Project ID: plumID:20.022
Source: sodium/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
# vim:ft=plumedEnables syntax highlighting for PLUMED files in vim. See here for more details.
#+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++# # # # This input generates a multithermal-multibaric simulation that # # samples a whole range of temperatures and pressures, while also # # enhancing the sampling of a crystallinity order parameter # # # #+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++#
ene:ENERGYvol:Calculate the total potential energy of the simulation box. More detailsVOLUMECalculate the volume of the simulation box. More detailsENVIRONMENTSIMILARITY...Measure how similar the environment around atoms is to that found in some reference crystal structure. More detailsLABEL=refcva label for the action so that its output can be referenced in the input to other actionsSPECIES=1-250this keyword is used for colvars such as coordination numberSIGMA=0.065Broadening parameterLATTICE_CONSTANTS=0.423Lattice constantsCRYSTAL_STRUCTURE=BCCTargeted crystal structureMORE_THAN={RATIONAL R_0=0.5 NN=12 MM=24}calculate the number of variables more than a certain target valueMEAN... ENVIRONMENTSIMILARITYtake the mean of these variables
mtp:ECV_MULTITHERMAL_MULTIBARIC...Expand a simulation to sample multiple temperatures and pressures. More detailsARG=ene,volthe labels of the potential energy and of the volume of the systemTEMP=400temperatureTEMP_MIN=350the minimum of the temperature rangeTEMP_MAX=450the maximum of the temperature rangePRESSURE=0.06022140857*5000 #0.5 GPapressurePRESSURE_MIN=0the minimum of the pressure rangePRESSURE_MAX=0.06022140857*10000 ... umb:the maximum of the pressure rangeECV_UMBRELLAS_LINE...Target a multiumbrella ensemble, by combining systems each with a parabolic bias potential at a different location. More detailsARG=refcv.morethanthe input for this action is the scalar output from one or more other actionsTEMP=400temperatureSIGMA=10sigma of the umbrella GaussiansCV_MIN=0the minimum of the CV range to be exploredCV_MAX=250 ... opes:the maximum of the CV range to be exploredOPES_EXPANDEDOn-the-fly probability enhanced sampling with expanded ensembles for the target distribution. More detailsARG=mtp.*,umbthe label of the ECVs that define the expansionFILE=DeltaFs.dataa file with the estimate of the relative Delta F for each component of the target and of the global c(t)PACE=500how often the bias is updatedWALKERS_MPIswitch on MPI version of multiple walkersQ6Calculate sixth order Steinhardt parameters. More detailsSPECIES=1-250this keyword is used for colvars such as coordination numberSWITCH={CUBIC D_0=0.4 D_MAX=0.5}This keyword is used if you want to employ an alternative to the continuous switching function defined aboveVMEANcalculate the norm of the mean vectorLABEL=q6 diff:a label for the action so that its output can be referenced in the input to other actionsMATHEVALAn alias to the ef CUSTOM function. More detailsARG=q6.vmean,refcv.meanthe input for this action is the scalar output from one or more other actionsFUNC=(x-0.06540)/(0.4035-0.06540)-(y-0.33023)/(0.745086-0.33023the 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=diffthe input for this action is the scalar output from one or more other actionsAT=0.1the positions of the wallKAPPA=100000the force constant for the wallEXP=2the powers for the wallsLABEL=uwalla label for the action so that its output can be referenced in the input to other actionsPrint quantities to a file. More detailsSTRIDE=500the frequency with which the quantities of interest should be outputARG=ene,vol,refcv.*,opes.*,q6.*,diff,uwall.biasthe input for this action is the scalar output from one or more other actionsFILE=Colvar.datathe name of the file on which to output these quantitiesENDPLUMEDAll walkers have been combined: sort -gsk1 Colvar.* > all_Colvar.data The provided file DeltaFs.data has only few first and last linesTerminate plumed input. More details