A least-squares penalty method algorithm for inverse problems of
steady-state aquifer models
Hailong Li
*, Qichang Yang
Institute of Biomathematics, Anshan Normal College, Anshan 114005, People's Republic of China
Abstract
Based on the generalized Gauss±Newton method, a new algorithm to minimize the objective function of the penalty method in (Bentley LR. Adv Wat Res 1993;14:137±48) for inverse problems of steady-state aquifer models is proposed. Through detailed analysis of the ``built-in'' but irregular weighting eects of the coecient matrix on the residuals on the discrete governing equations, a so-called scaling matrix is introduced to improve the great irregular weighting eects of these residuals adaptively in every Gauss± Newton iteration. Numerical results demonstrate that if the scaling matrix equals the identity matrix (i.e., the irregular weighting eects of the coecient matrix are not balanced), our algorithm does not perform well, e.g., the computation cost is higher than that of the traditional method, and what is worse is the calculations fail to converge for some initial values of the unknown parameters. This poor situation takes a favourable turn dramatically if the scaling matrix is slightly improved and a simple preconditioning technique is adopted: For naturally chosen simple diagonal forms of the scaling matrix and the preconditioner, the method performs well and gives accurate results with low computational cost just like the traditional methods, and improvements are obtained on: (1) widening the range of the initial values of the unknown parameters within which the minimizing iterations can converge, (2) re-ducing the computational cost in every Gauss±Newton iteration, (3) improving the irregular weighting eects of the coecient matrix of the discrete governing equations. Consequently, the example inverse problem in Bentley (loc. cit.) is solved with the same accuracy, less computational eort and without the regularization term containing prior information on the unknown parameters. Moreover, numerical example shows that this method can solve the inverse problem of the quasilinear Boussinesq equation almost as fast as the linear one.
In every Gauss±Newton iteration of our algorithm, one needs to solve a linear least-squares system about the corrections of both the parameters and the groundwater heads on all the discrete nodes only once. In comparison, every Gauss±Newton iteration of the traditional method has to solve the discrete governing equations as many times as one plus the number of unknown parameters or head observation wells (Yeh WW-G. Wat Resour Res 1986;22:95±108).
All these facts demonstrate the potential of the algorithm to solve inverse problems of more complicated non-linear aquifer models naturally and quickly on the basis of ®nding suitable forms of the scaling matrix and the preconditioner. Ó 2000 Elsevier
Science Ltd. All rights reserved.
Keywords: Penalty method; Inverse problem; Scaling matrix; Preconditioner; Aquifer models; LSQR algorithm; Parameter identi®cation; Gauss±Newton method; Finite element method
1. Introduction
The traditional least-square methods for distributed parameter identi®cation of groundwater models mini-mize a quadratic objective function with respect to the parameters subject to the discrete governing equations of an elliptic or parabolic aquifer model (see e.g., [4±
6,8,9,14±16,21]). This means that the discrete equations of the aquifer models are regarded as an exact descrip-tion of the real aquifer. But in practice there exist not only measurement errors of heads but also errors of the conceptual models, of the discretization of the models, of the determination of boundary conditions and source terms etc. Hence the concept of measurement error must be generalized such that it includes also the other errors mentioned above. Such a generalization of the measurement error concept is particularly important in least-squares and maximum likelihood methods of groundwater inverse problems. For this reason, exact enforcement of the discrete governing equations may
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*
Corresponding author. Present address: Department of Earth Sciences, The University of Hong Kong, Hong Kong SAR, People's Republic of China. Tel.: +852-2857-8278; fax: +852-2517-6912.
E-mail addresses:[email protected], [email protected] (H. Li).
not be necessarily appropriate, and may actually de-grade the head and parameter estimation [2,15]. This is the ®rst motivation of this paper.
Bentley [2] formed a penalty method least-squares objective function by adding a general positive de®nite quadratic form of the discrete governing equation re-siduals into the traditional objective function and min-imized the objective function without any constraints using a ``damped direction-search and linesearch al-gorithm''. Then he suggested at the end of his paper on p. 147 that
Convergence, as well as selecting an optimum solu-tion technique, remain topics for future investiga-tion.
Hence, it is necessary to ®nd an eective algorithm to minimize the penalty method objective function. This is the second motivation of this paper.
The algorithm proposed in this paper can be brie¯y introduced as follows.
First, dierent from [2], residuals of the discrete governing equations are scaled by multiplying them with a ``scaling matrix'' determined adaptively by the current coecient matrix of the discrete governing equations. With the scaled residuals, a similar penalty method objective function to that in [2] is formed. Detailed nu-merical analysis shows that the discrete governing equation residuals are not distributed uniformly on the discrete nodes due to the wide value range of the discrete governing equation coecients and their ``built-in'' but
Notation
A nncoecient matrix of the discrete
aquifer model (see (9), (10a)±(10c)).
C nnp nnp precondition
matrix.
Dc2 a diagonal form ofC de®ned by (37)
and (38).
H the piezometric head or watertable vector (see (5)).
h x;y the piezometric head or watertable,m.
J nnmnp nnpJacobian matrix
de®ned by (32) and (39).
Jg weighted square sum of the discrete
governing equation residuals (see (15) and (20)).
Jgmp the objective function of the penalty
method de®ned in (19).
Jm weighted square sum of the head
observation residuals (see (13) and (17)).
Jp weighted square sum of the
par-ameter prior information residuals (see (14) and (18)).
Jt traditional objective function de®ned
in (16).
n the number of the discrete nodes. nm the number of observation wells.
np the number of the unknown
par-ameters (see (4a), (4b) and (11)).
P nnp Jacobian matrix de®ned in (39), (41) and (42).
P np-dimensional unknown parameter
(log-transimissivity) vector de®ned by (11).
Rg n-dimensional discrete governing
equation residual vector de®ned by (15).
Rgm an nm-dimensional vector composed
of the components of Rg whose
in-dices equal those of the nodes co-incident with the head observation wells.
Rgr an nÿnm-dimensional vector
com-posed of the rest of the components ofRg except those ofRgm.
Rm nm-dimensional head observation
residual vector de®ned by (13). T x;yandTi unknown transmissivity, m2/day (see
(1), (3), (4a), (4b) and (11)).
