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Thuat Toan SVD
Thuat Toan SVD
Thuat Toan SVD
H NI 2006
I HC QUC GIA H NI
TRNG I HC CNG NGH
H NI 2006
TM TT KHA LUN
M phng ng lc phn t l mt trong nhng phng php ph bin
nghin cu cc h vt l v ha hc. Trong m phng ng lc phn t, thi gian tnh
ton lc tng tc gia cc ht trong h chim phn ln tng thi gian m phng.
Thut ton khai trin a cc nhanh Fast Multipole Method [5, 7, 8] v cc ci tin ca
n l nhng phng php c s dng ph bin trong m phng ng lc phn t
nhm tng tc tnh ton lc. Trong ci t thut ton khai trin a cc nhanh,
phng php phn tch ma trn SVD (Singular Value Decomposition [17, 18]) c
s dng nhm tng chnh xc ca tnh lc xp x. Mt trong nhng vn cha
c gii quyt trong ci t thut ton khai trin a cc nhanh l nghin cu nh
hng ca phng php SVD n chnh xc ca tnh lc xp x. Kha lun s
nghin cu vn nu trn bng thc nghim, nhm tm ra cch ng dng phng
php SVD hp l lm tng chnh xc v hiu nng ca thut ton khai trin a
cc nhanh trn cc my tnh chuyn dng hoc cc my tnh thng thng. Cc kt
qu thu c trong kha lun l kh quan v s c ng dng trong cc nghin cu
v ci t thut ton khai trin a cc nhanh tip theo.
T kha: Molecular Dynamics Simulation, Fast multipole method, Singular
Value Decomposition, Pseudo-Particle Mutilpole Method.
Trang i
LI CM N
u tin, em mun gi li cm n su sc n TS. Nguyn Hi Chu, ngi
hng dn v ch bo em tn tnh trong sut qu trnh lm kha lun. Cm n thy
v nhng nh hng, nhng ti liu qu bu v nhng ng vin, khch l, gip em
hon thnh tt kha lun.
Em xin gi li cm n ti TS Nguyn Nng Tm, ging vin trng i hc
S phm H Ni II v nhng h tr v mt ton hc c s dng trong kha lun.
Em xin by t li cm n su sc n cc thy c gio ging dy em trong
bn nm qua, nhng kin thc m em nhn c trn ging ng i hc s gip em
vng bc trong tng lai.
Cui cng, ti xin gi li cm n su sc ti nhng ngi thn trong gia nh,
nhng ngi lun quan tm, ng vin khch l ti trong hc tp v trong cuc sng.
Trang ii
MC LC
TM TT KHA LUN................................................................................................i
LI CM N................................................................................................................. ii
MC LC ..................................................................................................................... iii
DANH MC HNH V ..................................................................................................v
DANH MC BNG BIU........................................................................................... vi
BNG THUT NG .................................................................................................. vii
M U .........................................................................................................................1
Chng 1. TNG QUAN V BI TON M PHNG NG LC PHN T ......3
1.1 Bi ton m phng ng lc phn t ....................................................................3
1.1.1 Gii thiu chung .............................................................................................3
a. Cc bc trong m phng ng lc phn t ..................................................3
b. ng dng ca phng php m phng ng lc phn t ..............................4
1.1.2 Bi ton m phng ng lc phn t di gc tnh ton ..........................4
1.2 Cc phng php trong m phng ng lc phn t ............................................5
1.2.1 Phng php tnh trc tip tng tc ht-ht .................................................5
1.2.2 Thut ton cy ................................................................................................6
1.2.3 Phng php khai trin a cc nhanh ............................................................7
1.2.4 Mt s phng php khc ..............................................................................7
1.3 Mc tiu ca kha lun..........................................................................................8
1.4 Tng kt chng....................................................................................................8
Chng 2. THUT TON KHAI TRIN A CC NHANH......................................9
2.1 Thut ton khai trin a cc nhanh FMM .............................................................9
2.1.1 Phng php khai trin a cc .......................................................................9
