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
#SETTINGS NREPLICAS=2 # vim:ft=plumedEnables syntax highlighting for PLUMED files in vim. See here for more details. UNITSThis command sets the internal units for the code. More details LENGTHthe units of lengths=A ENERGYthe units of energy=eV # CVs dist : DISTANCECalculate the distance between a pair of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=7345,7346 COORDINATIONCalculate coordination numbers. More details ... LABELa label for the action so that its output can be referenced in the input to other actions=coord GROUPAFirst list of atoms=7345 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=2-7343:3 SWITCHThis 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_CUTOFFThe cutoff for the neighbor list=10 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=10 ... COORDINATION
# Target distribution td_wt: TD_WELLTEMPEREDWell-tempered target distribution (dynamic). More details BIASFACTORThe bias factor used for the well-tempered distribution=5 # Basisset BF_CHEBYSHEVChebyshev polynomial basis functions. More details ... LABELa label for the action so that its output can be referenced in the input to other actions=bfdist ORDERThe order of the basis function expansion=59 MINIMUMThe minimum of the interval on which the basis functions are defined=2 MAXIMUMThe maximum of the interval on which the basis functions are defined=12 ... BF_CHEBYSHEV
BF_CHEBYSHEVChebyshev polynomial basis functions. More details ... LABELa label for the action so that its output can be referenced in the input to other actions=bfcoord ORDERThe order of the basis function expansion=29 MINIMUMThe minimum of the interval on which the basis functions are defined=5 MAXIMUMThe maximum of the interval on which the basis functions are defined=9 ... BF_CHEBYSHEV
VES_LINEAR_EXPANSIONLinear basis set expansion bias. More details ... LABELa label for the action so that its output can be referenced in the input to other actions=b1 ARGthe labels of the scalars on which the bias will act=dist,coord BASIS_FUNCTIONSthe label of the one dimensional basis functions that should be used=bfdist,bfcoord TEMPthe system temperature - this is needed if the MD code does not pass the temperature to PLUMED=300.0 GRID_BINSthe number of bins used for the grid=300,300 TARGET_DISTRIBUTIONthe label of the target distribution to be used=td_wt ... VES_LINEAR_EXPANSION
OPT_AVERAGED_SGDAveraged stochastic gradient decent with fixed step size. This action has hidden defaults. More details ... LABELa label for the action so that its output can be referenced in the input to other actions=o1 BIASthe label of the VES bias to be optimized=b1 STRIDEthe frequency of updating the coefficients given in the number of MD steps=10 STEPSIZEthe step size used for the optimization=0.0005 FES_OUTPUThow often the FES(s) should be written out to file=100 BIAS_OUTPUThow often the bias(es) should be written out to file=100 COEFFS_OUTPUT how often the coefficients should be written to file=10 TARGETDIST_STRIDEstride for updating a target distribution that is iteratively updated during the optimization=100 TARGETDIST_OUTPUThow 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_WALLSDefines a wall for the value of one or more collective variables, More details ... ARGthe arguments on which the bias is acting=dist ATthe positions of the wall=11 KAPPAthe 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. LABELa label for the action so that its output can be referenced in the input to other actions=wall ... UPPER_WALLS
FLUSHThis command instructs plumed to flush all the open files with a user specified frequency. More details STRIDEthe frequency with which all the open files should be flushed=10 PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=* STRIDE the frequency with which the quantities of interest should be output=10 FILEthe name of the file on which to output these quantities=COLVAR