U nnscaling matrix (see (15)).
UE a diagonal form of U de®ned by (25).
U1 a diagonal form ofUde®ned by (24).
W block diagonal matrix Diagk2gWg; Wm;kpWp.
Wg nnweighting matrix of the residual
vectorRg.
Wm nmnm weighting matrix of the
residual vectorRm.
Wp npnp weighting matrix of the
parameter prior information residual vectorRp.
Yi 16i6np log-transimissivity (YilogTi).
Cd andCn the Dirichlet and Neumann
boundaries.
DP the dierence vector between the computed and true values of the parameter vectorP.
k2g weighting factor of the penalty term Jg(see (19) and (20)).
kp weighting factor of the regularization
termJp (see (16) and (18)).
v nnp-dimensional vector de®ned by HT;PTT
irregular weighting eects on these residuals. This ir-regularity of the residuals can be eciently improved by using the above mentioned scaling matrix.
Second, based on the generalized Gauss±Newton method [11,12,21], every iteration minimizing the pen-alty method objective function is formulated with a linear least-squares system whose unknowns are the corrections of both the unknown parameters and the groundwater heads on all the discrete nodes. The num-ber of linear equations contained in this linear system has to be more than or at least equal to the number of unknowns in it. So the number of observation wells has to be more than or at least equal to the number of un-known parameters when there is no regularization term containing prior information on the unknown par-ameters in the objective function.
Finally, a suitable algorithm is chosen to solve this linear least-squares system which is usually ill-con-ditioned. There are several sources of this ill-conditioned state, e.g., the ill-posedness of the inverse aquifer problems themselves, the wide value range of the dis-crete governing equation coecients mainly caused by the non-uniformity of the triangulation and the wide range of the transimissivity values, the deterioration of the condition number of the least-squares systems due to large weighting factor kg of the penalty term used to
enforce the discrete governing equations, etc. Moreover, this linear least-squares system is a large sparse system incorporating the discrete governing equations. In order to overcome these diculties, an iterative least-squares QR factorization (LSQR) algorithm for sparse linear least-squares problems [17,18] is chosen to solve it. At the same time, a simple but eective preconditioner is implemented to improve the ill-conditioned state.
Numerical results demonstrate that if either the dis-crete governing equation residuals are not scaled or no preconditioning technique is adopted, then the penalty method algorithm performs poorly due to the ill-con-ditioned state, e.g., the computation cost is higher than that of the traditional method, and what is worse is, the calculations fail to converge for some initial values of the unknown parameters. But the situation can be im-proved signi®cantly by some naturally chosen diagonal forms of the scaling matrix and the preconditioner.
Due to the sparse iterative data structure of the LSQR algorithm, the size of the discrete governing equations of our algorithm can be as large as that of the traditional methods.
In every Gauss±Newton iteration of our algorithm, one needs to solve the linear least-squares system only once. In comparison, every Gauss±Newton iteration of the traditional methods has to solve the discrete gov-erning equations as many times as one plus the number of unknown parameters if one uses the parameter per-turbation and numerical dierence quotient method, or as many times as one plus the number of head
obser-vation wells if one uses the state adjoint sensitivity equation method (variatonal method) [21]. The total number of iterations required to minimize the penalty method objective function is less than or equal to the number required for the two traditional methods tested. All these facts demonstrate the potential of this method to solve inverse problems of more complicated non-linear aquifer models naturally and quickly on the basis of ®nding suitable forms of the scaling matrix and the preconditioner.
The paper is organized as follows. In the next part, the penalty method objective function and its minimiz-ing algorithm based on the Gauss±Newton method are given in detail both for a linear aquifer model and a non-linear model described by the elliptic Boussinesq equa-tion. In Section 3, two numerical examples are given. One of the examples is taken from [2,6]. The other is the elliptic Boussinesq equation describing an uncon®ned aquifer [1,19]. Through these numerical examples, the eects and utility of both the scaling matrix and the preconditioner are illustrated. At last, the conclusions are drawn on the basis of the former sections and problems that remain to investigate are stated.
2. Algorithm
2.1. Objective function of penalty method
The inverse problems of typical groundwater ¯ow equations in con®ned and uncon®ned aquifers will be used as examples to illustrate the algorithm of the least-squares penalty method. Consider two-dimensional steady ¯ow described by
ÿr sTrh ÿQB hÿhr 0; x;y 2X 1
in inhomogeneous, isotropic aquifers subject to bound-ary conditions
hhd x;y; x;y 2Cd; 2
sToh
onq x;y; x;y 2Cn; 3
where
X: Groundwater ¯ow region. It is a given bounded horizontal domain in x;yplane.
Cd and Cn: The Dirichlet and Neumann boundaries
ofX, respectively.Cd[CnoX:
x;yand r: Spatial variables and the gradient operator.
h x;y: Groundwater head of a con®ned aquifer or watertable of an uncon®ned aquifer. Unknown. Only ®nite measurement values at given observation wells are available.
problem. For uncon®ned aquifer s hÿhb x;y
=M [1,19], wherehb denotes the given elevation of
the aquifer bottom and it has the same datum plane ash, andMis a positive constant describing the av-erage thickness of the uncon®ned aquifer. In this, case (1) represents the elliptic Boussinesq equation and (1)±(3) becomes a non-linear problem.
T x;y: Transmissivity of the aquifer. Unknown. In this paper it is assumed thatTis piecewise constant in X, i.e., there arenp given subdomains (zones) Xi
whereTi 16i6npare unknown positive constants. Q x;y: Recharge term determined by factors such as source, sink, precipitation and evapotranspira-tion etc.
B x;yand hr: Speci®ed leakage parameters. We
assume B60 for the sake of the well-posedness of (1)±(3).
o=on: Normal derivative with respect toCn.
hd x;y: Speci®ed head or watertable onCd.
q x;y: Speci®ed ¯ux onCn.