2.1.2 Thut ton FMM...........................................................................................15
a. Cc pha chnh trong thut ton FMM............................................................16
b. Ci t thut ton FMM ................................................................................19
c. phc tp ca thut ton FMM..................................................................22
2.2 Cc bin th ca thut ton FMM .......................................................................23
2.2.1 Phng php ca Anderson..........................................................................23
2.2.2 Phng php gi ht ca Makino .................................................................26
a. Trong h ta 2 chiu .................................................................................27
b. Trong h ta 3 chiu .................................................................................28
2.3 Tng kt chng..................................................................................................30
Chng 3. P DNG PHNG PHP SVD TRONG M PHNG NG LC
PHN T......................................................................................................................31
3.1 Phng php SVD...............................................................................................31
3.1.1 SVD ca ma trn vung ...............................................................................32
3.1.2 Gii h phng trnh tuyn tnh ...................................................................33
a. Cch gii h phng trnh tuyn tnh bng SVD ..........................................33
b. Vn chn tham s gn 0 trong phng php SVD ...............................35
3.1.3 Ci t phng php SVD trn my tnh .....................................................35
Trang iii
Trang iv
DANH MC HNH V
Hnh 1: Xp x trong cy (trn) v FMM (di) .............................................................6
Hnh 2: Hai tp hp ht xa trn mt phng ..............................................................12
Hnh 3: Dch chuyn tm ca khai trin a cc. ...........................................................14
Hnh 4: tng tnh lc xp x trong FMM.................................................................16
Hnh 5: Mt vi mc phn chia trong FMM .................................................................17
Hnh 6: Pha M2M trong thut ton FMM .....................................................................17
Hnh 7: Danh sch hng xm v danh sch tng tc ..................................................18
Hnh 8: Pha M2L trong thut ton FMM ......................................................................18
Hnh 9: Pha L2L trong thut ton FMM .......................................................................19
Hnh 10: Phng php ca Anderson............................................................................25
Hnh 11: Phng php gi ht ca Makino...................................................................26
Hnh 12: Tnh th nng v lc t phn phi khi lng ca cc gi ht ......................39
Hnh 13: Thi gian tnh lc ca thut ton trc tip (trn) v FMM (di) .................43
Hnh 14: Sai s trung bnh bnh phng ca th nng c tnh bng khai trin inner
P2M2 v bin i A2P. T trn xung, 8 ng cong tng ng vi cc bc khai trin
p = 1, 2, 3, 4, 5, 6, 7, 8 .................................................................................................46
Hnh 15: Sai s trung bnh bnh phng ca lc c tnh bng khai trin inner P2M2
v bin i A2P. T trn xung, 8 ng cong tng ng vi cc bc khai trin p = 1,
2, 3, 4, 5, 6, 7, 8 .............................................................................................................46
Hnh 16: Sai s trung bnh bnh phng ca th nng ng vi cc tham s gn 0 khc
nhau. T trn xung, cc ng tng ng vi bc khai trin t 1 n 5 ....................48
Hnh 17 : Sai s trung bnh bnh phng ca th nng ng vi cc tham s gn 0 khc
nhau. T trn xung, cc ng tng ng vi bc khai trin t 6 n 10 ..................48
Hnh 18: Sai s trung bnh bnh phng ca lc ng vi cc tham s gn 0 khc nhau.
T trn xung, cc ng tng ng vi bc khai trin t 1 n 5..............................49
Hnh 19 : Sai s trung bnh bnh phng ca lc ng vi cc tham s gn 0 khc nhau.
