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kmc.f
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kmc.f
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Program main
c-------------------------------------------------------------
c ____ _ ____ __ __ ____ -
c / ___|_ __ __ _ _ __ | |__ | _ \| \/ |/ ___| -
c | | _| '__/ _` | '_ \| '_ \| | | | |\/| | | -
c | |_| | | | (_| | |_) | | | | |_| | | | | |___ -
c \____|_| \__,_| .__/|_| |_|____/|_| |_|\____| -
c -
c Kinetic Monte Carlo code for simulating point defect -
c dynamics and aggregation in graphite/graphene -
c -
c Rates are determined from explicit ab-initio derived -
c activation barriers, supplied in the files ens.dat -
c and iens.dat -
c -
c Version 1.3.0 -
c -
c T. Trevethan 2015 -
c-------------------------------------------------------------
c the system:
c C atom - 1
c vacancy - 2
c interlayer bond up - 5
c interlayer bond down - 6
c split interstitial - 9
c
c the latice system is represented as a 3 dimensional integer
c grid with i,j,k axes
integer*1 system(800,800,199),atm,atm2,atm3,atm4
c the system dimensions in array units
c one orthorhomic unit cell is 4x6 array units
integer ixd,iyd,izd
c periodic boundary conditions - in x,y and z
logical per_x,per_y,per_z
c share globally to be available to the periodic functions
COMMON ixd,iyd,izd,per_x,per_y,per_z
c spiro and grafted interstitials are represented as an
c interweiving grid
c
c alpha site: 8
c spiro interstitial: 1-6
c lower grafted interstitial: 11-16
c upper grafted interstitial: 21-26
integer*1 isystem(800,800,199)
c list of active sites
c sites(nsite,1-3) - i,j,k indices of the site
c sites(nsite,4) - dangling bond direction (1-6)
c sites(nsite,5) - dangling bond saturation (0 - no, 1 - yes)
c
c interstitials:
c isites(insites,1-3) - i,j,k indices of the site
c isites(insites,4) - interstitial type: spiro 1-6
c lower grafted 11-16
c upper grafted 21-26
c
c split:
c ssites(snsites,1-3) - i,j,k indices of the site
c ssites(insites,4) - up or down site (1 up, 0 down)
integer sites(9999,5),isites(9999,4),ssites(9999,5),senpos(9999)
integer nsites,insites,snsites,enpos(9999),ienpos(9999)
c transition energies at each active vacancy site
c
c energies(nsite,1) - barrier to move forward
c energies(nsite,2) - barrier to move towards upper layer
c energies(nsite,3) - barrier to move towards lower layer
c energies(nsite,4) - barrier to move to upper layer
c energies(nsite,5) - barrier to move to lower layer
c un-crossable barrier denoted as 9 (eV)
c total energy change associated with each transition
real*8 energies(9999,5),menergies(9999,5)
c transition energies at each active interstitial site
c
c ienergies(nsite,1) - barrier to rotate clockwise
c ienergies(nsite,2) - barrier to rotate counter-clockwise
c ienergies(nsite,3) - barrier to move to nearest neighbour alpha site
c if spiro:
c ienergies(nsite,4) - barrier to move to up grafted
c ienergies(nsite,5) - barrier to move to down grafted
