Project ID: plumID:19.081
Source: Al/01_References/Liquid-Solid/Bcc/2000K-30GPa/plumed.start.dat
Originally used with PLUMED version: 2.6-dev
Stable: zipped raw stdout - zipped raw stderr - stderr
Master: zipped raw stdout - zipped raw stderr - stderr
# vim:ft=plumedEnables syntax highlighting for PLUMED files in vim. See here for more details.
LOADLoads a library, possibly defining new actions. More details FILEfile to be loaded=../../../../../RefCV.cpp energy: ENERGYCalculate the total potential energy of the simulation box. More details
vol: VOLUMECalculate the volume of the simulation box. More details
REFCVThis action is not part of PLUMED and was included by using a LOAD command More details ... SPECIES=1-250 SIGMA=0.045 LATTICE_CONSTANTS=0.3 CRYSTAL_STRUCTURE=BCC LABEL=refcv MORE_THAN={RATIONAL R_0=0.5 NN=12 MM=24} MEAN ... REFCV
# Construct a bias potential using VES # # Basis functions
bf1: BF_LEGENDRELegendre polynomials basis functions. More details ORDERThe order of the basis function expansion=20 MINIMUMThe minimum of the interval on which the basis functions are defined=0.0 MAXIMUMThe maximum of the interval on which the basis functions are defined=250.0 # Target distribution td_welltemp: TD_WELLTEMPEREDWell-tempered target distribution (dynamic). More details BIASFACTORThe bias factor used for the well-tempered distribution=200 # Expansion
VES_LINEAR_EXPANSIONLinear basis set expansion bias. More details ... ARGthe labels of the scalars on which the bias will act=refcv.morethan BASIS_FUNCTIONSthe label of the one dimensional basis functions that should be used=bf1 TEMPthe system temperature - this is needed if the MD code does not pass the temperature to PLUMED=2000.0 GRID_BINSthe number of bins used for the grid=300 TARGET_DISTRIBUTIONthe label of the target distribution to be used=td_welltemp LABELa label for the action so that its output can be referenced in the input to other actions=b1 ... VES_LINEAR_EXPANSION
# Optimization algorithm
OPT_AVERAGED_SGDAveraged stochastic gradient decent with fixed step size. More details ... BIASthe label of the VES bias to be optimized=b1 STRIDEthe frequency of updating the coefficients given in the number of MD steps=500 LABELa label for the action so that its output can be referenced in the input to other actions=o1 STEPSIZEthe step size used for the optimization=10. FES_OUTPUThow often the FES(s) should be written out to file=500 BIAS_OUTPUThow often the bias(es) should be written out to file=500 TARGETDIST_OUTPUThow often the dynamic target distribution(s) should be written out to file=500 COEFFS_OUTPUT how often the coefficients should be written to file=100 TARGETDIST_STRIDEstride for updating a target distribution that is iteratively updated during the optimization=500 ... OPT_AVERAGED_SGD
Q6Calculate sixth order Steinhardt parameters. More details SPECIESthis keyword is used for colvars such as coordination number=1-250 SWITCHthe switching function that it used in the construction of the contact matrix={CUBIC D_0=0.25 D_MAX=0.35} VMEAN calculate the norm of the mean vector LABELa label for the action so that its output can be referenced in the input to other actions=q6 diff: MATHEVALAn alias to the CUSTOM function that can also be used to calaculate combinations of variables using a custom expression. More details ARGthe values input to this function=q6.vmean,refcv.mean FUNCthe function you wish to evaluate=(x-0.0652)/(0.4167-0.0652)-(y-0.3232)/(0.7579-0.3232) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO UPPER_WALLSDefines a wall for the value of one or more collective variables, More details ARGthe arguments on which the bias is acting=diff ATthe positions of the wall=0.05 KAPPAthe force constant for the wall=500000 EXP the powers for the walls=2 LABELa label for the action so that its output can be referenced in the input to other actions=uwall
PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=* FILEthe name of the file on which to output these quantities=COLVAR STRIDE the frequency with which the quantities of interest should be output=500