T trn xung, cc ng tng ng vi bc khai trin t 6 n 10............................49
Trang v
Trang vi
BNG THUT NG
T hoc cm t
Bi ton gi tr bin
Bc thi gian
Coulomb
Danh sch tng tc
Danh sch hng xm
ng lc phn t
Gi ht
Hng
Khai trin a cc
Phng php khai trin a
cc nhanh
Khai trin a phng
M phng ng lc phn t
Nghch o ma trn
Nullspace
Range
S iu kin
SVD
Phng php gi ht
Tng tc ht-ht
Vt l thin vn
T vit tt
MD
Rank
FMM
MD Simulation
SVD
P2M2
PP
Trang vii
Tn ting Anh
boundary value problem
Time step
Lc Coulomb
Interaction list
Neighbor list
Molecular Dynamics
Pseudoparticle
Rank
Multipole expansion
Fast multipole method
Local expansion
Molecular Dynamics Simulation
Matrix inversion
Nullspace
Range
Condition Number
Singular value decomposition
Pseudo-particle multipole method
Particle-Particle
astrophysics
M U
M U
S pht trin nhanh chng ca cng ngh thng tin, c bit l s xut hin
ca cc h thng siu my tnh c tc tnh ton nhanh m ra mt phng php
mi trong nghin cu khoa hc, l phng php m phng bng my tnh. M
phng bng my tnh ng vai tr nh cu ni gia l thuyt vi thc hnh, gia cc
th nghim thc t vi cc th nghim c thc hin trn my tnh. Cc l thuyt c
th c kim nh bng cc h m phng, mt khc tnh chnh xc ca mt h m
phng cng c th c kim nh bng cc kt qu th nghim thc t. Hn th na,
cc th nghim m hin nay con ngi cha th tin hnh c trong phng th nghim
(v d cc th nghim yu cu phi lm vic trong mt mi trng nhit , hay p sut
rt cao) c th c m phng bng my tnh. Nh vy c th ni, m phng bng
my tnh l mt phng php c vai tr quan trng, v ngy cng c s dng nhiu
trong nghin cu khoa hc.
M phng ng lc phn t l mt phng php ph bin nghin cu cc
h vt l v ha hc. Bi ton m phng ng lc phn t xt di trn kha cnh tnh
ton thc cht l bi ton tnh ton tng tc gia cc ht trong mt h phn t. D
thy nu s dng phng php tnh ton trc tip tng tc ca tng cp ht, phc
tp tnh ton s l O( N 2 ) vi N l s ht trong h. Nh vy i cc h c s ht ln
(v d vi triu ht) th thi gian tnh ton l ln n mc khng th chp nhn c
trong thc t.
i vi hu ht cc bi ton m phng ng lc phn t, thi gian tnh ton
lc thng chim ti 95% tng thi gian m phng. Do c nhiu nghin cu
nhm lm gim thi gian tnh ton lc ca bi ton m phng. Cc hng nghin cu
chnh gm c: Pht trin cc thut ton tnh ton nhanh c phc tp tnh ton
O ( N log N ) hoc O (N ) , pht trin cc phn cng c bit tng tc tnh lc v kt
Trang 1
M U
[21, 22]. Cc thut ton ny n gin ha ci t ca thut ton FMM gc v c th
p dng cc ci t ny trn cc my tnh c bit.
Da trn cc nghin cu ca Anderson v Makino, cc tc gi Chau, Kawai,
Ebisuzaki ([13]) ci t thut ton FMM trn my tnh chuyn dng GRAPE ([15,
20]) trong c s dng phng php SVD (Singular Value Decomposition [17, 18])
tng chnh xc trong tnh lc xp x. Mt vn cha c gii quyt trong ci
t thut ton khai trin a cc nhanh l nghin cu nh hng ca phng php SVD
n chnh xc ca tnh lc xp x. V vy kha lun s nghin cu vn cha
c gii quyt nu trn nhm lm tng chnh xc v hiu nng ca thut ton khai
trin a cc nhanh trn my tnh chuyn dng cng nh cc my tnh thng dng khc.
Phng php nghin cu trong kha lun l da trn thc nghim.
Ngoi phn m u v kt lun, kt cu ca kha lun bao gm bn chng:
Chng 1 Tng quan v bi ton m phng ng lc phn t trnh by c bn
v bi ton m phng ng lc phn t v cc phng php c s dng trong
m phng ng lc phn t.
