PLUMED-NEST

Project ID: plumID:19.000
Source: sodium/plumed-ves.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

#SETTINGS NATOMS=250
# vim:ft=plumed
Enables syntax highlighting for PLUMED files in vim. See here for more details. 
LOAD
Loads a library, possibly defining new actions. More details
 
FILE
file to be loaded
=DebyeStructureFactor.cpp
UNITS
This command sets the internal units for the code. More details
 
LENGTH
the units of lengths
=A

ene: 
ENERGY
Calculate the total potential energy of the simulation box. More details
cv: 
DEBYE_STRUCTURE_FACTOR
This action is not part of PLUMED and was included by using a LOAD command More details
 CUTOFF=10.5 ACTIVE_Q=2.070595

VES_DELTA_F
Implementation of VES Delta F method More details
 ...
  
LABEL
a label for the action so that its output can be referenced in the input to other actions
=ves
  
ARG
the input for this action is the scalar output from one or more other actions
=cv
  
FILE_F0
names of files containing local free energies and derivatives
=fesA.data
  
FILE_F1
names of files containing local free energies and derivatives
=fesB.data
  
TEMP
temperature is compulsory, but it can be sometimes fetched from the MD engine
=350
  
AV_STRIDE
 number of simulation steps between alpha updates
=500
  
BIASFACTOR
 the gamma bias factor used for well-tempered target p(s)
=20
  
M_STEP
 the mu step used for the Omega functional minimization
=1
  
PRINT_STRIDE
 stride for printing to ALPHA_FILE
=100
  
ALPHA_FILE
 file name for output minimization parameters
=Alpha.data
... VES_DELTA_F
The VES_DELTA_F action with label ves calculates the following quantities:
 Quantity   
 Description  
ves.bias
the instantaneous value of the bias potential
ves.rct
the reweighting factor c(t)
ves.work
the work done by the bias in one AV_STRIDE
PRINT
Print quantities to a file. More details
 
FMT
the format that should be used to output real numbers
=%g 
STRIDE
 the frequency with which the quantities of interest should be output
=500   
FILE
the name of the file on which to output these quantities
=Colvar.data 
ARG
the input for this action is the scalar output from one or more other actions
=cv.*,ene,ves.bias,ves.rct

ENDPLUMED
Terminate plumed input. More details

-- !!bash --
--- Active shells ---
awk -v n=1 -v trig=1 'BEGIN{printf "cv: DEBYE_STRUCTURE_FACTOR NOPBC ACTIVE_Q="}NR>10{der=$2-prev; if ($2>trig && der<0 && prev_der>0 && ++conta<=n) {printf val; if (conta<n) printf ","; else printf "\n"} prev=$2; prev_der=der; val=$1}' ../unb-bcc/DebyeSq.data