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| !****************************************************************************
!
! =================MD for the Lennard-jones particules=======================
!
! -------------------------Input Parametre as follows------------------------
!
!
! n Number of particles (must bet a multiple of 4)
! x,y,z The positions
! vx,vy,vz Velocities
! T Reduced Temperature
! rho Densite
! cut Cutoff of the potential in sigma units
! dt Basic time step
! npasos Number of integration steps
! aL Side length of the cubical Boxe in sigma units
! dum Is the seed
! ngr Is the size of the histogram
! hgr Is the width of bin
!
!
!****************************************************************************
implicit real*8(a-h,o-z)
parameter (n=256)
dimension x(n),y(n),z(n)
dimension vx(n),vy(n),vz(n)
dimension fx(n),fy(n),fz(n)
dimension hist(1000),gdr(1000)
real*4 r
common // hgr,cutr2,ngr
!****************************************************************************
!
!==================Definition of the simulation parametrs====================
!
!****************************************************************************
rho = 0.83134
T = 0.722
npasos = 2000
aL = 6.76284
cut = 2.5
pi=4d0*datan(1d0)
!
call init(n,x,y,z,aL,aL2)
!****************************************************************************
aL2 = aL/2d0
aL4 = aL/4d0
! cut2 = (2.5)**2
! cutr2= (aL/2)**2
ngr = 1000
hgr = aL2/ngr
! dt = 0.01d0
!
!
do i=1,1000
hist(i)=0
end do
!
! call grr (ngr,x,y,z,aL,aL,aL,aL2,aL2,aL2)
!****************************************************************************
! ............................Histogram......................................
!****************************************************************************
data hr/0.05d0/
do i=1,n-1
do j=i+1,n
xx=x(i)-x(j)
yy=y(i)-y(j)
zz=z(i)-z(j)
call mic (xx,yy,zz,xlx,yly,zlz,xll,yll,zll)
r=xx*xx+yy*yy+zz*zz
rr=sqrt(r)
if(rr.lt.xll) then
bin=int(rr/hr) + 1
if(bin.lt.ngr) then
hist(bin)=hist(bin)+2
endif
endif
enddo
enddo
!****************************************************************************
!normalise radial distribution function
!****************************************************************************
const=4.0*pi*rho/3.0
do bin=1,ngr
rg=(bin-1)*hgr+hgr/2d0
dvol=const*((rg+hgr)**3-(rg)**3)
gdr(bin)=real(hist(bin))/real(npasos)/real(n)/dvol
write(*,*)'distance=', rg
write(*,*)'radial distribution function=',gdr(bin)
! write(*,*) 'histogram=',hist(bin)
end do
!****************************************************************************
! open files
!****************************************************************************
! OPEN (1,file = 'r.dat',form='unformatted')
! OPEN (2,file = 'r,gdr.dat',form='unformatted')
! OPEN (3,file = 'temp.dat',form='unformatted')
! OPEN (4,file = 'u.dat',form='unformatted')
! OPEN (8,FILE = 'ap.DAT',form='unformatted')
! write(2,*) r,gdr
! OPEN (10,FILE = 'donnees.DAT')
end
!****************************************************************************
!
!///////////////////////////////THE SUBROUTINES//////////////////////////////
!
!****************************************************************************
!
subroutine init(lmn,x,y,z,aL,aL4)
!****************************************************************************
!
! ========================Generation of fcc lattice =========================
!
!****************************************************************************
implicit real*8 (a-h,o-z)
parameter (num=256)
dimension x(num),y(num),z(num)
m=0
do lg=0,1
do i=0,3
do j=0,3
do k=0,3
m=m+1
x(m) = i*aL4+lg*aL4*0.5d0
y(m) = j*aL4+lg*aL4*0.5d0
z(m) = k*aL4
end do
end do
end do
end do
do lg=1,2
do i=0,3
do j=0,3
do k=0,3
m=m+1
x(m) = i*aL4+(2-lg)*aL4*0.5d0
y(m) = j*aL4+(lg-1)*aL4*0.5d0
z(m) = k*aL4+aL4*0.5d0
end do
end do
enddo
end do
end
subroutine mic (xx,yy,zz,alx,aly,alz,alx2,aly2,alz2)
!****************************************************************************
!
! =========================Minimum image convention =========================
!
!****************************************************************************
implicit real*8 (a-h,o-z)
if(abs(dble(xx)).ge.alx2)then
if(dble(xx).lt.alx2)then
xx=xx+alx
else
xx=xx-alx
endif
endif
if(abs(dble(yy)).ge.aly2)then
if(dble(yy).lt.aly2)then
yy=yy+aly
else
yy=yy-aly
endif
endif
if(dabs(dble(zz)).ge.alz2)then
if(dble(zz).lt.alz2)then
zz=zz+alz
else
zz=zz-alz
endif
endif
end |
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