Chng 2 Thut ton khai trin a cc nhanh s trnh by cc vn c bn
v thut ton khai trin a cc nhanh v cc bin th ca thut ton.
Chng 3 p dng phng php SVD trong m phng ng lc phn t trnh
by v bi ton m kha lun a ra v xut cch gii quyt da trn thc
nghim.
Chng 4 Kt qu thc nghim v nh gi m t qu trnh thc nghim, cc
bng s liu, th, v a ra nh gi v kt qu thu c.
Trang 2
Trang 3
Tn h m phng
AMBER
CHARMM
DL_POLY
GROMOS
GROMACS
NAMD
LAMMPS
QUANTUM 3.1
Ngun
http://amber.scripps.edu/
http://www.charmm.org/
http://www.cse.clrc.ac.uk/msi/software/DL_POLY/
http://www.igc.ethz.ch/gromos-docs/index.html
http://www.gromacs.org/
http://www.ks.uiuc.edu/Research/namd/
http://www.cs.sandia.gov/%7Esjplimp/lammps.html
http://www.q-pharm.com/home
Trang 4
Trang 5
M2L
M2M
L2L
Trang 6
Trang 7
Trang 8
d 2 xi
= i vi i = 1,, N
dt 2
Trang 9
v
E x0 ( x , y ) =
( x x0 )
x x0
y w' l o hm ca w
B (2.1) trn l h qu trc tip ca cc phng trnh Cauchy -Riemann.
B sau y c s dng t c khai trin a cc i vi trng th nng gy
ra bi m in tch
B 2.2. Cho mt in tch im vi cng q t ti z 0 . Vi mi z sao cho z >
z0 ,
Trang 10
1z
z 0 ( z ) = q log( z z 0 ) = q log( z ) 0
k =1 k z
(2.1)
wk
,
k =1 k
log(1 ) = (1)
ak
k
k =1 z
( z ) = Q log( z ) +
(2.2)
y:
m
i =1
i =1
Q= qi , a k =
qi z i
k
(2.3)
Hn na, vi mi p 1
p
a
z
( z ) Q log( z ) kk
r
k =1 z
p +1
A 1
c 1 c
(2.4)
trong :
c=
z
, A=
r
q
i =1
, v =
A
1 r / z
(2.5)
Chng minh
Dng ca khai trin a cc (2.2) l mt h qu trc tip ca cc b 2.1 vi ch l
m
( z ) = zi ( z ) . t c (2.4), ch rng
i =1
ak
=
k
k =1 z
( z ) Q log( z )
ak
k
k = p +1 z
ak
r
rk
A
A
k
k
k = p +1 z
k = p +1 k . z
k = p +1 z
Trang 11
p +1
A 1
=
c 1 c
a
1
( z ) Q log( z ) kk A
2
k =1 z
(2.6)
.x1
.y1
.x2
.x3
.x0
.xm
.y0
.yn
.y2
.y3
i =1
xi
( y j ) vi j =1, , n
(2.7)
Trang 12
i =1
k =1
xi ( y j ) Q log( y j x0 )
ak
y j x0
1
A
2
ak
k
k =1 ( z z 0 )
( z ) = a0 log( z z 0 ) +
(2.8)
( z ) = a 0 log( z ) +
l =1
bl
zl
(2.9)
y
l
l 1 a 0 z 0l
bl = a k z 0l 1
k
1
l
=
k
1
Trang 13
(2.10)
b
A
( z ) a0 log( z ) ll
z0 + R
l =1 z
z0 + R
p +1
(2.11)
( z ) = bl .z l ,
(2.12)
l =0
y
R
z0
c.R
R
D
s
Trang 14
ak
(1) k + a0 log( z 0 )
k
z
k 1 0
b0 =
(2.13)
v
1
bl = l
z0
a
a k l + k 1
(1) k 0l vi l 1 .