The discrete governing equations of (1)±(3) are the starting point of our method. One can discretize gov-erning equations (1)±(3) using various methods such as ®nite-dierence, ®nite-volume or ®nite-element method according to one's preference. In this paper we use linear triangle ®nite element method to discretize (1)±(3). Let
f xi;yi;16i6ng be the position of the nodes of the triangulation, and /i x;y 16i6n be the linear basis function corresponding to the ith discrete node xi;yi. Let
H: h1;. . .;hn T
5
be the head or watertable vector, where hi denotes the ®nite element approximation toh xi;yi, superscript ``T'' indicates the transpose of a vector or matrix. Then the recharge term Q, the leakage parameters B andhr,
are constants on each triangle elemente, i.e.,
YijeYe; Qje Qe; BjeBe; hrjeher: 8
By applying the standard Galerkin ®nite element pro-cedure, the discrete governing equations of (1)±(3) can be written in matrix form as follows (see e.g., [19]):
A H;PHF; 9
whereAis annn matrix with elements
aijsijbij; 16i; j6n 10a
positive weighting constant that is chosen large enough compared with all the other diagonal entries ofAfor the
discrete Dirichlet boundary conditions to be enforced at least as accurately as other discrete governing equations.
eis the triangle element,Tiis the set of all the triangle elements in the neighborhood of the ith node
xi;yi 16i6n), i.e., Ti fej xi;yiis a vertex of eg.
F is an n-dimensional vector determined by forcing terms such as Q,B,hr and the boundary conditions of
(1)±(3), whose components can be written as
fi wdhd xi;yi; i2 gate gradient method or the Cholesky decomposition method is used to solve the discrete aquifer model (9), otherwise s hÿhb=M, (9) is a non-linear problem and it is solved by iterative method.
As in [2], the observation head residual vectorRmand
parameter prior information residual vector Rp can be
de®ned by
Rm H HsÿHm; 13
Rp P PÿP; 14
whereHs andHm arenm-dimensional vectors whose
re-spective components denote the simulated and measured head values at the observation wells;nmis the number of
Rg H;P U A H;PHÿF; 15
whereUis annngiven non-singular ``scaling'' matrix
used to scale the elements of Rg. Later we will discuss
how to choose it. Then the traditional least-squares method for aquifer parameter identi®cation can be written as [4±6,8]
matrix determined by the measurement errors of the head, Wp is a given npnp symmetric semi-positive
de®nite matrix determined by the errors of the prior information onP,kp is a non-negative weighting factor
used to measure the exactness and reliability of the prior information on the unknown parameters compared to those of the information on the models and head measurements.
The least-squares penalty method can be written as
min
is the penalty term to enforce the discrete governing equations,Wgis a symmetric positive de®nite weighting
matrix, and kg is a weighting factor to control the
en-forcement of the discrete governing equations. In this paper we will setWgto beIn, i.e., thenth-order identity matrix.
The least-squares penalty method objective function in [2] is the special case of (19) when UIn. Such a choice ofUwill cause non-uniformity of the components ofRgbecause the matrixAin (15) has irregular weighting
eects due to the great value range in the elements ofA.
In order to analyse the weighting eects ofAwhenU
andWgequalIn, we de®ne 0<r16r26 6rnas the eigenvalues of the matrixATA andVi (16i6n) as the corresponding unit orthogonal eigenvectors. Then
V: V1;. . .;Vn 21
is an orthogonal matrix. De®neRh :HÿAÿ1F as the
computational residual vector between the heads of least-squares method and those of direct method. Then from (15), (20) and (21) we have
Eq. (22) implies that the weighting factor of the ith component of VTRh is k2gri, 16i6n. Due to the
non-uniformity of the spatial discretization and the large range of the transimissivityTvalues, the value range in the elements of Ais great. This will result in large
con-dition number ofATA, namely the ratiorn=r1[20]. For
instance, in the simple synthetic examples in [2], our calculations show that the largest and smallest diagonal elements ofATAare respectively 4:5105and 37.5 with
the latter corresponding to the node at the ``northeast corner'' of the domain in the example (Fig. 1 in [2] or this paper). It is well known thatr1is less than or equal
to the smallest diagonal element of ATAandrngreater
than or equal to its greatest diagonal element. Hence the ratio rn=r1P4:5105=37:51:2104. This explains
the interesting phenomenon in the numerical examples in [2] that the node with the largest residual is always at the northeast corner of the square domain, because its weighting factor corresponds to the smallest eigenvalue of ATA.
Hence we reach the following conclusion: only by minimizing (19) with a scaling matrix U that can ap-propriately rectify the non-uniform or irregular weighting eects of ATA on the components of the re-sidual vector Rg, one can get a scaled ``stable'' residual
vector Rg independent of the wide value range of the
entries of Aand make it possible to exploit the deeper potential information contained in Rg. Moreover, the
scaling matrix will improve the illcondition caused by the wide value range of the entries ofA.
Therefore, a suitable scaling matrix U is necessary,
especially for realistic problems with a wide range of entries in A. In this paper, three simple forms of the
scaling matrix U are given. Their eects will be shown
and compared in the next section. These forms are: (a) the identity matrix, i.e.,
UIn; 23
where there is no ``scaling'' or improvement as in [2]; (b) the in®nite row norm form
UU1:Diag aÿ111;. . .;aÿ1nn
; 24
where Diag. . .indicates a diagonal matrix, andaiiis theith diagonal element ofA;
(c) the Euclidean row norm (2-norm) form
UUE:Diag sÿ1
Although the above forms ofU given by (24) and (25)
scaling the irregular weighting eects of A with the
simplest calculation without changing the original pur-pose of the least-squares penalty method. This means that the penalty termJgis corrected adaptively at every
iteration according to the change of the entries of A
mainly caused by changes in the parameter vectorP.
2.2. Algorithm
Let
v v1;. . .;vn;. . .;vnnp T
: HT;PTT: 27
Then the objective function Jgmp de®ned by (19) is a
non-linear function of the variable vector v. The minimization must be carried out iteratively. Let iit be
the iteration index andv0be a given initial estimate ofv.
