rudra wrote:
> dear friends,
> here is the full code that is creating the problem!!!
>
> !===========================================
> ! This is the main driver routine
> ! of the reverse monte carlo program
> program rmonte
> !===========================================
>
> implicit none
> integer::i,j
> integer:: seed,tr,rmcs
> integer::ntyp,nap,ntot,it1,it2,atnm
> real(selected_real_kind(8))::rmin,rmax,boxl,dr
> real(selected_real_kind(8))::rr,rdf
> real(selected_real_kind(8)),dimension(100)::x,y,z
> real(selected_real_kind(8)),dimension(100):: gr,rrl
> real(selected_real_kind(8)):: dx,dy,dz,dist,rcut
> character(2)::elmnt
> !
> real::t1,t2
> t1=secnds(t1)
> !
> seed=12345
> BOXL=20
> RCUT=1.5
> DR=5.0
> RMCS=1000
>
> ntot=100
> tr=1
> write(*,*) &
> "===============Creating Initial Configuration=============="
> write(*,&
> '(1x,"Minimum distance between any two particle is",1x,f6.4)'),
> &
> rcut
> !-----------------------------------------------
> ! INITIALISE POSITION
> !-----------------------------------------------
> 10 do i=1,ntot
> x(i)=boxl*(ran(seed)-0.0)
> y(i)=boxl*(ran(seed)-0.0)
> z(i)=boxl*(ran(seed)-0.0)
> call pbc(x,y,z,boxl)
This line can't be what you want. From looking at PBC, the
call is equivalent to
call pbc(x(1),y(1),z(1),boxl)
I'm sure that what you want is
call pbc(x(I),y(I),z(I),boxl)
Dick Hendrickson
> end do
> !- - - - - - - - - - - - - - - - - - - - - - - -
> ! KEEPING MINIMUM DIST. BETWEEN ANY TWO
> ! ATOM GREATER THEN RCUT
> !- - - - - - - - - - - - - - - - - - - - - - - -
> do i=1,ntot-1
> do j=i+1,ntot
> dx=x(i)-x(j)
> dy=y(i)-y(j)
> dz=z(i)-z(j)
>
> dist=dsqrt(dx*dx+dy*dy+dz*dz)
> tr=tr+1
> ! write(*,*) tr
> if (dist<rcut)go to 10
> end do
> end do
> write(*,'(1x,"Success after",1x,i0,1x,"try")')tr
> call mindist(x,y,z)
> write(*,*) &
> "==========================================================="
> write(*,*) ""
>
> !-----------------------------------------------
> ! INITIAL CONFIGURATION DONE
> !-----------------------------------------------
> t2=secnds(t1)
> write(*,'("Elapsed Time =",1x,f10.4)'), t2
> end
>
> !===========================================
> ! Subroutine to apply periodic
> ! boundary value
> !===========================================
> subroutine pbc(xx,yy,zz,boxl)
> implicit none
> real(selected_real_kind(4))::xx,yy,zz,boxl
>
> if(xx.gt. boxl)xx=xx-boxl
> if(xx.lt.-boxl)xx=xx+boxl
> if(yy.gt. boxl)yy=yy-boxl
> if(yy.lt.-boxl)yy=yy+boxl
> if(zz.gt. boxl)zz=zz-boxl
> if(zz.lt.-boxl)zz=zz+boxl
> return
> end
>
> !==============================================
> ! Subroutine to calculate minimum
> ! distance between two atom
> subroutine mindist(x,y,z)
> !==============================================
> implicit none
> integer::i,j,p1,p2
> real(selected_real_kind(8)),dimension(100):: x,y,z
> real(selected_real_kind(8)):: dist,dx,dy,dz,dmini,dmin
> write(*, &
> '(" Calculating minimum distance between atoms....",$)')
>
> dx=x(1)-x(2)
> dy=y(1)-y(2)
> dz=z(1)-z(2)
> dmini=dsqrt(dx*dx+dy*dy+dz*dz)
> do i=1,99
> do j=i+1,100
> dx=x(i)-x(j)
> dy=y(i)-y(j)
> dz=z(i)-z(j)
> dmin=dsqrt(dx*dx+dy*dy+dz*dz)
> if (dmini>dmin)then
> dmini=dmin
> p1=i
> p2=j
> end if
> end do
> end do
> write(*,*) "DONE"
> write &
> (*,'(1x,"Shortest distance between to atom is",2x,f8.6)')dmini
> write(*,'(1x,"between particle pair",1x,i0," - ",i0)') p1,p2
> return
> end
> while running with ifort, its prompting:
>
> $ ./a.out
> ===============Creating Initial Configuration==============
> Minimum distance between any two particle is 1.5000
> Success after 1680724 try
> Calculating minimum distance between atoms.... DONE
> Shortest distance between to atom is 1.626997
> between particle pair 40 - 92
> ===========================================================
>
> Elapsed Time = 0.0623
>
> but while running with gfortran, its never success...why?
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