Trying to get a one-parameter least squares minimisation working in fortran77. Here's the code; it compiles and seems to work except....it gets caught in an infinite loop between values of h1= 1.8E-2 and 3.5E-2.
Having a look now but, odds are, I'm not going to have much luck sussing the issue on my own. All help welcome!
PROGRAM assignment
! A program designed to fit experiemental data, using the method
! of least squares to minimise the associated chi-squared and
! obtain the four control parameters A,B,h1 and h2.
!*****************************************************************
IMPLICIT NONE
INTEGER i
DOUBLE PRECISION t(17),Ct(17),eCt(17)
DOUBLE PRECISION h1loop1,h1loop2,deltah,Cs
DOUBLE PRECISION chisqa,chisqb,dchisq
OPEN(21, FILE='data.txt', FORM='FORMATTED', STATUS='OLD')
DO i=1,17
READ(21,*)t(i),Ct(i),eCt(i)
END DO
CLOSE(21)
!Read in data.txt as three one dimensional arrays.
!*****************************************************************
!OPEN(21, FILE='outtest.txt', FORM='FORMATTED', STATUS='NEW')
!DO i=1,17
! WRITE(21,*)t(i),Ct(i),eCt(i)
!END DO
!CLOSE(21)
!
!Just to check input file is being read correctly.
!*****************************************************************
!**********************Minimising Lamda1 (h1)*********************
deltah= 0.0001
h1loop2= 0.001
h1loop1= 0.0 !Use initial value of 0 to calculate start-point chisq
DO 10
chisqa= 0.0
DO 20 i= 1, 17
Cs= exp(-h1loop1*t(i))
chisqa= chisqa + ((Ct(i) - Cs)/eCt(i))**2
20 END DO
chisqb= 0.0
DO 30 i= 1, 17
h1loop2= h1loop2 + deltah
Cs= exp(-h1loop2*t(i))
chisqb= chisqb + ((Ct(i) - Cs)/eCt(i))**2
30 END DO
!Print the two calculated chisq values to screen.
WRITE(6,*) 'Chi-squared a=',chisqa,'for Lamda1=',h1loop1
WRITE(6,*) 'Chi-squared b=',chisqb,'for Lamda1=',h1loop2
dchisq= chisqa - chisqb
IF (dchisq.GT.0.0) THEN
h1loop1= h1loop2
ELSE
deltah= deltah - ((deltah*2)/100)
END IF
IF (chisqb.LE.6618.681) EXIT
10 END DO
WRITE(6,*) 'Chi-squared is', chisqb,' for Lamda1 = ', h1loop2
END PROGRAM assignment
EDIT: Having looked at it again I've decided I have no clue what's screwing it up. Should be getting a chi-squared of 6618.681 from this, but it's just stuck between 6921.866 and 6920.031. Help!
do i=1
is not starting a loop, for a loop you need to specify an upper bound as well:
do i=1,ub
that's why you get the error message about the doi not having a type, in fixed format spaces are insignificant...
Edit: If you want to have an infinite loop, just skip the "i=" declaration completely. You can use an exit statement to leave the loop, when a certain criterion has been reached:
do
if (min_reached) EXIT
end do
Edit2: I don't know why you stick to F77 fixed format. Here is your program in free format, with some fixes of places, which looked weird, without digging too much into the details:
PROGRAM assignment
! A program designed to fit experiemental data, using the method
! of least squares to minimise the associated chi-squared and
! obtain the four control parameters A,B,h1 and h2.
!*****************************************************************
IMPLICIT NONE
integer, parameter :: rk = selected_real_kind(15)
integer, parameter :: nd = 17
integer :: i,t0
real(kind=rk) :: t(nd),t2(nd),Ct(nd),eCt(nd),Ctdiff(nd),c(nd)
real(kind=rk) :: Aa,Ab,Ba,Bb,h1a,h1b,h2a,h2b,chisqa,chisqb,dchisq
real(kind=rk) :: deltah,Cs(nd)
OPEN(21, FILE='data.txt', FORM='FORMATTED', STATUS='OLD')
DO i=1,nd
READ(21,*) t(i),Ct(i),eCt(i)
END DO
CLOSE(21)
!Read in data.txt as three one dimensional arrays.
