**Project ID:** plumID:19.081

**Source:** Al/01_References/Liquid-Solid/Fcc/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 detailsFILE=../../../../../RefCV.cppfile to be loadedenergy:ENERGYCalculate the total potential energy of the simulation box. More detailsvol:VOLUMECalculate the volume of the simulation box. More detailsREFCV... SPECIES=1-256 SIGMA=0.04 LATTICE_CONSTANTS=0.38 CRYSTAL_STRUCTURE=FCC LABEL=This action is not part of PLUMED and was included by using a LOAD command More detailsrefcvMORE_THAN={RATIONAL R_0=0.5 NN=12 MM=24} MEAN ... REFCV

# Construct a bias potential using VES # # Basis functionsbf1:BF_LEGENDRELegendre polynomials basis functions. More detailsORDER=20The order of the basis function expansionMINIMUM=0.0The minimum of the interval on which the basis functions are definedMAXIMUM=256.0The maximum of the interval on which the basis functions are defined

# Target distributiontd_welltemp:TD_WELLTEMPEREDWell-tempered target distribution (dynamic). More detailsBIASFACTOR=50The bias factor used for the well-tempered distribution

# ExpansionVES_LINEAR_EXPANSION...Linear basis set expansion bias. More detailsARG=refcv.morethanthe input for this action is the scalar output from one or more other actionsBASIS_FUNCTIONS=the label of the one dimensional basis functions that should be usedbf1TEMP=1500.0the system temperature - this is needed if the MD code does not pass the temperature to PLUMEDGRID_BINS=300the number of bins used for the gridTARGET_DISTRIBUTION=the label of the target distribution to be usedtd_welltempLABEL=a label for the action so that its output can be referenced in the input to other actionsb1... VES_LINEAR_EXPANSION

# Optimization algorithmOPT_AVERAGED_SGD...Averaged stochastic gradient decent with fixed step size. More detailsBIAS=the label of the VES bias to be optimizedb1STRIDE=500the frequency of updating the coefficients given in the number of MD stepsLABEL=a label for the action so that its output can be referenced in the input to other actionso1STEPSIZE=10the step size used for the optimizationFES_OUTPUT=500how often the FES(s) should be written out to fileBIAS_OUTPUT=500how often the bias(es) should be written out to fileTARGETDIST_OUTPUT=500how often the dynamic target distribution(s) should be written out to fileCOEFFS_OUTPUT=100how often the coefficients should be written to fileTARGETDIST_STRIDE=500 ... OPT_AVERAGED_SGDstride for updating a target distribution that is iteratively updated during the optimizationQ6Calculate sixth order Steinhardt parameters. More detailsSPECIES=1-256this keyword is used for colvars such as coordination numberSWITCH={CUBIC D_0=0.25 D_MAX=0.35}the switching function that it used in the construction of the contact matrixVMEANcalculate the norm of the mean vectorLABEL=a label for the action so that its output can be referenced in the input to other actionsq6diff:MATHEVALAn alias to the CUSTOM function that can also be used to calaculate combinations of variables using a custom expression. More detailsARG=the input to this functionq6.vmean,refcv.meanFUNC=(x-0.064)/(0.461-0.064)-(y-0.251)/(0.752-0.251the function you wish to evaluatePERIODIC=NOif the output of your function is periodic then you should specify the periodicity of the functionUPPER_WALLSDefines a wall for the value of one or more collective variables, More detailsARG=the arguments on which the bias is actingdiffAT=0.05the positions of the wallKAPPA=500000the force constant for the wallEXP=2the powers for the wallsLABEL=a label for the action so that its output can be referenced in the input to other actionsuwallPrint quantities to a file. More detailsARGthe input for this action is the scalar output from one or more other actionsFILE=COLVARthe name of the file on which to output these quantitiesSTRIDE=500the frequency with which the quantities of interest should be output