A responses block in a Dakota input file specifies the types of data that can be returned from an interface during Dakota’s execution. The specification includes the number and type of response functions (objective functions, nonlinear constraints, calibration terms, etc.) as well as availability of first and second derivatives (gradient vectors and Hessian matrices) of them. A brief overview of the response types and their uses follows, as well as discussion of response file formats and derivative vector and matrix sizing. See responses for additional details and examples.

Response function types

The types of responses specified in an input file are commonly paired with the iterative technique called for in a method specification block:

Certain general-purpose iterative techniques, such as parameter studies and design of experiments methods, can be used with any of these data sets.

Gradient availability

Gradient availability for these response functions may be described by:

  • no_gradients: gradients will not be used.

  • numerical_gradients: gradients are needed and will be approximated by finite differences.

  • analytic_gradients: gradients are needed and will be supplied by the simulation code (without any finite differencing by Dakota).

  • mixed_gradients: the simulation will supply some gradient components and Dakota will approximate the others by finite differences.

The gradient specification relates to the method in use. Gradients are typically needed for studies such as gradient-based optimization, reliability analysis for uncertainty quantification, or local sensitivity analysis.

Hessian availability

Hessian availability for the response functions is similar to the gradient availability specifications, with the addition of support for “quasi-Hessians”:

  • no_hessians: Hessians will not be used.

  • numerical_hessians: Hessians are needed and will be approximated by finite differences. These finite differences may involve first-order differences of gradients (if analytic gradients are available for the response function of interest) or second-order differences of function values (in all other cases).

  • quasi_hessians: Hessians are needed and will be approximated by secant updates (BFGS or SR1) from a series of gradient evaluations.

  • analytic_hessians: Hessians are needed and are available directly from the simulation code.

  • mixed_hessians: Hessians are needed and will be obtained from a mix of numerical, analytic, and “quasi” sources.

The Hessian specification also relates to the iterative method in use; Hessians commonly would be used in gradient-based optimization by full Newton methods or in reliability analysis with second-order limit state approximations or second-order probability integrations.

Field Data

Prior to Dakota 6.1, Dakota responses were always treated as scalar responses. That is, if the user specified response_functions = 5, Dakota treated the five responses as five separate scalar quantities. There are some cases where responses are a “field” quantity, meaning that the responses are a function of one or more independent variables such as time and/or spatial location. In these cases, the responses should be treated as a field. For example, it can become extremely cumbersome to represent 5000 values from a time-temperature trace or a current-voltage curve in Dakota. With scalar response quantities, we ignore the independent variable(s). For example, if we have a response \(R\) as a function of time \(t\), the user currently gives Dakota a set of discrete responses at particular times and Dakota isn’t aware of the time values.

With the field data capability, the user can specify that they have one field response of size \(5000 \times 1\) (for example). Dakota will have a large set of data \(R=f(t)\), with both the response \(R\) and independent coordinates \(t\) specified. The independent variable(s) can be useful in interpolation between simulation responses and experimental observations. It also can be useful in surrogate construction. We plan to handle correlation or structure between field responses, which is currently not handled when we treat the responses as individual, separate scalar quantities.

For all three major response types (objective functions, calibration terms, and generic response functions), one can specify field responses (e.g. with field_objectives, field_calibration_terms, and field_responses). For each type of field response, one can specify the length of the field (e.g., with lengths=5000) and the number of independent coordinates (num_coordinates_per_field). The user can specify the independent coordinates by specifying and providing the coordinates in files named <response_descriptor>.coords. In the case of field data from physical experiments used to calibrate field data from simulation experiments, the specification is more involved: the user should refer to the responses keywords for specific syntax. All methods can handle field data, but currently the calibration methods are the only methods specialized for field data, specifically they interpolate the simulation field data to the experiment field data points to calculate the residual terms. This is applicable to nl2sol, nlssol, optpp_g_newton, the MCMC Bayesian methods, as well as general optimization methods that recast the residuals into a sum-of-squared errors. Other methods simply handle the field responses as a vector of scalar responses, as they did historically. Future versions might include additional methods to explicitly handle field data, including dimension reduction.

Dakota Results File Data Format

Simulation interfaces using system calls and forks to create separate simulation processes must communicate with the simulation through the file system. Dakota accomplishes this by writing parameters files with variable values and reading results files with response values. For the results file, only one text file format is supported (versus the two parameter file formats described in Dakota Parameters File Data Format). Ordering of response functions is as listed in Response function types, i.e., objective functions or calibration terms are first, followed by nonlinear inequality constraints, followed by nonlinear equality constraints).