!*****************************************************************
!OPEN(21, FILE='outtest.txt', FORM='FORMATTED', STATUS='NEW')
!DO i=1,17
! WRITE(21,*)t(i),Ct(i),eCt(i)
!END DO
!CLOSE(21)
!
!Just to check input file is being read correctly.
!*****************************************************************
!****************************Parameters***************************
Aa= 0
Ba= 0
h1a= 0
h2a= 0
!**********************Minimising Lamda1 (h1)*********************
deltah= 0.001_rk
h1b= deltah
minloop: DO
chisqa= 0
DO i= 1,nd
Cs(i)= exp(-h1a*t(i))!*Aa !+ Ba*exp(-h2a*t(i))
Ctdiff(i)= Ct(i) - Cs(i)
c(i)= Ctdiff(i)**2/eCt(i)**2
chisqa= chisqa + c(i)
h1a= h1a + deltah
END DO
! Use initial h1 value of 0 to calculate start-point chisq.
chisqb= 0
DO i= 1,nd
h1b= h1b + deltah
Cs(i)= exp(-h1b*t(i))!*Ab !+ Bb*exp(-h2b*t(i))
Ctdiff(i)= Ct(i) - Cs(i)
c(i)= Ctdiff(i)**2/eCt(i)**2
chisqb= chisqb + c(i)
END DO
! First-step h1 used to find competing chisq for comparison.
WRITE(6,*) 'Chi-squared a=', chisqa,'for Lamda1=',h1a
WRITE(6,*) 'Chi-squared b=', chisqb,'for Lamda1=',h1b
! Prints the two calculated chisq values to screen.
dchisq= chisqa - chisqb
IF (dchisq.GT.0) THEN
h1a= h1b
ELSE IF (dchisq.LE.0) THEN
deltah= (-deltah*2)/10
END IF
IF (chisqb.LE.6000) EXIT minloop
END DO minloop
WRITE(6,*) 'Chi-squared is', chisqb,'for Lamda1=',h1b
END PROGRAM assignment
Related
Question Link-(https://drive.google.com/file/d/1A9Vf-e1qbdNZxa_UQ2cy8K4LiEfubU6X/view?usp=sharing)
The problem is with inputs when I give the inputs it gives me overflow error
Code That is written for solving the problem:-
COMMON/VARI/U(0:101),V(0:101)
REAL K,KP
DATA T,X1,X2,KP/0,0,1,1/
P(T)= 0
Q(T)= 0
F(X)= 100*SIN(PI*X)
E(X,T)=100*EXP(-PI*PI*T)*SIN(PI*X)
PRINT*,'ENTER TMAX,N,K'
READ*,TMAX,N,K
H=(X2-X1)/N
R=(KP*K)/(H*H)
PI = 4*ATAN(1.0)
! SET INITIAL CONDITION============================================
DO I =0,N
X=X1+I*H
V(I)=F(X)
END DO
! DEFINE TRADITIONAL LINEAR SYSTEM==
15 DO I=1,N-1
U(I)=V(I)+R*(V(I-1)-2*V(I)+V(I+1))
END DO
T=T+K
U(0)=P(T)
U(N)=Q(T)
! WRITE U OVER V TO PREPARE FOR NEXT TIME STEP==
DO I =0,N
V(I)= U(I)
END DO
!IF T IS LESS THAN TMAX , TAKE A TIME STEP===
IF(ABS(TMAX-T).GT.K/2) GOTO 15
! OTHERWISE PRINT RESULT
WRITE (2,110) N,K,TMAX,T
WRITE (3,120)
DO I=0,N
X=X1+I*H
EXACT=E(X,T)
ER=ABS(EXACT-U(I))
WRITE(6,130)X,U(I),EXACT,ER
END DO
110 FORMAT(2x,'N=',I4,2x,'K=',F8.6,2x,'TMAX=',F5.2,2x,'implT=',F5.2/)
120 FORMAT(2x,'x=',F5.2,5x,'NUMERICAL',F10.2,5X,'EXAT',5X,'ER',/)
130 FORMAT(3x,F4.2,2x,3F13.6)
STOP
END
I want to embed a code for Fortran 95.