c ienergies(nsite,6) - barrier to close intimate frenkel pair
c if grafted:
c ienergies(nsite,4) - barrier to move to spiro
c ienergies(nsite,5) - barrier to move to local (alpha) split
c ienergies(nsite,6) - barrier to move to non-local (beta) split
c total energy change associated with each transition
real*8 ienergies(9999,6),imenergies(9999,6)
c transition energies at each active split interstitial site
c
c senergies(nsite,1) - barrier to move up | or /
c senergies(nsite,2) - barrier to move up \ or |
c senergies(nsite,3) - barrier to move up / or \
c senergies(nsite,4) - barrier to move down | or /
c senergies(nsite,5) - barrier to move down \ or |
c senergies(nsite,6) - barrier to move down / or \
real*8 senergies(9999,6),smenergies(9999,6)
c the chosen pathway
c move(1-3) - i,j,k indices of the site
c move(4) - the movement direction:
c
c 1-6 : lattice atom and direction to neighbouring site
c 7: lattice atom move towards upper layer
c 8: lattice atom move towards lower layer
c 9: lattice atom move to upper layer
c 10: lattice atom move to lower layer
c 11: split interstitial to move up | or /
c 12: split interstitial to move up \ or |
c 13: split interstitial to move up / or \
c 14: split interstitial to move down | or /
c 15: split interstitial to move down \ or |
c 16: split interstitial to move down / or \
c
c 21: interstitial to move clockwise
c 22: interstitial to move anti-clockwise
c 23: interstitial to move to neighbouring alpha
c 24: grafted to move to spiro
c sprio to move up grafted
c 25: grafted to move to local alpha split
c spiro to move down grafted
c 26: grafted to move to non-local beta split
c spiro to close intimate pair
integer move(4)
c real simulation time - t
c running total of system energy - en
real*8 t,en,pfact,temp,tm_int,stopt,en_pos,avac_int,aint_int
logical emin,do_sites,do_ens,ixyz,ipvacs,do_tm,do_stop
logical add_vacs,add_ints,iprecomb,iplink,prnt_loss,prnt_recom
logical recom_evnt,loss_evnt,loop_atoms,healed_recomb
c tables of structures and energies
integer*2 smat(21,30)
integer*2 stab(21,30,12,499),istab(21,30,12,499)
real*8 etab(12,499),ietab(6,499),mtab(12,499),imtab(6,499)
c loop arrays and variables
integer iloop(9999,4),print_threshold
logical loopl
real*8 ploop(9999)
real*8 r_nucl
real*8 r_init,r_capt,v_capt
integer ix_rc(9999),iy_rc(9999),iz_rc(9999)
integer ix_ls(9999),iy_ls(9999),iz_ls(9999)
c seed for random number generator
idum = -3
c-----initialising the arrays
do i=1,800
do j=1,800
do k=0,4
if(k.ge.1) then
system(i,j,k) = 0
end if
isystem(i,j,k) = 0
end do
end do
end do
do i=1,9999
do j=1,5
energies(i,j) = 0.0
ienergies(i,j) = 0.0
senergies(i,j) = 0.0
sites(i,j) = 0
end do
enpos(i) = 0
ienpos(i) = 0
senpos(i) = 0
senergies(i,6) = 0.0
ienergies(i,6) = 0.0
do j=1,4
isites(i,j) = 0
ssites(i,j) = 0
end do
do j=1,3
iloop(i,j) = 0
end do
ploop(i) = 0.0
end do
t = 0.0
en = 0.0
ntab = 0
intab = 0
n_trj = 1
n_ss = 1
lst_vac = 0
lst_int = 0
itime = 1
ivtime = 1
iitime = 1
icmb = 0
nploop = 0
recom_evnt = .false.
loss_evnt = .false.
