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Alfoa/scale6.2 #608

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Apr 18, 2018
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f398217
added the parser
alfoa Mar 29, 2018
ed5b733
moving
alfoa Apr 5, 2018
73afd6e
ok
alfoa Apr 6, 2018
51240e2
finished interface
alfoa Apr 7, 2018
7c86e53
added test + initial documentation
alfoa Apr 8, 2018
dd057dd
added documentation for SCALE coupling
alfoa Apr 8, 2018
6ce3311
missing regression tests
alfoa Apr 8, 2018
35bc473
addressed Diego's comments
alfoa Apr 9, 2018
cc4df33
added test for Combine TRITON and ORIGEN
alfoa Apr 9, 2018
a1cca50
added test for combined triton origen + added possibility in CustomSa…
alfoa Apr 9, 2018
d3f7b97
addressed diego comments again
alfoa Apr 9, 2018
08c2544
revert old commit and address Diego's final comments
alfoa Apr 9, 2018
6f571a6
merged
alfoa Apr 9, 2018
d9d3e59
type in tests file
alfoa Apr 16, 2018
ef39eb1
Merge branch 'dataobject-rework' into alfoa/scale6.2
alfoa Apr 16, 2018
096d41c
added prereq in testExternalReseed to avoid conflict in parallel test…
alfoa Apr 16, 2018
ac86a52
updated XSD schema
alfoa Apr 16, 2018
2542406
reset moose
alfoa Apr 17, 2018
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328 changes: 327 additions & 1 deletion doc/user_manual/existing_interfaces.tex
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Original file line number Diff line number Diff line change
Expand Up @@ -20,6 +20,8 @@ \subsection{Generic Interface}
edit the correct values. For example, if a geometry-building script specifies
inner\_radius, outer\_radius, and thickness, the generic interface cannot
calculate the thickness given the outer and inner radius, or vice versa.
In this case, the \textit{function} method explained in the Samplers (see \ref{sec:Samplers})
and Optimizers (see \ref{sec:Optimizers}) sections can be used.

An example of the code interface is shown here. The input parameters are read
from the input files \texttt{gen.one} and \texttt{gen.two} respectively.
Expand Down Expand Up @@ -2381,7 +2383,7 @@ \subsubsection{Files}
\end{itemize}
}

Remeber also that a MELCOR simulation run is considered successfull (i.e., the simualtion did not crash) if it terminates with the
Remember also that a MELCOR simulation run is considered successful (i.e., the simulation did not crash) if it terminates with the
following message:

\textcolor{red}{Normal termination}
Expand Down Expand Up @@ -2620,3 +2622,327 @@ \subsubsection{DataObjects}
\end{lstlisting}
As mentioned before, this will create $4$ DataObjects.
%
%%%%%%%%%%%%%%%%%%%%%%%
%%%%%% SCALE INTERFACE %%%%%%
%%%%%%%%%%%%%%%%%%%%%%%
\subsection{SCALE Interface}
This section presents the main aspects of the interface between RAVEN and SCALE system,
the consequent RAVEN input adjustments and the modifications of the SCALE
files required to run the two coupled codes.
\\ \textcolor{red}{
\textbf{\textit{\nb Considering the large amount of SCALE sequences, this interface is
currently limited in driving the following SCALE calculation codes:}}
\begin{itemize}
\item \textbf{\textit{ORIGEN}}
\item \textbf{\textit{TRITON (using NEWT as transport solver)}}
\end{itemize}
}

In the following sections a short explanation on how to use RAVEN coupled with SCALE is reported.

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

\subsubsection{Models}
As for any other Code, in order to activate the SCALE interface, a \xmlNode{Code} XML node needs to be inputted, within the
main XML node \xmlNode{Models}.
\\The \xmlNode{Code} XML node contains the
information needed to execute the specific External Code.