For example: I have read an integer variable
read *, x
for instance x=4. and my source creates four loop which has four loop variable
loop1:do a=1,16
loop2:do b=1,16
loop3:do c=1,16
loop4:do d=1,16
........smt......
end do loop4
end do loop3
end do loop2
end do loop1
I'm working on a such a code that tries for finding a magic square. I can find a magic code by using a algorithm for odd numbered square matrices. probably, I also can generate a magic square which is even numbered and double-even numbered. however , I'm trying to improve my coding skills by writing a program that tries element by element to find magic square.
implicit integer (a-z)
counte=possibility counter , magcon=magic square generated counter
god and devil are logical variables. But I used them as integer.
integer GG(3,3),COUNTE,magcon
integer god,devil
open(55,file='mymagics')
COUNTE=0
magcon=0
loop1:do a=9,1,-1
loop2:do b=9,1,-1
loop3:do c=9,1,-1
loop4:do d=9,1,-1
loop5:do e=9,1,-1
loop6:do f=9,1,-1
loop7:do g=9,1,-1
loop8:do h=9,1,-1
loop9:do i=9,1,-1
these loops are for evaluating elements
GG(1,1)=a
GG(1,2)=b
GG(1,3)=c
GG(2,1)=d
GG(2,2)=e
GG(2,3)=f
GG(3,1)=g
GG(3,2)=h
GG(3,3)=i
call elementcontrol(gg,devil)
if(devil.eq.1)then
call magiccontrol(GG,god)
else if(devil.eq.0) then
cycle
endif
COUNTE=COUNTE+1
if(allah.eq.1) then
magcon=magcon+1
write(55,66)
write(55,*) counte ,"possibility is tried"
write(55,*)"**************************************"
write(55,*)"**************************************"
write(55,*)"**************************************"
write(55,*)"--------------------------------------"
write(55,*)GG(1,1),GG(1,2),GG(1,3)
write(55,*)GG(2,1),GG(2,2),GG(2,3)
write(55,*)GG(3,1),GG(3,2),GG(3,3)
write(55,*)"--------------------------------------"
write(55,*)"**************************************"
write(55,*)"**************************************"
write(55,*)"**************************************"
write(55,66)
66 format(//)
else
print *, counte ,"possibility is unvalid"
end if
enddo loop9
enddo loop8
enddo loop7
enddo loop6
enddo loop5
enddo loop4
enddo loop3
enddo loop2
enddo loop1
print *, "finally done!"
print *, magcon,"magic square is found"
stop
end
subroutine magiccontrol(magic,logic)
integer logic,z
integer magic(3,3),sumrow(3),sumcol(3),sumdia(2)
these are row,column and diagonal sum finder
do z=1,3
sumrow(z)=0
sumcol(z)=0
sumdia(z)=0
end do
do 31 k=1,3
do 31 l=1,3
sumrow(k)=sumrow(k)+(magic(k,l))
31 continue
do 52 m=1,3
do 52 n=1,3
sumcol(m)=sumcol(m)+(magic(n,m))
52 continue
do 69 i=1,3
sumdia(1)=sumdia(1)+magic(i,i)
sumdia(2)=sumdia(2)+magic((4-i),i)
69 continue
loop1:do y=1,3
loop2:do f=1,3
loop3:do x=1,2
if(sumrow(y).eq.15) then
if(sumcol(f).eq.15)then
if(sumdia(x).eq.15)then
logic=1
else
logic=0
exit loop1
end if
else
logic=0
exit loop1
end if
else
logic=0
exit loop1
end if
end do loop3
end do loop2
end do loop1
15 is magic constant. loops are for evaluate whether a aquare is magic or not.
end
subroutine elementcontrol(elecon,logic2)
integer elecon(3,3),a1,a2,a3,a4,a5,a6,coun(9)
do a4=1,9
coun(a4)=0
end do
logic2=0
do a1=1,9
do a2=1,3
do a3=1,3
if(a1.eq.elecon(a2,a3))then
coun(a1)=coun(a1)+1
end if
end do
end do
end do
do a5=1,9
do a6=1,9
if(a5.ne.a6) then
if(coun(a5).eq.coun(a6)) then
logic2=1
else
logic2=0
exit
end if
else
cycle
end if
end do
end do
there loops are to evaluate whether every element is different from each other or not.
end
Now the problem is that if I will be inclined to increase number of rows and columns of magic square, I have to rewrite element specifier loops. But I'm not willing to that. So I want to declare a variable,read it , and be able to make program create do loops as read.