At every iteration we wish to determine a correctionDv
of the current iterative value ofv, i.e.viit, such that
viit1viitDv; i
it0;1;2;. . . 28
results in a reduction of the objective functionJgmp. The
Gauss±Newton method for obtaining Dv leads to the following linear system of equations [11,12,21]
JTWJDv ÿJTWR; 29
where
WDiagk2gWg;Wm;kpWp 30
andRis the entire residual vector composed of Rg, Rm
andRp, i.e.,
J is the Jacobian or sensitivity matrix whenvviitwith
elements
cause the node numbernis usually very large. Hence it will be time-consuming and require substantial com-puter-storage to solve (29) directly. Note that (29) is equivalent to the following linear least-squares system
min
square root or Cholesky decomposition of the positive de®nite matrixW, i.e.,
WTW W: 34
Instead of solving (29) directly, we consider the linear least-squares system (33) which can be solved using the iterative LSQR method [17,18] or the direct QR fac-torization method [10,12]. In our numerical tests both methods are tried. For relatively small n (e.g., 6100)
both work well. When n is larger, the direct QR fac-torization method needs more storage and its speed is comparable to the iterative method. Hence the iterative LSQR method is prefered, because it can use a sparse matrix data structure to store the non-zero elements of
J. Consequently, the node numbern can be as large as that of the traditional method.
In order to solve (33) eciently and accurately, a suitable preconditioning technique is needed. LetCbe a suitable nnp nnp non-singular matrix which can improve the condition number of the matrixW JC . Then instead of solving (33) directly, we ®rst solve the following system about an nnp-dimensional un-known vector n
The simplest form ofCis a diagonal matrix. We wish to improve the condition number of W JC by choosing a diagonal matrix C:Dc2 such that all the diagonal el-ements of Dc2JTWJDc2 is equal to 1. This leads to the tests this simple procedure accelerates the convergence of the iterative LSQR algorithm signi®cantly and it also widens the range of initial values of the unknown parameter P within which our algorithm can converge (see Section 4, Table 1).
The main work in implementing the above algorithm is to calculateJ. By calculating directly using (4a), (4b),
(5)±(9), (10a)±(10c), (11)±(15), (27), (31) and (32), setting the matrixUaccording to the entries inAof the current
iteration and regarding U as a constant matrix
wheres0
j os=oh xj;yj;hj, andNi is the serial num-ber set of all the nodes in the neighborhood of the ith node xi;yi. For linear aquifer modelsZ0because of s1. Mw is an nmn matrix whose ith row is an n
-dimensional vector with itsnith component being 1 and the others 0. Here ni 16i6nm indicates the serial number of the node located at theith head observation well.Inp is thenpth-order identity matrix.Pis annnp
matrix with elements
pij X
k2Ni
oaik
oYjhk
0 if i2D ln 10P
k2Ni
hk P e2Ti\Tj
R e10
Ye
ejsr/i r/k dxdy else; (
41
where
ej:oY
e
oYj 
1 wheneXj; 0 whene6Xj;
16j6np 42
and Xj is de®ned by (4a) and (4b). Here it is assumed that each triangle element eis contained by one of the subdomainsX1;. . .;Xnp.
Based on the above discussion, the penalty method algorithm can be described as follows:
1. Initialization. Choose a suitableP0as the initial value
ofP. The initial valueH0ofHis obtained by solving
(9) when PP0. Set v0 H0T;P0T T
, J00. Choose
two suitably small numbers dv>0 and dJ >0 as the convergence criteria of the Gauss±Newton itera-tion. Choose two suitable np-dimensional vectors
Pÿ and P as the lower and upper bounds of the
parameter vectorP.
2. Foriit0;1;2;. . .repeat steps 3±5.
3. Implement Gauss±Newton method.
(a)Calculate Jacobian matrixJ. CalculateJijj vviit 16i6nnmnp;16j6nnp using (39)±
(42), while the matrix U in (39) is determined
by the current entries inA. (In numerical exam-ples three forms of U de®ned by (23)±(26) are used and their utilities are compared.)
Table 1
Comparison of the eects of dierent residual-scaling matrixUand the preconditionerCon the computational costa Method Uniform initial trasmissivityT(m2/day)
1.0 10.0 100.0 200.0
(1)UIn; CInn
p
CPU time (s) 1 1 134.4 177.0
GN Lsqr Slsqr Failed Failed 9(174)3342)16360 11(151)3079)21557
(2)UIn; CDc2
CPU time (s) 1 71.1 51.5 55.0
GN Lsqr Slsqr Failed 14(475)710)8659 11(374)719)6264 12(180)714)6695
(3)UU1; CInnp
CPU time (s) 1 51.4 33.0 47.0
GN Lsqr Slsqr Failed 14(385)609)6256 10(377)434)4034 14(365)441)5732
(4)UUE; CInnp
CPU time (s) 1 51.1 32.8 47.0
GN Lsqr Slsqr Failed 14(415)587)6221 10(370)429)3995 14(374)438)5728
(5)UU1; CDc2
CPU time (s) 32.6 25.8 16.3 23.5
GN Lsqr Slsqr 18(199)279)3974 15(205)231)3142 10(187)206)1980 14(197)207)2846
(6)UUE; CDc2
CPU time (s) 31.5 25.5 17.9 23.0
GN Lsqr Slsqr 18(193)265)3840 15(202)228)3104 11(183)203)2175 14(195)203)2798
(7) B & Y:
CPU time (s) 18.6 16.7 19.5 23.0
BY 12 11 13 15
(8)C&N:CN 71 54 57 90
a
GN: total Gauss±Newton iterations.Lsqr: LSQR iterations within the Gauss±Newton iteration. It diers for dierent Gauss±Newton steps, hence only its range is listed in parentheses. Every iteration of LSQR includes 3 nnpnm 5 nnpmultiplications and two products between matrices and vectors de®ned byW JM nand W JM T
(b)CalculateDv. CalculateDvby solving the lin-ear least-squares system (35) and (36) using itera-tive LSQR algorithm [17,18].
(c) Updatev. Calculateviit1 using (28).
4. Verify the convergence. Calculate the value of Jiit1:Jgmp using (19). If
jJiit1ÿJiitj<dJ or jDvj1<dv 43
holds, stop, wherejDvj1indicates the in®nity norm of
Dv. else set iit:iit1.