\attrsIntro
%
\vspace{-5mm}
\begin{itemize}
\itemsep0em
\item \nameDescription
\item \xmlAttr{subType}, \xmlDesc{required string attribute}, specifies the
code that needs to be associated to this Model.
%
\nb See Section~\ref{sec:existingInterface} for a list of currently supported
codes.
%
\end{itemize}
\vspace{-5mm}

\subnodesIntro
%
\begin{itemize}
\item \xmlNode{executable} \xmlDesc{string, required field} specifies the path
of the executable to be used.
%
\nb Either an absolute or relative path can be used.
\item \aliasSystemDescription{Code}
%
\end{itemize}

In addition (and specifc for the SCALE interface), the \xmlNode{Code} can contain the following optional nodes:

\begin{itemize}
\item \xmlNode{sequence}, optional, comma separated list. In this node the user can specify a list of sequences that need to be
executed in sequence. For example, if a TRITON calculation needs to be followed by an ORIGEN decay heat calculation the user
would input here the sequence ``\textit{triton,origen}''. \default{triton}.
\\\nb Currently only the following entries are supported:
\begin{itemize}
\item ``\textit{triton}''
\item ``\textit{origen}''
\item ``\textit{triton,origen}''
\end{itemize}
\item \xmlNode{timeUOM}, optional, string. In this node the user can specify the \textit{units} for the independent variable ``time''.
If the outputs are exported by SCALE in a different unit (e.g days, years, etc.), the SCALE interface will convert all the different
time scales into the unit here specified (in order to have a consistent (and unique) time scale). Available are:
\begin{itemize}
\item ``\textit{s}'', seconds
\item ``\textit{m}'', minutes
\item ``\textit{h}'', hours
\item ``\textit{d}'', days
\item ``\textit{y}'', years
\end{itemize}
\default{s}
\end{itemize}

An example is shown below:
\begin{lstlisting}[style=XML]
<Models>
<Code name="MyScale" subType="Scale">
<executable>path/to/scalerte</executable>
<sequence>triton,origen</sequence>
<timeUOM>d</timeUOM>
</Code>
</Models>
\end{lstlisting}

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
\subsubsection{Files}
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
The \xmlNode{Files} XML node has to contain all the files required by the particular
sequence (s) of the external code (SCALE) to be run.
This involves not only the input file(s) (.inp) but also the auxiliary files that might be needed (e.g. binary initial compositions, etc.).
As mentioned, the current SCALE interface only supports TRITON and ORIGEN sequences. For this reason, depending on the
type of sequence (see previous section) to be run, the relative input files need to be marked with the sequence they are associated
with. This means that the type of the input file must be either ``triton'' or ``origen''. The auxiliary files that might be needed by
a particular sequence (e.g. binary initial compositions, etc.) should not be marked with any specific type (i.e. \textit{type=``''}).
Example:
\begin{lstlisting}[style=XML]
<Files>
<Input name="triton_input" type="triton">pwr_depletion.inp</Input>
<Input name="origen_input" type="origen">decay_calc.inp</Input>
<Input name="binary_comp" type="">pwr_depletion.f71</Input>
</Files>
\end{lstlisting}
All the files here mentioned in this section
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All the files mentioned in this section

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done

need, then, to be placed into the working directory specified
by the \xmlNode{workingDir} node in the \xmlNode{RunInfo} XML node.

\paragraph{Output Files conversion}
Since RAVEN expects to receive a CSV file containing the outputs of the simulation, the results in the SCALE output
files need to be converted by the code interface.
\\As mentioned, the current interface \textcolor{red}{ is able to collect data from TRITON and ORIGEN sequences only}.
%% TRITON
\\The following information is collected from TRITON output:
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from the

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addressed

\begin{itemize}
\item \textit{\textbf{k-eff and k-inf time-dep information}}
\begin{lstlisting}[basicstyle=\tiny]
Outer Eigenvalue Eigenvalue Max Flux Max Flux Max Fuel Max Fuel Wall Elapsed Iteration CPU Inners
Iter. # Delta Delta Location(r,g) Delta Location(r,g) Clock CPU Time CPU Time Usage Converged
- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
1 1.00000 0.000E+00 6.480E+09 ( 4,252) 1.000E+00 ( 614, 0) 14:16:42 89.9 s 89.9 s 92.7% F
2 0.35701 1.801E+00 4.149E+01 ( 319, 4) 2.673E+00 ( 7035, 0) 14:18:16 182.8 s 92.9 s 98.8% F
k-eff = 0.94724509 Time= 0.00d Nominal conditions

Four-Factor Estimate of k-infinity. Fast/Thermal boundary: 0.6250 eV
Fiss. neutrons/thermal abs. (eta): 1.279827
Thermal utilization (f): 0.960903
Resonance Escape probability (p): 0.706209
Fast-fission factor (epsilon): 1.091716
--------------
Infinite neutron multiplication 0.948143

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just to be sure: are we allowed to publish this data?

