Project ID: plumID:19.081
Source: Al/01_References/Bcc-Fcc/BainTransformation/Example/1500K-30GPa/plumed.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

Click on the labels of the actions for more information on what each action computes
tested onv2.10
tested onmaster
# vim:ft=plumedEnables syntax highlighting for PLUMED files in vim. See here for more details. 

RESTARTActivate restart. More details
energy: ENERGYCalculate the total potential energy of the simulation box. More details
vol: VOLUMECalculate the volume of the simulation box. More details
cell: CELLCalculate the components of the simulation cell More details
lambda1: 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=cell.cz FUNCthe function you wish to evaluate=(x/4-0.378810046139)/(0.296244982844-0.378810046139) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO lambda2: 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=cell.ax FUNCthe function you wish to evaluate=(x/4-0.378810046139)/(sqrt(2)*0.296244982844-0.378810046139) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO 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=lambda1,lambda2 FUNCthe function you wish to evaluate=(x-y)*(x-y) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO # 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=-0.5 MAXIMUMThe maximum of the interval on which the basis functions are defined=1.5 # Target distribution td_welltemp: TD_WELLTEMPEREDWell-tempered target distribution (dynamic). More details BIASFACTORThe bias factor used for the well-tempered distribution=15 # Expansion
VES_LINEAR_EXPANSIONLinear basis set expansion bias. More details ... ARGthe labels of the scalars on which the bias will act=lambda1 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=1500.0 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_DUMMYDummy optimizer for debugging. This action has hidden defaults. 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 COEFFS_OUTPUT how often the coefficients should be written to file=10 ... OPT_DUMMY
wall1: UPPER_WALLSDefines a wall for the value of one or more collective variables, More details ARGthe arguments on which the bias is acting=lambda1 ATthe positions of the wall=1. EXP the powers for the walls=2 KAPPAthe force constant for the wall=10000. wall2: LOWER_WALLSDefines a wall for the value of one or more collective variables, More details ARGthe arguments on which the bias is acting=lambda1 ATthe positions of the wall=0. EXP the powers for the walls=2 KAPPAthe force constant for the wall=10000. wall3: 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. EXP the powers for the walls=2 KAPPAthe force constant for the wall=10000. 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