k
k =1 0 k 1
l.z 0
(2.14)
Hn na, vi mi p max( 2,2c /(c 1)) , mt cn trn ca sai s cho chui rt gn
c cho bi
A(4e( p + c)(c + 1) + c 2 ) 1
( z ) bl .z <
c(c 1)
c
l =0
p
p +1
,
(2.15)
k
k
a k ( z 0 ) k l z l
=
(
)
a
z
z
0
k
k =0
l = 0 k =l
l
(2.16)
Trang 15
M2M
M2L
Khai trin a cc
L2L
i. To cy
Ban u chng ta nh ngha mt hnh vung ln (Nt gc) cha tt c cc
ht trong h. Chng ta to mt cy t phn (quadtree) bng cch chia nh dn hnh
vung theo cc cp. Th tc phn chia bt u t nt gc ti mc l = 0 bao gm ton
b h. Mc y chnh l su ca cy m chng ta to ra. Vic phn chia c
thc hin quy cho tt c cc nt con, v s dng li cho ti mc l max . Mc
l max c chn sao cho s lng ht trung bnh trong cc nt l bng vi mt s lng
Trang 16
l=0
l=1
l=2
l=3
Trang 17
DS tng tc
DS hng xm
Nt ang xt
x n
M2L
Trang 18
v. Tnh lc
Bc cui cng trong thut ton ny l tnh lc tc dng ln mi ht trong tt
c cc nt l. Nh ta bit, lc tng tc s thu c bng gradient ca th nng. Th
nng tng cng ti v tr cc ht s c tnh bng tng ca th nng gy ra do cc ht
xa c tnh trong cc bc trn v th nng gy ra bi cc ht nm trong
khong cch gn vi v tr ang xt. Th nng gn s c tnh trc tip qua tng
tc tng i gia cc ht.
bi cc ht nm bn trong nt i ti mc l
Trang 19
Pha i ln
Bc 1
Gii thch [Tnh khai trin a cc ca trng th nng gy ra bi cc ht bn trong
mi nt xung quanh quanh tm ca nt ti cc nt l]
do ibox=1, , 4 n
To ra khai trin a cc cp p ca n,ibox , bng cch s dng nh l 2.1
enddo
Bc 2
Gii thch [Tnh khai trin a cc xung quanh cc tm ca tt c cc nt cc mc
cao hn, mi khai trin biu din trng th nng gy ra bi tt c cc ht cha
bn trong 1 nt]
Trang 20
ny v cng kt qu vi l ,ibox .
enddo
do ibox = 1,, 4 l
Dng b 2.5, tnh khai trin l,ibox ti tm ca cc nt con ca ibox ta thu
~
Trang 21
enddo
Gii thch [Khai trin Taylor ti mc phn chia mn nht by gi c tnh. T
khai trin ny chng ta c th tnh c th nng hoc lc gy ra do tt c cc ht
nm bn ngoi cc nt trong danh sch hng xm]
Bc 5
Gii thch [Tnh khai trin a phng ti v tr ca cc ht]
do ibox = 1, , 4 n
enddo
Gii thch [Tnh th nng (hoc lc) gy ra bi cc ht thuc cc nt trong danh sch
hng xm mt cch trc tip]
do ibox= 1,, 4 n
Vi mi ht p j trong nt ibox, tnh tng tc vi tt c cc ht khc trong nt v vi
cc hng xm gn nht ca n.
enddo
Bc 7
do ibox = 1, , 4 n
Vi mi ht trong box ibox, ly tng cc th nng tnh trc tip v cc th nng
tnh xp x.