5. Implement the upper and lower bound constraints to P. LetPiit1be the last correspondingn
pcomponents of
viit1. Judge if Pÿ6Piit16P holds, where the
in-equality refers to the corresponding components of the three vectors. If there are components of Piit1
which are less than their lower bounds or greater than their upper bounds, then set them to equal their lower or upper bound values, respectively. Then set the last correspondingnp components ofviit1 to equal those
ofPiit1 and go to step 3.
3. Numerical examples
3.1. Example of linear aquifer model
In order to demonstrate the utility of our algorithm, the steady-state test problem used by Carrera and Neuman in [6] and Bentley in [2] will be solved. It can be described by specifying the factors in the aquifer model (1)±(3) as follows (see [2,6]):
X. A square domain of 6000 m6000 m (see Fig. 1).
Cd and hd.Cd is the southern side of the square
do-main, hd100 m.
Cnand q. The other three sides of the domain areCn.
On the western side the ¯uxq0:25 m2/day, on the
northern and eastern sides there is no ¯ow, i.e., q0:
TransmissivityT x;y. The domainXis divided into np9 constant-transmissivity zones of
2000 m2000 m with the corresponding transmis-sivity values Ti 16i69 ranging from 5 to 150 m2/day (see Fig. 1).
s x;y;h,B x;yandhr. The aquifer is assumed to be
con®ned, i.e., s x;y;h 1. The stratum overlying and underlying the aquifer are supposed to be im-pervious, i.e., B x;y 0. HenceBhr0.
Q x;y. In the upper half part of the northern three zones Q0:27410ÿ3 m/day, in the lower part of
them Q0:13710ÿ3 m/day, in other six zones
Q0.
Head measurements. They are available at the 18 ob-servation wells shown as points in Fig. 1.
In computation, the ¯ow region is discretized into 1212 squares, each of which is divided into two
tri-angle elements. All the head observation wells coincide with the discrete nodes. In order to obtain head mea-surements at observation wells, as in [2,6], the ``true'' head values at discrete nodes, which range from 100.0 m on the southern Direchlet boundary to 205.88 m at the north-east corner, were numerically calculated using the true transmissivity values shown in Fig. 1. Then head values at the 18 observation wells were corrupted by uncorrelated Gaussian noise of variance 1. Conse-quently the head measurement weighting matrix Wm in (17) is set to be thenmth-order identity matrix as in [2,6].
To test the utility of our algorithm, the regulation termJpcontaining prior information onPis not used in
all our calculation, i.e.,kp0. ButP is restricted from
below and above by choosing Pÿ with uniform
com-ponents log 0:01 ÿ2 andPwith uniform components
log 1033. The Gauss±Newton iteration stop criteria
are chosen to be dJ 10ÿ7anddv10ÿ4.
The numerical tests are composed of two parts. The ®rst part is designed to investigate the eects of dierent forms of the residual scaling matrixUand the
preconditionerC on the calculation speed and
numeri-cal results. For this purpose, three dierent forms ofU, i.e., In, U1 and UE de®ned by (23)±(26), two dierent forms ofC, i.e.,Innp andDc2 de®ned by (37) and (38), and four dierent but uniform initial values of Ti 16i6np9 as in [6], namely, 1, 10, 100 and
200 m2/day, are used combinatorially. The weighting
factor kg is respectively ®xed to be 1:0 when UIn
considering the great equivalent weighting eects ofATA
and to be 10.0 for the other two forms of Ude®ned by
(24)±(26) because of their counteracting the weighting eects of ATA. Hence there are altogether
42324 dierent cases.
In Table 1 the relevant data on the computational costs corresponding to the 24 cases are summarized.
The ®rst eight rows corresponding to methods 1±4 show that if either the discrete governing equation re-siduals are not scaled (i.e.,UIn), or no precondition technique is adopted (i.e., CInn
p), our algorithm
performs poorly, e.g., the computation cost is higher than that of the traditional method, and what is worse is the Gauss±Newton iterations fail to converge for some initial values of the unknown parameters. But the situ-ation is always improved with the gradual improvement ofU andC.
The successive four rows corresponding to methods 5 and 6 demonstrate the improvements due to setting
UU1orUE (Eqs. (24)±(26)) andCDc2 (Eqs. (37)
and (38)). The range of initial values ofTfor which the Gauss±Newton iteration converges has increased, there are no longer ``Failed'' calculations for all the four dif-ferent initial values ofT; and the computational eort is also signi®cantly reduced. For example, when the initial values of Pare uniform log 100 m2/day, S
lsqr, the
num-ber of LSQR iterations is reduced from 16 360 for
UIn and CInnp to 1980 for UU1 and
CDc2. And the CPU time is reduced proportionally. In the next two rows that begin with ``B & Y'' we show the computational eort of the method described by Becker and Yeh [3,21], which uses a Gauss±Newton method to minimize the objective functionJtde®ned by
(16) means of by the parameter perturbation and nu-merical dierence quotient method. Comparison of the CPU times and the number of iterations required by the ``B & Y'' method (i.e.,BY) to the results from the im-proved scaling matrixes demonstrates that the compu-tational cost of our algorithm is reduced to a level similar to that of the traditional method. This trend shows potential of our algorithm to solve inverse problems more quickly than the traditional method on the basis of ®nding more suitable forms ofU andC.
In the last row,CN, the number of iterations required by the ``conjugate gradient algorithm coupled with Newton's method'' used by Carrera and Neuman in [6] to minimize the traditional objective functionJtde®ned
by (16), is quoted. One can see thatGN, the number of Gauss±Newton iterations required by our algorithm, is less thanCN. Unfortunately, the computational costs of our algorithm and that used in [6] in every iteration minimizing the objective functions are dicult to com-pare due to the lack of relevant data.
The ®ve Failed cases in Table 1, which mean that the iterations fail to converge, can be improved so that the iterations converge if the Marquardt's method [7,12] is incorporated in our algorithm. But it takes more itera-tions and CPU times than those of the other unfailed cases listed in Table 1 where the Marquardt's method is not used. The detail will not be stated here due to space limitation.