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I think so. They are not suitable for "reverse-engineering"

\end{lstlisting}
that will be converted in the following way (CSV):
\begin{table}[h]
\centering
\caption{CSV transport info}
\label{CSVkeff}
\tabcolsep=0.11cm
\tiny
\begin{tabular}{|c|c|c|c|c|c|c|c|c|c|}
time & keff & iter\_number & keff\_delta & max\_flux\_delta & kinf & kinf\_epsilon & kinf\_p & kinf\_f & kinf\_eta \\
0.00 & 0.94724509 & 2 & 1.801E+00 & 4.149e+01 & 0.948143 & 1.091716 & 0.706209 & 0.960903 & 1.279827
\end{tabular}
\end{table}

\item \textit{\textbf{material powers}}
\begin{lstlisting}[basicstyle=\tiny]
--- Material powers for depletion pass no. 1 (MW/MITHM) ---
Time = 0.00 days ( 0.000 y), Burnup = 0.000 GWd/MTIHM, Transport k= 0.9473

Total Fractional Mixture Mixture Mixture
Mixture Power Power Power Thermal Flux Total Flux
Number (MW/MTIHM) (---) (MW/MTIHM) n/(cm^2*sec) n/(cm^2*sec)
13 32.985 0.99054 32.985 5.3666e+13 1.2574e+14
6 0.252 0.00757 N/A 2.7587e+13 9.1781e+13
Total 33.300 1.00000
\end{lstlisting}
that will be converted in the following way (CSV):
\begin{table}[h]
\centering
\caption{CSV material powers}
\label{CSVmatPowers}
\tabcolsep=0.11cm
\tiny
\begin{tabular}{|c|c|c|c|c|c|c|c|c|c|l}
\cline{1-10}
time & bu & tot\_power\_mix\_13 & fract\_power\_mix\_13 & th\_flux\_mix\_13 & tot\_flux\_mix\_13 & tot\_power\_mix\_6 & fract\_power\_mix\_6 & th\_flux\_mix\_6 & tot\_flux\_mix\_6 & \\ \cline{1-10}
1.0E-06 & 0.0 & 32.985 & 0.99054 & 5.3666e+13 & 1.2574e+14 & 0.252 & 0.00757 & 2.7587e+13 & 9.1781e+13 & \\ \cline{1-10}
\end{tabular}
\end{table}


\item \textit{\textbf{nuclide/element tables}}
\begin{lstlisting}[basicstyle=\tiny]
| nuclide concentrations
| time: days
grams | 0.00e+00d
------------+--------------------
u235 | 2.9619e+04
u238 | 9.6993e+05
subtotal | 1.0010e+06
total | 1.1858e+06
\end{lstlisting}
that will be converted in the following way (CSV):
\begin{table}[h]
\centering
\caption{CSV Nuclide/element Tables}
\label{CSVnuclideTables}
\tabcolsep=0.11cm
\tiny
\begin{tabular}{|c|c|c|}
time & u235\_conc & u238\_conc \\
0.00 & 2.9619e+04 & 9.6993e+05
\end{tabular}
\end{table}
\end{itemize}
%% ORIGEN
The following information is collected from ORIGEN output:
\begin{itemize}
\item \textit{\textbf{history overview}}
\begin{lstlisting}[basicstyle=\tiny]
=========================================================================================================================
= History overview for case 'decay' (#1/1) =
-------------------------------------------------------------------------------------------------------------------------
step t0 t1 dt t flux fluence power energy
(-) (sec) (sec) (s) (s) (n/cm2-s) (n/cm2) (MW) (MWd)
1 0.0000E+00 1.0000E-06 1.0000E-06 1.0000E-06 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
\end{lstlisting}
that will be converted in the following way (CSV):
\begin{table}[h]
\centering
\caption{CSV History Overview}
\label{CSVhistoryOverview}
\tabcolsep=0.11cm
\tiny
\begin{tabular}{|c|c|c|c|c|c|c|c|}
\hline
time & t0 & t1 & dt & flux & fluence & power & energy \\
1.0E-06 & 0.0 & 1.0E-06 & 1.0E-06 & 0.0 & 0.0 & 0.0 & 0.0
\end{tabular}
\end{table}