enddo
Trang 22
n +1
rr
r
s .r
Pn
(as )ds
r
r
1
(r ) =
4
a
(2n + 1)
S
r
n =0
r
1
(r ) =
4
rr
n
r
s .r
r
(
2
1
)
P
n
+
(as )ds
n
S
r
a
n =0
(2.17)
vi r a v:
(2.18)
dn
( x 2 1) n
dx n
Trang 24
f ( x ) d ( x ) =
1
K
f (P )
i =1
(2.19)
n +1
r r
r
si .r
Pn
(a.si ) wi
r
(2.20)
(2.21)
(1)
(3)
Xp x ngoi
Cc gi tr th nng
Xp x trong
Trang 25
(2)
(1
Cc gi ht
Hnh 11: Phng php gi ht ca Makino
Trang 26
F,
a. Trong h ta 2 chiu
Trong h ta 2 chiu, khai trin a cc ca th nng hp dn do mt ht gy
ra c cho bi:
( z0 / z) k
k
k =1
z 0 ( z ) = m log( z z 0 ) = m log( z ) m
(2.22)
k =1
( z ) = M log( z )
(a / z ) k
(2.23)
k = mi ( z i / a ) k
(2.24)
i =1
k = (r / a) k e ik ( ).d
(2.25)
a
r
k =0
e ik
(2.26)
k =0
ik j
(2.27)
Do tnh cht ca chui Fourier, cc phn phi khi lng m j ny s biu din
chnh xc cc khai trin a cc ti cp p . tnh th nng bn ngoi ng trn, ta
ly tng cc th nng do nhng ht ny gy ra:
Trang 27
2 p +1
m
j =1
log( z z j )
(2.28)
p n
n
1 ( z i / z j ) p +1
1
1
k
=
m
(
z
/
z
)
m
i i j 2 p + 1
i
1 zi / z j
2 p + 1 k =0 i =1
i =1
(2.29)
Cui cng cn phi xc nh thut ton cho pha M2L v L2L. Chng ta c th
s dng phng php ca Anderson hoc khai trin a cc. i vi khai trin a
phng, phng php ca Anderson d ci t hn so vi khai trin a cc.
b. Trong h ta 3 chiu
Cc cng thc trong h ta 3 chiu v c bn l ging vi trng hp 2
chiu ngoi tr vic chng ta dng iu ha cu thay cho z k . Biu thc ca h s khai
trin ml l:
N
lm = mi ril Yl m ( i , i )
(2.30)
i =1
Yl m = (1)
2l + 1 (l m )! m
Pl (cos )e im
4 (l + m )!
(2.31)
(r , , ) =
l =0 m = l
lm
r
l +1
Trang 28
Yl m ( , )
(2.32)
(2.33)
= lm Yl* m
(2.34)
l =0 m = l
p
l =0
m=l
m * m
l
l
(2.35)
4 l m
Yl ( , ).Yl m ( ' , ' )
2l + 1 m = l
(2.36)
2l + 1 ri
m j = mi
Pl (cos ij )
K a
i =1
l =0
N
(2.37)
Trang 29
l +1
Pl (cos ij )
(2.38)
Trang 30
w1
w2
.
...
...
w N
(3.1)
U
i =1
ik
V
j =1
jk
U in = kn
U jn = kn
1 k N
1 n N
1 k N
1 n N
(3.2)
(3.3)
(3.4)
Trang 31
A = wi u i viT
(3.5)
i =1
l 0 , tc l wi = 0 vi i > 0 v wi > 0 vi i 0 .
(3.6)
(3.7)
Trang 32
Trang 33
x = V .[diag (1 / w j )].(U T b)
(3.8)
( 2)
( 3)
(3.9)
(3.10)
Trang 34
(3.11)
Trang 35
(3.12)
v
N q
r
j
(ri ) =
j =1 rs
(3.13)
+ 2 y l tham s lm mm.
Trang 36
r r
i. To cy
Pha to cy khng c g thay i. Phn ny c thc hin ging nh trong
phng php FMM gc.
Trang 37
v. Tnh lc (gn)
Lc do cc ht gn gy ra c tnh trc tip bng tnh cc lc tng tc
ht-ht. Phn ny c thc hin trn my chuyn dng GRAPE.
ur s i r
r
r
r
r n2
Pn (u ) ( 2n + 1) n g ( as i ) wi
(r ) = nr Pn (u ) +
2
a
i =1 n = 0
1 u
(3.14)
r r
trong u = si .r / r .
Tt c cc tnh ton trong pha ny c thc hin trn my tnh thng.
