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Restart.F90
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Restart.F90
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subroutine restart_read
use Parameters
implicit none
integer :: Uinp
integer :: i, j, inhc, icolor
real(8) :: pur(3)
open(newunit=Uinp, file=trim(dir_result)//'/restart.dat', status = 'unknown')
read(Uinp,*) Irestep
do j = 1, Nbead
do i = 1, Natom
read(Uinp,*) ur(:,i,j)
end do
end do
do j = 1, Nbead
do i = 1, Natom
read(Uinp,*) pur(:)
vur(:,i,j) = pur(:) / sqrt(fictmass(i,j))
!read(Uinp,*) vur(:,i,j)
end do
end do
do j = 1, Nbead
do i = 1, Natom
read(Uinp,*) fur(:,i,j)
end do
end do
do j = 1, Nbead
do inhc = 1, Nnhc
do i = 1, Natom
read(Uinp,*) rbath(:,i,inhc,j)
enddo
enddo
enddo
do j = 1, Nbead
do inhc = 1, Nnhc
do i = 1, Natom
read(Uinp,*) vrbath(:,i,inhc,j)
enddo
enddo
enddo
do j = 1, Nbead
do inhc = 1, Nnhc
do i = 1, Natom
read(Uinp,*) frbath(:,i,inhc,j)
enddo
enddo
enddo
select case(Ncent)
case(0)
continue
case(1)
do inhc=1,nnhc
read(Uinp,*) rbc11(inhc),vbc11(inhc),fbc11(inhc)
enddo
case(3)
do inhc=1,nnhc
do i=1,natom
read(Uinp,*) rbc31(:,i,inhc)
enddo
enddo
do inhc=1,nnhc
do i=1,natom
read(Uinp,*) vrbc31(:,i,inhc)
enddo
enddo
do inhc=1,nnhc
do i=1,natom
read(Uinp,*) frbc31(:,i,inhc)
enddo
enddo
end select
close(Uinp)
return
end subroutine restart_read
subroutine Restart_Write(istep)
use Parameters
implicit none
integer :: Istep, Uout
integer :: i, j, inhc, icolor
if (istep > 1) call system('cat '//trim(dir_result)//'/restart.dat >'//trim(dir_result)//'/restart1.dat')
open(newunit=Uout, file=trim(dir_result)//'/restart.dat', status = 'unknown')
write(Uout,'(i10)') Istep
do j = 1, Nbead
do i = 1, Natom
write(Uout,*) ur(:,i,j)
end do
end do
do j = 1, Nbead
do i = 1, Natom
write(Uout,*) vur(:,i,j) * sqrt(fictmass(i,j))
!write(Uout,*) vur(:,i,j)
end do
end do
do j = 1, Nbead
do i = 1, Natom
write(Uout,*) fur(:,i,j)
end do
end do
do j = 1, Nbead
do inhc = 1, Nnhc
do i = 1, Natom
write(Uout,*) rbath(:,i,inhc,j)
enddo
enddo
enddo
do j = 1, Nbead
do inhc = 1, Nnhc
do i = 1, Natom
write(Uout,*) vrbath(:,i,inhc,j)
enddo
enddo
enddo
do j = 1, Nbead
do inhc = 1, Nnhc
do i = 1, Natom
write(Uout,*) frbath(:,i,inhc,j)
enddo
enddo
enddo
select case(Ncent)
case(1)
do inhc=1,nnhc
write(Uout,*) rbc11(inhc),vbc11(inhc),fbc11(inhc)
enddo
case(3)
do inhc=1,nnhc
do i=1,natom
write(Uout,*) rbc31(:,i,inhc)
enddo
enddo
do inhc=1,nnhc
do i=1,natom
write(Uout,*) vrbc31(:,i,inhc)
enddo
enddo
do inhc=1,nnhc
do i=1,natom
write(Uout,*) frbc31(:,i,inhc)
enddo
enddo
end select
close(Uout)
return
end subroutine Restart_Write
subroutine restart_read_Classical
use Parameters
implicit none
integer :: Uinp
integer :: i, j, inhc, icolor
open(newunit=Uinp, file=trim(dir_result)//'/restart.dat', status = 'unknown')
read(Uinp,*) Irestep
do i = 1, Natom
read(Uinp,*) ur(:,i,1)
end do
do i = 1, Natom
read(Uinp,*) vur(:,i,1)
end do
do i = 1, Natom
read(Uinp,*) fur(:,i,1)
end do
select case(Ncent)
case(1)
do inhc=1,nnhc
read(Uinp,*) rbc11(inhc),vbc11(inhc),fbc11(inhc)
enddo
case(3)
do inhc=1,nnhc
do i=1,natom
read(Uinp,*) rbc31(:,i,inhc)
enddo
enddo
do inhc=1,nnhc
do i=1,natom
read(Uinp,*) vrbc31(:,i,inhc)
enddo
enddo
do inhc=1,nnhc
do i=1,natom
read(Uinp,*) frbc31(:,i,inhc)
enddo
enddo
end select
close(Uinp)
return
end subroutine restart_read_Classical
subroutine Restart_Write_Classical(istep)
use Parameters
implicit none
integer :: Istep, Uout
integer :: i, j, inhc, icolor
if (istep > 1) call system('cp '//trim(dir_result)//'/restart.dat '//trim(dir_result)//'/restart1.dat')
open(Uout, file=trim(dir_result)//'/restart.dat', status = 'unknown')
write(Uout,'(i10)') IStep
do i = 1, Natom
write(Uout,*) ur(:,i,1)
end do
do i = 1, Natom
write(Uout,*) vur(:,i,1)
end do
do i = 1, Natom
write(Uout,*) fur(:,i,1)
end do
select case(Ncent)
case(1)
do inhc=1,nnhc
write(Uout,*) rbc11(inhc),vbc11(inhc),fbc11(inhc)
enddo
case(3)
do inhc=1,nnhc
do i=1,natom
write(Uout,*) rbc31(:,i,inhc)
enddo
enddo
do inhc=1,nnhc
do i=1,natom
write(Uout,*) vrbc31(:,i,inhc)
enddo
enddo
do inhc=1,nnhc
do i=1,natom
write(Uout,*) frbc31(:,i,inhc)
enddo
enddo
end select
close(Uout)
return
end subroutine Restart_Write_Classical