\item \textit{\textbf{concentration tables}}
\begin{lstlisting}[basicstyle=\tiny]
=========================================================================================================================
= Nuclide concentrations in watts, actinides for case 'decay' (#1/1) =
-------------------------------------------------------------------------------------------------------------------------
(relative cutoff; integral of concentrations over time > 1.00E-04 % of integral of all concentrations over time)
.
0.0E+00sec 1.0E-06sec
th231 8.6167E-08 8.6167E-08
th234 7.7763E-09 7.7763E-09
------------
totals 4.6831E+03 4.6831E+03
=========================================================================================================================
.
.
=========================================================================================================================
= Nuclide concentrations in watts, fission products for case 'decay' (#1/1) =
-------------------------------------------------------------------------------------------------------------------------
(relative cutoff; integral of concentrations over time > 1.00E-04 % of integral of all concentrations over time)
.
0.0E+00sec 1.0E-06sec
ga74 2.4264E-01 2.4264E-01
ga75 1.8106E+00 1.8106E+00
------------
totals 1.2266E+06 1.2266E+06
\end{lstlisting}
that will be converted in the following way (CSV):
\begin{table}[h]
\centering
\caption{CSV Concentration Tables}
\label{CSVconcentrationTables}
\tabcolsep=0.11cm
\tiny
\begin{tabular}{|c|c|c|c|c|c|c|c|}
\hline
time & ga74\_watts & ga75\_watts & subtotals\_fission\_products & th231\_watts & th234\_watts & subtotals\_actinides & totals\_watts \\ \hline
0.0E+00 & 2.4264E-01 & 1.8106E+00 & 1.2266E+06 & 8.6167E-08 & 7.7763E-09 & 4.6831E+03 & 1.2313E+06 \\
1.0E-06 & 2.4264E-01 & 1.8106E+00 & 1.2266E+06 & 8.6167E-08 & 7.7763E-09 & 4.6831E+03 & 1.2313E+06
\end{tabular}
\end{table}
\end{itemize}

\textbf{Remember also that a SCALE simulation run is considered successful (i.e., the simulation did not crash) if it does not contain, in
the last 20 lines, the following message:}
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can we check through all the file for this error instead of considering the last 20 lines? I recall something similar for the RELAP5 interface

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In case of scale, that message is always printed at the end since it is printed by the main driver.
I use the last 20 lines to avoid to parse the all files (super slow in case of big file)


\textcolor{red}{terminated due to errors}

\textbf{If the a SCALE simulation terminates with this message, the simulation is considered ``failed'', i.e., it will not be saved.}

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
\subsubsection{Samplers or Optimizers}
In the \xmlNode{Samplers} or \xmlNode{Optimizers} block we want to define the variables that are going
to be sampled or optimized.
%
\\The perturbation or optimization of the input of any SCALE sequence is performed using the approach detailed in the \textit{Generic Interface} section (see \ref{subsec:genericInterface}). Briefly, this approach uses
``wild-cards'' (placed in the original input files) for injecting the perturbed values.
For example, if the original input file (that needs to be perturbed) is the following:
\begin{lstlisting}[language=python]
=origen
case(actual_mass){
lib{ file="end7dec" }
mat{ iso=[zr-95=1.0] units="moles" }
time=[1.0] %1 day
}
end
\end{lstlisting}
and the initial moles of ``zr-95'' need to be perturbed, a RAVEN ``wild-card'' will be defined:
\begin{lstlisting}[language=python]
=origen
case(actual_mass){
lib{ file="end7dec" }
mat{ iso=[zr-95=$RAVEN-zrMoles$] units="moles" }
time=[1.0] %1 day
}
end
\end{lstlisting}

Finally, the variable \textbf{\textit{zrMoles}} needs to be specified in the specific Sampler or Optimizer that will be used:

\begin{lstlisting}[style=XML]
...
<Samplers>
<aSampler name='aUserDefinedName' >
<variable name='zrMoles'>
...
</variable>
</aSampler>
</Samplers>
...
<Optimizers>
<anOptimizer name='aUserDefinedName' >
<variable name='zrMoles'>
...
</variable>
</anOptimizer>
</Samplers>
...
\end{lstlisting}
%
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