Trang 38
l +1
Pl (cos ij )
r
F,
a
b
Cc gi tr th nng
Gi ht
Rr
j =1
r
r = (asi )
asi
(3.15)
r
(3.16)
Trong bc tip theo, chng ta gii h phng trnh (3.16) thu c cc khi lng
m j . Do s sai khc ln ca cc bn knh b v a , nn h phng trnh (3.16) tr nn
gn suy bin vi bc khai trin cao. Vi h phng trnh nh vy, phng php kh
Gauss cho kt qu khng tt, v nh ni trn p dng phng php phn tch
SVD s cho kt qu vi sai s nh hn.
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4.1.2 Phn mm
Cc th nghim c thc hin bng ngn ng lp trnh C trn h iu hnh
Linux, phin bn Fedora Core 3. u im ca ngn ng lp trnh C l: y l mt
ngn ng rt mnh vi th vin ton hc phong ph, thch hp cho tnh ton khoa hc.
trnh by cc kt qu th nghim, chng ti s dng chng trnh gnuplot, mt
chng trnh phn mm m ngun m c pht trin bi t chc GNU, dng v
th hm s, trnh by kt qu thc nghim di dng th, biu bng trong khng
gian 2 v 3 chiu. Ngoi ra chng ti c s dng li ci t phng php FMM do
Chau, Kawai, Ebisuzaki [13] thc hin.
Bng 3: Cng c s dng trong th nghim
STT
1
2
3
4
Ngun
http://fedora.redhat.com/
http://gnuplot.info/
Ti liu tham kho [13]
Trang 41
Tng (s)
0,077240
0,232300
0,544597
1,137916
3,472888
7,503617
13,427825
40,955762
94,450049
213,114363
479,507316
1021,350584
2042,701169
Trang 42
Hnh 13: Thi gian tnh lc ca thut ton trc tip (trn) v FMM (di)
4.2.2 nh gi kt qu
T kt qu tnh ton trn c th rt ra nhn xt:
Vi s lng ht nh, thi gian tnh ton gia hai phng php FMM v
phng php tnh ton trc tip l chnh lch khng ng k. Trong trng hp
s ht t hn 5000 ht, hai phng php gn nh tng ng v thi gian tnh
ton.
Vi s lng ht ln, thi gian tnh ton ca FMM tt hn thi gian tnh ton
ca phng php trc tip vi cng s ht. Nu thc thi trn my tnh chuyn
dng GRAPE, thi gian tnh ton ca FMM c th nhanh hn t 100 n 1000
ln so vi phng php trc tip.
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pi p'i
pi
r
r
f i f 'i
v 2
fi
F =
(4.1)
2
(4.2)
b. Kt qu thc nghim
Sai s trung bnh bnh phng ca th nng v lc tng ng c v trn
hnh 14 v 15.
Trang 45
Hnh 15: Sai s trung bnh bnh phng ca lc c tnh bng khai trin inner
P2M2 v bin i A2P. T trn xung, 8 ng cong tng ng vi cc bc khai
trin p = 1, 2, 3, 4, 5, 6, 7, 8
T hnh 14, 15, c th thy vi bc khai trin p = 7 v p = 8 , sai s bt u
ngng gim khi r 6 .
Trang 46
b. Kt qu thc nghim
Hnh 16, 17, 18, 19 th hin m t quan h gia tham s gn 0 vi sai s ca tnh th
nng v tnh lc xp x.
T kt qu thc nghim ta c nhn xt:
Vi cc bc khai trin thp (bc khai trin nh hn 4), chn tham s gn 0 khng
nh hng n chnh xc tnh ton.
Vi bc khai trin cao, th tham s gn 0 cng nh thu c chnh xc tt.
Nu chn tham s gn 0 qu nh (khong 1,0e-14), chnh xc khng thay i
so vi phng php SVD khi cha x l cc gi tr k d gn 0.
Bng 6 th hin cc tham s gn 0 c chn vi tng bc khai trin. Tham s gn 0
c chn vi bc khai trin t 4 tr ln.