In Table 2 the numerical results corresponding to the 24 cases mentioned above and to the traditional method by Becker and Yeh [3,21] are summarized. Theoretically, (i.e., if there are no round o errors,) dierent forms of non-singular matrix C do not in¯uence the calculated results. The numerical results support this fact: the op-timization results neither depend on the initial values of
T, nor on the change of C up to ®ve signi®cant ®gures. Hence, only results corresponding to the three dierent forms of U are listed in Table 2, and they are valid for all the combinations of dierent initial values of Tand forms of C in Table 1 which are not Failed. The last
column is the results calculated by using the traditional method of Becker and Yeh.
The ®rst four rows in Table 2 give the values ofJt, the
traditional objective function that appeared in (19), of Jg, the weighted square sum of the discrete governing
equation residuals de®ned by (20), of Jgmp, the penalty
method objective function de®ned in (19) and of the ratio Jg=Jgmp successively. It is well-known that greater
the weighting factors of residuals in a least-squares system, smaller these residuals will be. Hence the ratio Jg=Jgmp can be regarded as a measure of the weighting
eects of kgU on the discrete governing equation
resid-uals. According to this measure the weighting eects of kgU10:0UE are the weakest, and those of
kgU1:0In the strongest.
The data listed under ``Identi®ed T '' and ``The Statistic Data of logT'' demonstrate that the numerical results ofTdier very slightly when they are calculated by using our algorithm with the three dierent choices of
kgU and when they are obtained by the traditional
method of Becker and Yeh. For example, r DP, the standard deviation of the residuals between the com-puted and true log-transmissivity, ranges only from 2:7810ÿ3 to 3:3310ÿ3, and SSE
DP, the standard square error between the computed and true log-trans-missivity, from 2:8110ÿ3to 3:3410ÿ3.
One may conjecture that the discrete governing equations will be less accurately satis®ed at the nodes coincident with the head observation wells than at other nodes due to the measurement error at the head obser-vation wells. This conjecture can be seen and understood clearly if ``The statistic data of Rgm and Rgr'' are
com-pared row by row, where Rgm is an nm-dimensional
vector composed of the components ofRgwhose indices
equal those of the nodes coincident with the head ob-servation wells andRgris an nÿnm-dimensional vector
composed of the rest of the components of Rg except
those of Rgm. For example, SSE Rgm, the standard
square error ofRgm, is much greater than SSE Rgrfor
all the three choices of kgU. The ratio SSE Rgm/
SSE Rgr ranges from 2.16 to 9.69. The other pair of statisticsjRgmj1andjRgrj1, the respective in®nity norms ofRgmandRgr, also show the similar phenomenon with
is to say, statistically, the residuals of the discrete gov-erning equations discretized at the head-observation-well nodes are much greater than those of the discrete governing equations at other nodes. Therefore, the above-mentioned conjecture is true in the sense of statistics.
If ``The statistic data of Rgm andRgr'' are compared
column by column, the following interesting facts can be found: among the three group values listed in the three columns, the values ofk2gSSE Rgmandk2gSSE Rgrin the ®rst column corresponding tokg U1:0In are always
the smallest, but the values of jRgmj1 andjRgrj1 in the ®rst column are always the biggest. These results imply that the components of the residual vector Rg when UIn are irregularly distributed and they have been improved whenUis set to be U1 orUE.
The second part of our numerical tests are designed to investigate the eects of the weighting factorkgon the
numerical results. To this end the initial values ofTare ®xed to be uniform 100 m2/day, UU
E andCDc2,
then our algorithm is used to minimize the penalty method objective functionJgmp corresponding to
dier-entk2g, which is respectively set to be 10:0; 102; 104; 106
and 108. The results are listed in Table 3.
First let us look at the data listed above ``The com-putation cost'' in Table 3. If they are compared column by column, the following facts can be seen:
1. Ask2gincreases from 10.0 to 106, the values ofJ t and
Jgmp tend to the same constant 16.2 increasingly, and
the values ofJgdecreases with an approximate rate of
kÿ2g . So the ratioJg=Jgmpdecreases also with the same
approximate ratekÿ2g . In fact, it has been theoretically proven that Jt, Jgmp and Jg have the asymptotic
properties
lim
kg!1Jtkg!1lim JgmpC1; kg!1lim k 2
gJgC2;
where C1is the value ofJt corresponding to the
tra-ditional-method solution to problem (16),C2is a
non-negative constant that vanishes if and only if C1
vanishes [13]. The numerical results in Table 3 show these properties clearly when k2g6106 with the
con-stants C1 and C2 approximating 16.2 and 94:1,
re-spectively. Unfortunately, by k2g108, they begin to Table 2
Comparison of the numerical results of our algorithm and of the traditional methoda
U In U1 UE Traditional
kg 1.0 10.0 10.0 method
Jt 16.0 14.8 14.5 16.2
Jg 0.115 0.674 0.839 0.0
Jgmp 16.1 15.5 15.3
Jg=Jgmp 0.715% 4.35% 5.47% 0.0%
True T Identi®edT (m2/day)
T1 150 158.71 159.10 158.51 160.66
T2 150 137.20 134.04 133.32 136.71
T3 50 51.608 51.667 51.652 51.679
T4 150 123.02 120.77 120.18 123.25
T5 50 49.756 49.973 50.016 49.758
T6 15 15.516 15.482 15.474 15.511
T7 50 66.537 67.600 67.651 67.256
T8 15 15.028 14.998 14.991 15.025
T9 5 5.0254 5.0329 5.0329 5.0310
The statistic data oflogT
E DP 5.8910ÿ3 4.9010ÿ3 4.2410ÿ3 7.0510ÿ3
r DP 2.7810ÿ3 3.2510ÿ3 3.3310ÿ3 2.9610ÿ3 SSE DP 2.8110ÿ3 3.2710ÿ3 3.3410ÿ3 3.0110ÿ3
The statistic data ofRgmand Rgr k2
gSSE Rgm 1.3110ÿ3 2.0110ÿ2 2.5010ÿ2 0.0
k2
gSSE Rgr 6.0510ÿ4 2.0810ÿ3 2.5810ÿ3 0.0
SSE Rgm=SSE Rgr 2.16 9.66 9.69
jRgmj1 0.140 0.0396 0.0373 0.0
jRgrj1 0.0458 0.0170 0.0190 0.0
jRgmj1=jRgmj1 3.06 2.33 1.96
aCand the initial values ofTcan be any one of the combinations in Table 1.