I wish I was crystal clear about what I want to know.
The test could look something like this:
LOGICAL FUNCTION IsMagical(dim_o_square, SquareData)
IMPLICIT NONE
INTEGER , INTENT(IN ) :: Dim_o_Square
REAL, DIMENSION(Dim_o_Square, Dim_o_Square), INTENT(IN ) :: SquareData
REAL, DIMENSION(Dim_o_Square) :: Row_Sum, Col_Sum
REAL :: Diag_Sum
IsMagical = .FALSE.
INTEGER :: I
IF(Dim_o_Square < 2) THEN
WRITE(*,*) '[SubMagic?:line10] DIMENSION of square is hosed'
RETURN
ENDIF
! Fill the data to determine PFM'ness
DIAG = 0
DO I = 1, Dim_o_Square
COL_Sum(I) = SUM(SquareData(:,I))
ROW_Sum(I) = SUM(SquareData(I,:))
DIAG_Sum = Diag + SquareData(I,I)
ENDDO
! Test for PFM'ness
DO I = 2, Dim_o_Square
IF( COL(I) /= Diag .OR. ROW(I) /= Diag ) THEN
RETURN
ENDIF
ENDDO
!Must be magical at this point...
IsMagical = .TRUE.
WRITE(*,*) '[SubMagic?:line40] Magical and sum value (Row/Col/Diag)=', DIAG_Sum
RETURN
END FUNCTION IsMagical
Perhaps there is some carry over in concepts for producing the square?
I need to read from a txt file into three arrays in order to calculate distances between coordinates. I have looked through other answers and pieced together the script bellow. The columns of the input file need to be come my x, y and z arrays respectively. There are 64 rows and 16 decimal places for each entry. Pointers would be greatly appreciated.
the data format:
0.8607595188703266 0.9252035918116585 0.4094258340665792
0.5246038490998378 0.9804633529144733 0.5325820695466118
0.6955271184611949 0.3304908806613460 0.7154502550542654
and my script so far:
PROGRAM readtest
use, intrinsic :: iso_fortran_env
implicit none
integer, parameter :: ArrayLen = 64
real(real64), DIMENSION(ArrayLen) :: x
real(real64), DIMENSION(ArrayLen) :: y
real(real64), DIMENSION(ArrayLen) :: z
integer :: i, ReadCode, num
OPEN(1, FILE='contcar.txt', STATUS='old', ACTION='read')
OPEN(2, FILE='xyz.txt', STATUS='replace', ACTION='write')
num = 0
ReadLoop: do i=1, ArrayLen
read (1, '(A,F18.16)', iostat=ReadCode ) x(i), y(i), z(i)
if ( ReadCode /= 0 ) then
if ( ReadCode == iostat_end ) then
exit ReadLoop
else
write ( *, '( / "Error on read: ", I0 )' ) ReadCode
stop
end if
end if
num = num + 1
end do ReadLoop
WRITE(3, 100) x, y, z
100 format (A,F18.16)
END PROGRAM readtest
The xyz.txt is appearing blank and I am not getting any errors at this stage, what is wrong here that is stopping the array filling and writing to the file?
Sorry, if this is too much of mess to approach, any help would be appreciated.
Thanks
You have two problems with you approach:
Your format specifications are wrong
Your write won't do what you want
First off, the format A,F18.16 reads two items, a character and a floating point number. What you want is to read 3 floating point numbers. With the file provided, there are two spaces before each number so you could use
read (1, '(3(2X,F18.16))', iostat=ReadCode ) x(i), y(i), z(i)
but this is not very flexible if your input format changes and it is easier to just do list-directed input:
read (1, *, iostat=ReadCode ) x(i), y(i), z(i)
which will do what you want and is not sensitive to the exact positioning of the numbers within the file and how many intervening spaces exist.
