Project ID: plumID:19.060
Source: 4_silicon/plumed.dat
Originally used with PLUMED version: 2.5
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=../0_code/NeuralNetworkVes.cppfile to be loadedENVIRONMENTSIMILARITY...Measure how similar the environment around atoms is to that found in some reference crystal structure. More detailsSPECIES=1-216this keyword is used for colvars such as coordination numberSIGMA=0.04the width to use for the gaussian kernelsLATTICE_CONSTANTS=0.5431Lattice constantsCRYSTAL_STRUCTURE=DIAMONDTargeted crystal structureLABEL=refcva label for the action so that its output can be referenced in the input to other actionsMORE_THAN={RATIONAL R_0=0.5 NN=12 MM=24}calculate the number of variables that are more than a certain target valueMEAN... ENVIRONMENTSIMILARITYcalculate the mean of all the quantities
ene:ENERGYCalculate the total potential energy of the simulation box. More details
q6:Q6Calculate sixth order Steinhardt parameters. More detailsSPECIES=1-216this keyword is used for colvars such as coordination numberSWITCH={CUBIC D_0=0.235 D_MAX=0.3}the switching function that it used in the construction of the contact matrixLOWMEMthis flag does nothing and is present only to ensure back-compatibilityVMEANcalculate the norm of the mean vector
# nn biasNN_VES... LABEL=nn ARG=refcv.morethan NODES=48,24,12 OPTIM=ADAM ACTIVATION=RELU GRID_MIN=0 GRID_MAX=216 GRID_BIN=500 TEMP=1700 AVE_STRIDE=500 PRINT_STRIDE=1000 TARGET_STRIDE=1 GAMMA=70 LRATE=0.001 TAU_KL=5000 DECAY=2000 ADAPTIVE_DECAY=0.5 ... NN_VESThis action is not part of PLUMED and was included by using a LOAD command More detailsPrint quantities to a file. More detailsSTRIDE=500the frequency with which the quantities of interest should be outputARGthe input for this action is the scalar output from one or more other actionsFILE=COLVARthe name of the file on which to output these quantitiesENDPLUMEDMETAD ... ARG=refcv.morethan BIASFACTOR=50 GRID_MIN=-5 GRID_MAX=220.0 GRID_BIN=1000 ADAPTIVE=DIFF SIGMA=250 SIGMA_MIN=0.5 SIGMA_MAX=20. TEMP=1600. PACE=500 LABEL=metad HEIGHT=60. CALC_RCT ... METAD # to avoid other structures Q6 SPECIES=1-216 SWITCH={CUBIC D_0=0.235 D_MAX=0.3} VMEAN LABEL=q6 #diff: MATHEVAL ARG=q6.vmean,refcv.mean FUNC=(x-0.035)/(0.42-0.035)-(y-0.34)/(0.85-0.34) PERIODIC=NO #UPPER_WALLS ARG=diff AT=0.15 KAPPA=50000 EXP=2 LABEL=uwallTerminate plumed input. More details