DPis the dierence vector between the computed and true values of the parameter vectorPde®ned by (11).Rgmis annm-dimensional vector composed of the components of the discrete governing equation residual vector
Rg (see (15)) whose indices equal those of the discrete nodes coincident with the head observation wells.Rgr is an nÿnm-dimensional vector composed of the rest of the components ofRgexcept those ofRgm. For an arbitrarym-dimensional vector: e1;. . .;em
T
, which can be set to beDP
or Rgm or Rgr, respectively, the vector functionsE , r , SSE  andj j1 are de®ned as follows: E : 1=m Pm
i1ei indicates the mean; r : 1=mPm
i1 eiÿE  2
is the standard deviation; SSE : 1=mPm
lose part of their ®delity due to the serious deterio-ration of the condition number of the weighting matrixW de®ned by (30).
2. When k2g10:0, Jg takes comparatively large value
4.06 and the ratio Jg=Jgmp reaches 36.9%, implying
that much of the head measurement noise is ``ab-sorbed'' by the discrete governing equation residuals. This leads to the large errors in the estimated values of Ti 16i69 (see the second column listed under
k2g10:0). When k2gP102, accurate and stable
esti-mates ofTi 16i69are obtained due to the sucient enforcement of the discrete governing equations, even in the case ofk2g108. They also dier very slightly
from each other. Moreover, if one compares our re-sults ofTi 16i69when 1046k2
g610
8with the
tra-ditional method results ofTilisted in the last column of Table 2, one can easily see that eachTi 16i69
always has the same ®rst three signi®cant ®gures with only one exception ofT767:5 whenk2g108.
3. The facts stated in the above paragraph are also sup-ported by the data listed under ``The statistic data of logT''.
In the last two rows the ``CPU Time'' and Slsqr, the
sum of LSQR iterative numbers in all the Gauss±New-ton iterations, are listed for dierent values ofk2g. One may see that although they dier from each other, the average CPU time is only 18.9 s, which is a little less than 19.5 s, the CPU time of the traditional method corresponding to the method 7 B & Y and initial T 100 m2/day in Table 1. Particularly, whenk2
g104,
the CPU time of our algorithm is only 11.1 s, 56.9% of that of the traditional method.
In short, there is a suciently wide workable range of
kg values within which the penalty method algorithm
performs well enough to give accurate estimations of the unknown parameterTwith low computational cost just like the traditional method.
3.2. Example of non-linear aquifer model described by Boussinesq equation
In order to demonstrate the advantage of our algo-rithm that it can solve inverse problem of non-linear aquifer models naturally and quickly, an uncon®ned quasilinear aquifer model described by the Boussinesq equation [1,19] is arti®cially designed by specifying the factors in the aquifer model (1)±(3) as follows:
1. The aquifer-choice function s x;y;h  1=M hÿhb x;y, where hb: ÿ1=400 xy, M :
160:0 m.
2. The leakage parameters B x;y: ÿ5:010ÿ7
dayÿ1; h
r0 m.
3. All the other factors, such asX,Cd andhd,Cn andq,
transmissivity T x;y determined by the average thickness of the uncon®ned aquifer, rechargeQ x;y
and watertable measurement locations are the same as those described in the example of Section 3.1 and Fig. 1.
As before, the ¯ow region X is discretized into 1212 squares each of which is divided into two
Table 3
Comparison of the eects of dierent weighting factorkgon the numerical resultsa k2
g 10:0 10
2 104 106 108
Jt 6.95 14.5 16.2 16.2 16.2
Jg 4.06 8.3810ÿ1 9.3910ÿ3 9.4110ÿ5 6.6410ÿ1
Jgmp 11.01 15.3 16.2 16.2 16.9
Jg=Jgmp 36.9% 5.47% 0.058% 0.000581% 3.94%
True T Identi®edT (m2/day)
T1 150 130.14 158.51 160.68 160.70 160.76
T2 150 104.24 133.32 136.69 136.72 136.71
T3 50 50.335 51.652 51.675 51.675 51.677
T4 150 94.447 120.18 123.12 123.15 122.96
T5 50 50.690 50.016 49.754 49.752 49.756
T6 15 15.254 15.474 15.511 15.511 15.511
T7 50 70.870 67.651 67.326 67.325 67.495
T8 15 14.779 14.991 15.024 15.024 15.021
T9 5 5.0383 5.0329 5.0311 5.0311 5.0311
The statistic data oflogT
E DP )2.8510ÿ2 4.2410ÿ3 7.0110ÿ3 7.0310ÿ3 7.0910ÿ3
r DP 9.4410ÿ3 3.3310ÿ3 2.9510ÿ3 2.9510ÿ3 2.9910ÿ3 SSE DP 1.0310ÿ2 3.3410ÿ3 3.0010ÿ3 3.0010ÿ3 3.0410ÿ3
The computation cost
CPU time (s) 14.7 17.9 11.1 25.4 25.5
GN Lsqr Slsqr 12(138)156)
1782
11(183)203)
2175
7(175)205)
1354
14(104)325)
3089
20(71)506)
3097 a
triangle elements. In order to obtain watertable mea-surements at observation wells, the true watertable val-ues at discrete nodes were numerically calculated using the true transmissivity values shown in Fig. 1. Then the watertable values at the 18 observation wells were cor-rupted by uncorrelated Gaussian noise of variance 1.
Wm,kp,Pÿ andP,dJ anddv are also the same as the
preceding example. The numerically calculated true watertable in X ranges from 100.0 m on the southern side to 168.43 m at the northeast corner ofX.
In Table 4 numerical results of T corresponding to two dierent methods are compared. In the ®rst column the true transmissivities of the nine zones are listed in parentheses. The second column is the results of the penalty method algorithm when UUE, CDc2 and
kg10:0. The third column is the results of the
tra-ditional method described by Yeh and Becker in [3] and [21]. One can see that the two results are almost equal and they are very close to the true values ofT. The data of E DP, r DPand SSE DP show that there are no
signi®cant dierences between the two sets of values of identi®ed T.