This will load your data into the arrays. Now for output you want the same thing. You want to duplicate the output so we can use the first format about to stipulate that output (3(2X,F18.16)). This will output 3 numbers per line with 2 spaces before each number. The next problem is that you are attempting
WRITE(3, 100) x, y, z
which will transpose your array. It will write all of the x, then all of the y and lastly all of the z. If you want the same output, put it in a loop. Putting the above together, use:
do i=1, ArrayLen
WRITE(2, 100) x(i), y(i), z(i)
end do
100 format (3(2X,F18.16))
As a note, don't use single digit unit numbers, particularly the first few which conflict with system defined standard input/output/error units on most compilers.
I'm a rookie in programming in Fortran90. I used NR method for a system of non-linear equations found in Numerical Recipes and put together a code that does not generate any errors when I compile with GFortran. Problem is, it does not generate any value for output either.
Could it be because my initial guess root value far off from actual root or have I made an error in this code?
Any help/advice on this matter will be highly appreciated.
program main
implicit real*8(a-h,o-z)
parameter(n=4)
logical check
real*8 x(n),fvec(n),fjac(n)
open(20,file="output1.txt",status="unknown")
do i=1,n
x(i)= 4.
enddo
call mnewt(ntrial,x,n,tolx,tolf)
call usrfun(x,n,fvec,fjac)
do i=1,n
write(20,*) 'x(',i,')=',x(i),fvec(i)
enddo
end
subroutine mnewt(ntrial,x,n,tolx,tolf)
integer n,ntrial,np
real*8 tolf,tolx,x(n)
parameter (np=15)
!uses lubksb, ludcmp, usrfun
! Given an initial guess x for a root in n dimensions, take ntrial Newton-Raphson steps to
! improve the root. Stop if the root converges in either summed absolute variable increments
! tolx or summed absolute function values tolf.
integer i,k,indx(np)
real*8 d,errf,errx,fjac(np,np),fvec(np),p(np)
do 14 k=1,ntrial
call usrfun(x,n,fvec,fjac)
errf=0.
do 11 i=1,n
errf=errf+abs(fvec(i))
11 continue
if(errf.le.tolf)return
do 12 i=1,n
p(i)=-fvec(i)
12 continue
call ludcmp(fjac,n,np,indx,d)
call lubksb(fjac,n,np,indx,p)
errx=0.
do 13 i=1,n
errx=errx+abs(p(i))
x(i)=x(i)+p(i)
13 continue
if(errx.le.tolx)return
14 continue
return
end
subroutine usrfun(x,n,fvec,fjac)
implicit none
integer n
real*8 x(n),fvec(n),fjac(n,n), hl, ul, br, bl
hl=1.00
ul=1.00
br=0.20
bl=0.00
! Initial guesses
x(1)=0.0
x(2)=1.5
x(3)=0.5
x(4)=0.5
fvec(1)=(x(2))+(2*sqrt((x(1))))-ul-(2*(sqrt(hl)))
fvec(2)=((x(3))*(x(4)))-((x(1))*(x(2)))
fvec(3)=((x(3))*(x(4))*(x(4)))+(0.5*(x(3))*(x(3)))-((x(1))*(x(2))*(x(2)))-(0.5*(x(1))*(x(1)))+(0.5*(br-bl)*x(1)+x(3))
fvec(4)=(x(4))-sqrt((x(3)))
fjac(1,1)=((x(1))**(-0.5))
fjac(1,2)=1
fjac(1,3)=0
fjac(1,4)=0
fjac(2,1)=(-x(2))
fjac(2,2)=(-x(1))
fjac(2,3)=x(4)
fjac(2,4)=x(3)
fjac(3,1)=((x(2))**2)-(x(1))+(0.5)*(br-bl)
fjac(3,2)=-2*((x(1))*(x(2)))
fjac(3,3)=((x(4))*(x(4)))+(x(3))+(0.5)*(br-bl)*(x(3))
fjac(3,4)=2*((x(3))*(x(4)))
fjac(4,1)=0
fjac(4,2)=0
fjac(4,3)=-0.5*((x(3))**(-0.5))
fjac(4,4)=1
end subroutine usrfun
subroutine ludcmp(a,n,np,indx,d) !fjac=a
integer n,np,indx(n),nmax
real*8 d,a(np,np),tiny
parameter (nmax=2500,tiny=1.0e-20)
integer i,imax,j,k
real*8 aamax,dum,sum,vv(nmax)
d=1.