After a simulation, Dakota expects to read a file containing responses reflecting the current parameters and corresponding to the function requests in the active set vector. The response data must be in the format shown in Listing 23.

Listing 23 Results file data format.
<double> <fn_label_1>
<double> <fn_label_2>
<double> <fn_label_m>
[ <double> <double> .. <double> ]
[ <double> <double> .. <double> ]
[ <double> <double> .. <double> ]
[[ <double> <double> .. <double> ]]
[[ <double> <double> .. <double> ]]
[[ <double> <double> .. <double> ]]
<double> <md_label_1>
<double> <md_label_2>
<double> <md_label_r)>

The first block of data conveys the requested function values \(1, \ldots, m\) and is followed by a block of requested gradients delimited by single brackets, followed by a block of requested Hessians delimited by double brackets. If the amount of data in the file does not match the function active set request vector, Dakota will abort execution with an error message.

Function values have no bracket delimiters, but each may be followed by its own non-numeric label. Labels must be separated from numeric function values by white space (one or more blanks, tabs, or newline characters) and they must not contain any white space themselves (e.g., use response1 or response_1, but not response 1). Labels also must not resemble numerical values.

By default, function value labels are optional and are ignored by Dakota; they are permitted only as a convenience to the user. However, if strict checking is activated by including the labeled keyword in the interface section of the Dakota input file, then labels are required for every function value. Further, labels must exactly match the response descriptors of their corresponding function values. These stricter labeling requirements enable Dakota to detect and report when function values are returned out-of-order, or when specific function values are repeated or missing.

Gradient vectors are surrounded by single brackets \([\ldots n_{dvv}-\textrm{vector of doubles} \ldots]\). Labels are not used and must not be present. White space separating the brackets from the data is optional.

Hessian matrices are surrounded by double brackets \([[\ldots n_{dvv} \times n_{dvv}-\textrm{matrix of doubles} \ldots]]\). Hessian components (numeric values for second partial derivatives) are listed by rows and separated by white space; in particular, they can be spread across multiple lines for readability. Labels are not used and must not be present. White space after the initial double bracket and before the final one is optional, but none can appear within the double brackets.

Any requested metadata values must appear at the end of the file (after any requested values, gradients, or Hessians). Their format requirements are the same as function values discussed above, and are similarly validated by the labeled keyword when specified.

The format of the numeric fields may be floating point or scientific notation. In the latter case, acceptable exponent characters are E or e. A common problem when dealing with Fortran programs is that a C++ read of a numeric field using D or d as the exponent (i.e., a double precision value from Fortran) may fail or be truncated. In this case, the D exponent characters must be replaced either through modifications to the Fortran source or compiler flags or through a separate post-processing step (e.g., using the UNIX sed utility).

Active Variables for Derivatives

An important question for proper management of both gradient and Hessian data is: if several different types of variables are used, for which variables are response function derivatives needed? That is, how is \(n_{dvv}\) determined? The short answer is that the derivative variables vector (DVV), communicated in the parameters file, specifies the set of variables to be used for computing derivatives, and \(n_{dvv}\) is the length of this vector.

In most cases, the DVV is defined directly from the set of active continuous variables for the iterative method in use. Since methods operate over a subset, or view, of the variables that is active in the iteration, it is this same set of variables for which derivatives are most commonly computed. Derivatives are never needed with respect to any discrete variables (since these derivatives do not in general exist) and the active continuous variables depend on view override specifications, inference by response type, and inference by method type, in that order, as described in Management of Mixed Variables by Method.

In a few cases, derivatives are needed with respect to the inactive continuous variables. This occurs for nested models where a top-level method sets derivative requirements (with respect to its active continuous variables) on the final solution of the lower-level/inner method (for which the top-level active variables are inactive). For example, in an uncertainty analysis within a nested design under uncertainty algorithm, derivatives of the lower-level response functions may be needed with respect to the design variables, which are active continuous variables at the top level but are inactive within the uncertainty quantification. These instances are the reason for the creation and inclusion of the DVV vector – to clearly indicate the variables whose partial derivatives are needed.

In all cases, if the DVV is honored, then the correct derivative components are returned. In simple cases, such as optimization and calibration studies that only specify design variables and for nondeterministic analyses that only specify uncertain variables, derivative component subsets are not an issue and the exact content of the DVV may be safely ignored.