In Table 5 the computational costs of the above mentioned two methods are compared. The ®rst two rows are the results of the penalty method algorithm, the next two rows the results of the traditional method by Becker and Yeh.
From Table 5 one can see the following facts: 1. For the non-linear Boussinesq aquifer model and the
four dierent initial uniform values of Ti 16i69, bothSlsqr, the sum of LSQR iterative numbers in all
the Gauss±Newton iterations, and the CPU time of our algorithm do not increase signi®cantly compared with those when the aquifer model is linear, i.e., those corresponding to method 6 in Table 1. For one case both even decrease, but the CPU time of the tra-ditional method by Becker and Yeh increases by 9±12. 16 times compared with that when the aquifer model is linear, i.e., that corresponding to ``B & Y'' in Table 1. On the other hand, the comparison of the CPU times of the two methods in Table 5 shows that our algorithm runs 6.5±8.6 times as fast as the traditional method. These facts demonstrate the po-tential of our algorithm to solve the inverse problems of more complicated non-linear aquifer models natu-rally and quickly on the basis of ®nding suitable forms of U and C. The main reason of these facts
is that the computational procedure of our algorithm is the same regardless of the linearity or non-linearity of the aquifer models with respect to h.
2. Unfortunately, our algorithm Failed when the initial values of T are uniform 1 m2/day. How to improve
this by looking for more suitable forms of U andC
or other techniques remains interesting open prob-lem. However, the incorporation of the Marquardt's method [7,12] in our algorithm can improve the cal-culation so that the iteration converge. But it takes more iterations and CPU times than those of the other three unfailed cases listed in the ®rst two rows in Table 5 where the Marquardt's method is not used. The detail will not be stated here due to space limitation.
Table 4
Comparison of the numerical results of our penalty method algorithm and of the traditional method by Becker and Yeh for an uncon®ned quasilinear aquifer modela
Methods Penalty method (kgU10UE; CDc2)
B & Y (traditional)
True T Identi®edT (m2/day)
T1 150 154.70 157.71
T2 150 115.71 120.98
T3 50 53.099 53.425
T4 150 128.80 133.71
T5 50 54.394 53.967
T6 15 15.758 15.796
T7 50 49.628 58.607
T8 15 14.923 15.119
T9 5 5.0132 5.0164
Statistic data oflogT
E DP )9.5310ÿ3 4.0710ÿ3
r DP 2.1110ÿ3 2.0810ÿ3 SSE DP 2.2010ÿ3 2.1010ÿ3 aThe initial values of
Tcan be any one of those in Table 5. The signs
E DP, r DP and SSE DP have the same meanings as those in Table 2.
Table 5
Comparison of the computational cost of our algorithm and of the traditional method of Becker and Yeh for an uncon®ned quasilinear aquifer modela
Method Uniform initial transmissivityT(m2/day)
1.0 10.0 100.0 200.0
Penalty (kgU10UE;CDc2)
CPU time (s) 1 22.0 31.0 35.0
GN Lsqr Slsqr Failed 13(197)216)2657 19(170)215)3841 21(178)226)4317
B & Y (traditional)
CPU time (s) 244.0 190.0 201.0 230.0
BY 16 13 14 16
a
4. Conclusion
The least-squares penalty method objective function described in [2] is generalized by scaling the discrete governing equation residuals with a scaling matrix U
determined by the current coecient matrix of the dis-crete governing equations adaptively. The utilities of three dierent simple forms of U are shown and compared.
The generalized Gauss±Newton method [11,12,21] is used to minimize the generalized penalty method objective function. Every Gauss±Newton iteration is formulated by a linear least-squares system whose unknowns are the corrections of both the parameters and the groundwater heads on all the discrete nodes. An iterative LSQR algorithm for sparse linear least-squares problems [17,18] is chosen to solve this least-squares system. Due to the sparse iterative data structure of the LSQR algorithm, the size of the discrete governing equations can be as large as that of the traditional method. A simple but ecient preconditioner C is proposed to improve the condition number of the least-squares system.
Numerical results show that even simple and natural diagonal forms ofU and C have signi®cant eects on: (1) widening the range of the initial values of the un-known parameters within which the minimizing itera-tion can converge; (2) reducing the computaitera-tional cost in every Gauss±Newton iteration; (3) improving the ir-regular distribution of the discrete governing equation residuals on the nodes.
The reducing trend of computational cost with the improvement of U and C and the suciently wide
range of the workable values of kg shown in
nu-merical tests demonstrate adequate potential of our algorithm to perform better and faster than the tra-ditional method on the basis of ®nding suitable forms of U and C. Moreover, because the computation procedure of our algorithm is the same regardless of the linearity or non-linearity of the aquifer models with respect to h, numerical example shows that it can solve the inverse problem of a quasilinear Boussinesq aquifer model almost as fast as that of linear ones. This evidence indicates some promise of our algorithm to solve inverse problems of more complicated non-linear aquifer models naturally and quickly.
All the above mentioned potential of our algorithm are ultimately dependent upon the ®ndings of more suitable forms of the scaling matrix U, of the precon-dition matrix C and of the weighting matrixWg. How to look for them according to the respective distribu-tions of the discrete governing equation residuals and the discrete aquifer model errors on dierent nodes, to the data structure of A, remains interesting open
problems.
Acknowledgements
Part of this work was done when the author vis-ited the Institute of Mathematics, Computer Science Department of the Federal Armed Forces University in Munich and Chair of Applied Mathematics, Technical University of Munich. The author thanks Prof. Dr. Ulrich Hornung, Prof. Dr. K.-H. Homann and Dr. T. Lohmann for their instruction, Dr. Ste-phan, Dr. Youcef, Miss Christa and Dr. Evelina for their enthusiastic help. The author is also grateful to the public ``Meschach Library'' which is available over Internet/AARnet via netlib, or at the anony-mous ftp site thrain.anu.edu.au in the directory pub/ meschach. This library provides us a complete set of C routines for performing calculations on matrices and vectors. This work was partly supported by the fund of ``The research of the groundwater in An-shan'' awarded by the science and technology com-mittee of Anshan City. Many thanks to Prof. M.B. Allen and other anonymous referees for their instructions.
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