do 12 i=1,n
aamax=0.
do 11 j=1,n
if (abs(a(i,j)).gt.aamax) aamax=abs(a(i,j))
! print*,a(21,j)
11 continue
! print*,i,aamax
! pause
if (aamax.eq.0.) pause 'singular matrix in ludcmp'
vv(i)=1./aamax
12 continue
do 19 j=1,n
do 14 i=1,j-1
sum=a(i,j)
do 13 k=1,i-1
sum=sum-a(i,k)*a(k,j)
13 continue
a(i,j)=sum
14 continue
aamax=0.
do 16 i=j,n
sum=a(i,j)
do 15 k=1,j-1
sum=sum-a(i,k)*a(k,j)
15 continue
a(i,j)=sum
dum=vv(i)*abs(sum)
if (dum.ge.aamax) then
imax=i
aamax=dum
endif
16 continue
if (j.ne.imax)then
do 17 k=1,n
dum=a(imax,k)
a(imax,k)=a(j,k)
a(j,k)=dum
17 continue
d=-d
vv(imax)=vv(j)
endif
indx(j)=imax
if(a(j,j).eq.0.)a(j,j)=tiny
if(j.ne.n)then
dum=1./a(j,j)
do 18 i=j+1,n
a(i,j)=a(i,j)*dum
18 continue
endif
19 continue
return
end
!lubksb
subroutine lubksb(a,n,np,indx,b)
integer n,np,indx(n)
real*8 a(np,np),b(n)
integer i,ii,j,ll
real*8 sum
ii=0
do 12 i=1,n
ll=indx(i)
sum=b(ll)
b(ll)=b(i)
if (ii.ne.0)then
do 11 j=ii,i-1
sum=sum-a(i,j)*b(j)
11 continue
else if (sum.ne.0.) then
ii=i
endif
b(i)=sum
12 continue
do 14 i=n,1,-1
sum=b(i)
do 13 j=i+1,n
sum=sum-a(i,j)*b(j)
13 continue
b(i)=sum/a(i,i)
14 continue
return
end
You provide no values for ntrial, tolx or tolf in your call to mnewt. What values do you want the algorithm to use?
Your initial guess with x(1)=0.0 results in a divide by zero when computing fjac(1,1)=((x(1))**(-0.5)).
Your arrays fjac and a appear to be mis-dimensioned throughout. Surely they should have shape [n,n]?
I made the following changes to your code:
> diff mine.f90 yours.f90
5c5
< real*8 x(n),fvec(n),fjac(n,n)
---
> real*8 x(n),fvec(n),fjac(n)
10c10
< call mnewt(10,x,n,1.d-6,1.d-6)
---
> call mnewt(ntrial,x,n,tolx,tolf)
68c68
< x(1)=0.1
---
> x(1)=0.0
100c100
< real*8 d,a(n,n),tiny
---
> real*8 d,a(np,np),tiny
165c165
< real*8 a(n,n),b(n)
---
> real*8 a(np,np),b(n)
Running my version writes this as output:
x( 1 )= 0.1000000014901161 -0.8675444632541631
x( 2 )= 1.5000000000000000 9.9999997764825821E-02
x( 3 )= 0.5000000000000000 0.5299999967962503
x( 4 )= 0.5000000000000000 -0.2071067811865476
Is that what you expect?
It took me about five minutes to diagnose these issues by compiling using the NAG Fortran compiler with full runtime checking enabled.
I'm doing a fortran code to find the radial distribution function (RDF) with hard spheres in a cell model.
