stable: zipped raw stdout - zipped raw stderr - stderr
Master: zipped raw stdout - zipped raw stderr - stderr

Click on the labels of the actions for more information on what each action computes
tested onv2.9
tested onmaster
#SETTINGS NREPLICAS=2
# vim:ft=plumed
Enables syntax highlighting for PLUMED files in vim. See here for more details.
UNITS
This command sets the internal units for the code. More details
LENGTH
the units of lengths
=A
ENERGY
the units of energy
=eV
# CVs dist:
DISTANCE
Calculate the distance between a pair of atoms. More details
ATOMS
the pair of atom that we are calculating the distance between
=7345,7346
COORDINATION
Calculate coordination numbers. More details
...
LABEL
a label for the action so that its output can be referenced in the input to other actions
=coord
GROUPA
First list of atoms
=7345
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=2-7343:3
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={RATIONAL R_0=1.0 D_0=2.1 NN=4 MM=8}
NLIST
Use a neighbor list to speed up the calculation
NL_CUTOFF
The cutoff for the neighbor list
=10
NL_STRIDE
The frequency with which we are updating the atoms in the neighbor list
=10 ... COORDINATION
# Target distribution td_wt:
TD_WELLTEMPERED
Well-tempered target distribution (dynamic). More details
BIASFACTOR
The bias factor used for the well-tempered distribution
=5
# Basisset
BF_CHEBYSHEV
Chebyshev polynomial basis functions. More details
...
LABEL
a label for the action so that its output can be referenced in the input to other actions
=bfdist
ORDER
The order of the basis function expansion
=59
MINIMUM
The minimum of the interval on which the basis functions are defined
=2
MAXIMUM
The maximum of the interval on which the basis functions are defined
=12 ... BF_CHEBYSHEV
BF_CHEBYSHEV
Chebyshev polynomial basis functions. More details
...
LABEL
a label for the action so that its output can be referenced in the input to other actions
=bfcoord
ORDER
The order of the basis function expansion
=29
MINIMUM
The minimum of the interval on which the basis functions are defined
=5
MAXIMUM
The maximum of the interval on which the basis functions are defined
=9 ... BF_CHEBYSHEV
VES_LINEAR_EXPANSION
Linear basis set expansion bias. More details
...
LABEL
a label for the action so that its output can be referenced in the input to other actions
=b1
ARG
the input for this action is the scalar output from one or more other actions
=dist,coord
BASIS_FUNCTIONS
the label of the one dimensional basis functions that should be used
=bfdist,bfcoord
TEMP
the system temperature - this is needed if the MD code does not pass the temperature to PLUMED
=300.0
GRID_BINS
the number of bins used for the grid
=300,300
TARGET_DISTRIBUTION
the label of the target distribution to be used
=td_wt ... VES_LINEAR_EXPANSION
OPT_AVERAGED_SGD
Averaged stochastic gradient decent with fixed step size. More details
...
LABEL
a label for the action so that its output can be referenced in the input to other actions
=o1
BIAS
the label of the VES bias to be optimized
=b1
STRIDE
the frequency of updating the coefficients given in the number of MD steps
=10
STEPSIZE
the step size used for the optimization
=0.0005
FES_OUTPUT
how often the FES(s) should be written out to file
=100
BIAS_OUTPUT
how often the bias(es) should be written out to file
=100
COEFFS_OUTPUT
how often the coefficients should be written to file
=10
TARGETDIST_STRIDE
stride for updating a target distribution that is iteratively updated during the optimization
=100
TARGETDIST_OUTPUT
how often the dynamic target distribution(s) should be written out to file
=100
MULTIPLE_WALKERS
if optimization is to be performed using multiple walkers connected via MPI
... OPT_AVERAGED_SGD
UPPER_WALLS
Defines a wall for the value of one or more collective variables, More details
...
ARG
the input for this action is the scalar output from one or more other actions
=dist
AT
the positions of the wall
=11
KAPPA
the force constant for the wall
=12.0
EXP
the powers for the walls
=2
EPS
the values for s_i in the expression for a wall
=1
OFFSET
the offset for the start of the wall
=0
LABEL
a label for the action so that its output can be referenced in the input to other actions
=wall ... UPPER_WALLS
FLUSH
This command instructs plumed to flush all the open files with a user specified frequency. More details
STRIDE
the frequency with which all the open files should be flushed
=10
PRINT
Print quantities to a file. More details
ARG
the input for this action is the scalar output from one or more other actions
STRIDE
the frequency with which the quantities of interest should be output
=10
FILE
the name of the file on which to output these quantities
=COLVAR