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Trang 49
Tham s gn 0
2,0e-08
4,0e-09
5,0e-12
2,0e-13
2,0e-13
2,0e-13
2,0e-13
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KT LUN
KT LUN
Kt qu t c
Trong kha lun, chng ti h thng ha mt s vn l thuyt trong bi
ton m phng ng lc phn t, cc cch tip cn trong bi ton tng tc tnh lc
trong m phng ng lc phn t. Cc nghin cu gn y v phng php khai trin
a cc nhanh FMM nh cc ci tin ca Anderson, Makino cng c trnh by
trong kha lun.Chng ti nghin cu phng php phn tch SVD v cch p dng
phng php SVD trong bin i A2P v khai trin inner P2M2. Trong kha lun
chng ti cng a ra phng php nh gi v chnh xc ca phng php bin
i A2P v khai trin inner P2M2.
Sau mt qu trnh tm hiu v nghin cu chng ti a ra c ci tin
trong vn p dng phng php SVD, l vic x l cc gi tr k d gn khng
tng chnh xc trong tnh lc xp x. Kt qu cho thy i vi cp khai trin cao,
vic p dng ci tin ny cho kt qu tt.
Cng trong qu trnh nghin cu, chng ti thu c nhng kin thc v k
nng qu bu v s dng ngn ng lp trnh C, tnh ton du phy ng v k nng s
dng h iu hnh Linux.
Trang 51
KT LUN
chng ti l ng dng cc phng php m phng ng lc phn t xy dng
cc h m phng vt l, ha hc s dng trong nghin cu khoa hc v trong gio dc.
Trang 52
Trang 53
}
}
anorm=FMAX(anorm,(fabs(w[i])+fabs(rv1[i])));
}
for (i=n;i>=1;i--) {
if (i < n) {
if (g) {
for (j=l;j<=n;j++)
v[j][i]=(a[i][j]/a[i][l])/g;
for (j=l;j<=n;j++) {
for (s=0.0,k=l;k<=n;k++)
s += a[i][k]*v[k][j];
for (k=l;k<=n;k++)
v[k][j] += s*v[k][i];
}
}
for (j=l;j<=n;j++) v[i][j]=v[j][i]=0.0;
}
v[i][i]=1.0;
g=rv1[i];
l=i;
}
for (i=IMIN(m,n);i>=1;i--) {
l=i+1;
g=w[i];
for (j=l;j<=n;j++) a[i][j]=0.0;
if (g) {
g=1.0/g;
for (j=l;j<=n;j++) {
for (s=0.0,k=l;k<=m;k++)
s += a[k][i]*a[k][j];
f=(s/a[i][i])*g;
for (k=i;k<=m;k++) a[k][j] += f*a[k][i];
}
for (j=i;j<=m;j++) a[j][i] *= g;
} else for (j=i;j<=m;j++) a[j][i]=0.0;
++a[i][i];
}
for (k=n;k>=1;k--) {
for (its=1;its<=30;its++) {
flag=1;
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A2. Th tc svbksb()
#include "nrutil.h"
void svbksb(double **u, double w[], double **v, int m, int n,
double b[], double x[])
{
int jj,j,i;
double s,*tmp;
tmp=dvector(1,n);
for (j=1;j<=n;j++) {
s=0.0;
if (w[j]) {
for (i=1;i<=m;i++) s += u[i][j]*b[i];
s /= w[j];
}
tmp[j]=s;
}
for (j=1;j<=n;j++) {
s=0.0;
for (jj=1;jj<=n;jj++) s += v[j][jj]*tmp[jj];
x[j]=s;
}
free_dvector(tmp,1,n);
}
A3. Th tc zero_small_values()
void zero_small_values(double* w, int n, double threshold) {
int i;
double wmin, wmax;
wmax= 0.0;
for(i=1; i<= n; i++)
if( w[i] > wmax) wmax= w[i];
//Gi tr threshold cchn ty tng ng dng
wmin= wmax*threshold;
for(i=1; i <= n; i++)
if(w[i] < wmin) w[i]=0.0;
}
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