It's not finished yet, and now I have an error. I'm implementing the histogram. This is my code.
implicit double precision (a-h,o-z)
parameter(npart=3000)
dimension x(0:npart),y(0:npart),z(0:npart)
c n=Number of particules
c rcel=Radius of the cell
c rpart=Radius of the particules
pi=3.1415927
write(*,*)'n,rcel,rpart,dr?'
read(*,*)n,rcel,rpart,dr
write(*,*)'nstep,dp'
read(*,*)nstep,dp
rpart2=(2*rpart)
nfatmax=rcel/dr ! Number of bins
vtotal=(4/3)*pi*rcel*rcel*rcel
dentotal=n/vtotal
write(*,*)'Density of particles, volume and bins = '
write(*,*)dentotal,vtotal,nfatmax
x(0)=0
y(0)=0
z(0)=0
write(*,'(a,/)')'Generating start configurations'
counter1=0
counter2=0
counter3=0
k=0
do i=1,n
21 xx=rcel*(ran()-0.5)*2
yy=rcel*(ran()-0.5)*2
zz=rcel*(ran()-0.5)*2
rr=xx**2+yy**2+zz**2
dist=sqrt(rr)
if(dist.gt.(rcel-rpart2))then !Avoid particles outside the cell
counter1=counter1+1
go to 21
end if
if(dist.lt.rpart2)then ! Avoid overlap with central particle
counter2=counter2+1
go to 21
end if
if(i.ge.1)then
do j=1,i-1,1
sep2=(x(i)-x(j))**2+(y(i)-y(j))**2+(z(i)-z(j))**2
sep=sqrt(sep2)
if(sep.lt.rpart2)then
counter3=counter3+1
go to 21
end if
end do
end if
k=k+1
x(k)=xx
y(k)=yy
z(k)=zz
end do
write(*,*)'Starting config'
write(*,'(3f8.3)')(x(i),y(i),z(i),i=1,n)
counterA=counter1+counter2+counter3
write(*,*)'Rejection = '
write(*,*)counterA
c Monte Carlo loop
counter4=0
counter5=0
counter6=0
do i = 1,nfatmax
h(i) = 0 !!!! Error here!!!!!!
end do
nobs = 0
naccept = 0
do i=1,nstep
do j=1,n
nobs = nobs + 1
xil=x(j)+dp*(ran()-0.5)
yil=y(j)+dp*(ran()-0.5)
zil=z(j)+dp*(ran()-0.5)
r2=(xil**2)+(yil**2)+(zil**2)
r=sqrt(r2)
if(r.gt.(rcel-rpart2))then
counter4=counter4+1
go to 444 ! Avoid particles outside the cell
end if
if(r.lt.rpart2)then
counter5=counter5+1
go to 444 ! Avoid overlap with central particle
end if
do ii=1,j-1
dist2=(x(ii)-xil)**2+(y(ii)-yil)**2+(z(ii)-zil)**2
dist=sqrt(dist2)
if(dist.lt.rpart2)then
counter6=counter6+1
go to 444 ! Avoid overlap wit particles
end if
end do
c Accepted configuration
x(j)=xil
y(j)=yil
z(j)=zil
naccept = naccept + 1
c Rejected configuration
444 continue
do jj=1,n
dist2=(x(jj))**2+(y(jj))**2+(z(jj))**2
dist=sqrt(dist2)
k=(dist/dr)+1
h(k) = h(k)+1 !!!!!!!! Error here!!!!!!!!!
end do
enddo
end do
write(*,*)'Final config'
write(*,'(3f8.3)')(x(j),y(j),z(j),j=1,n)
counterB=counter4+counter5+counter6
write(*,*)'Rejection ='
write(*,*)counterB
stop
end
In your code, h is not declared...
From
do i = 1,nfatmax
h(i) = 0
end do
I assume it should be an array of length nfatmax:
dimension h(nfatmax)
As stated in High Performance Mark's comment, you could have found this error by using implicit none...
I see you dimensioning x, y and z but I see no such beastie for h.
Perhaps you might want to create the array before trying to put values into it.