write(*,*)'-------------------'
write(*,*)'| GraphDMC |'
write(*,*)'-------------------'
write(*,*)
write(*,*)' T. Trevethan '
write(*,*)' (c) 2013 '
write(*,*)' '
c.....read input file
call readinput(emin,nl,nsteps,temp,pfact,do_sites,do_ens,ntraj,
& nsys,iseed,ixd,iyd,izd,per_x,per_y,per_z,ixyz,ipvacs,
& do_tm,tm_int,do_stop,stopt,add_vacs,add_ints,avac_int,
& aint_int,num_avac,num_aint,iprecomb,iplink,loopl,r_nucl,
& r_init,r_capt,prnt_loss,loop_atoms,v_capt,healed_recomb,
& print_threshold)
idum = iseed
izd = nl
if(per_z .and. mod(nl,2).ne.0) then
write(*,*)'Cannot have odd number of layers and periodic in z'
stop
end if
open(2,FILE='system.xyz')
if(ipvacs) then
open(59,FILE='vacs.xyz')
end if
if(iprecomb) then
open(65,FILE='recomb.dat')
end if
if(prnt_loss) then
open(77,FILE='loss.dat')
end if
if(iplink) then
open(66,FILE='link.xyz')
end if
if(do_sites) then
open(5,FILE='sites.dat')
end if
if(do_ens) then
open(8,FILE='energies.dat')
end if
open(81,FILE='tens.out')
if(loopl) then
open(76,FILE='loops.dat')
end if
c.....reading in the structure database
call readens(etab,stab,ntab,mtab,emin)
call readiens(ietab,istab,intab,imtab,emin)
c.....initialising the system and printing structures
c call makesystem(system,isystem,nat)
c
write(*,*)' ... reading system file'
call readsystem(system,isystem,nl,nat,ixd,iyd)
write(*,'(a15,i10,a6)')' there are ',nat,' atoms'
c call writesystem(system,isystem,nl)
if(ipvacs) then
call initpoints(system,isystem,nat,nl,ixd,iyd,n_vac,n_i,n_s)
call printvacs(system,nl,ixd,iyd,n_vac)
end if
if(ixyz) then
call printsystem(system,isystem,nat,nl,ixd,iyd,per_x,
& per_y,per_z)
else
call initpoints(system,isystem,nat,nl,ixd,iyd,n_vac,n_i,n_s)
call printpoints(system,isystem,nat,nl,ixd,iyd,n_vac,n_i,n_s,
& loop_atoms,iloop,ploop,nploop,per_x,
& per_y,per_z,idum)
end if
if(loopl) then
call printloops(iloop,ploop,nploop,nl,ixd,iyd,per_x,
& per_y,per_z)
end if
nrecom = 0
nloss = 0
if(iprecomb) then
call printrecom(recom_evnt,t,ix_rc,iy_rc,iz_rc,nrecom)
end if
if(prnt_loss) then
call printloss(loss_evnt,t,ix_ls,iy_ls,iz_ls,nloss)
end if
c stop
c write(*,*)r_capt,r_init,r_nucl
c-----start the main KMC loop
do nstep=1,nsteps
c.....calling getsites
c........at the first timestep, do a full scan of the system
if(nstep.eq.1) then
call getsites(system,sites,nsites,nl,ixd,iyd)
call getisites(isystem,isites,insites,nl,ixd,iyd)
call getssties(system,ssites,snsites,nl,ixd,iyd)
c........otherwise call local getsites
else
call getsites_lc(system,sites,nsites,nl,ixd,iyd,move)
call getisites_lc(isystem,isites,insites,nl,ixd,iyd,move)
call getssties_lc(system,ssites,snsites,nl,ixd,iyd,move)
end if
if(do_sites) then
call write_sites(nsites,sites,insites,isites,snsites,
& ssites,nstep)
end if
c--------doing loop coalescence
if(loopl) then
call loop_coalescence(iloop,ploop,nploop,r_nucl,r_init,ixd,
& iyd,per_x,per_y,per_z,system,isystem,isites,insites,
& ssites,snsites,r_capt,idum,en)
call sortsites(isites,insites,ssites,snsites)
call vacancy_loop(iloop,ploop,nploop,r_nucl,r_init,ixd,
& iyd,per_x,per_y,per_z,system,isystem,isites,insites,
& ssites,snsites,r_capt,idum,en,sites,nsites,v_capt)
call sortnsites(sites,nsites)
end if
if((nsites+insites+snsites).eq.0) then
if(loopl) then
call printloops(iloop,ploop,nploop,nl,ixd,iyd,per_x,
& per_y,per_z)
end if
write(*,*)'done: no defects'
stop
end if
c-------labeling healed vacancy lines to direct recombination to ends
if(healed_recomb) then
call label_healed(system,sites,nsites)
end if
c.....getting the energies
call getens(system,isystem,sites,nsites,energies,etab,stab,
& ntab,nstep,menergies,mtab,emin,enpos)
call getiens(system,isystem,isites,insites,ienergies,ietab,
& istab,intab,imenergies,imtab,emin,nstep,ienpos)
call getsens(system,isystem,ssites,snsites,senergies,
& ietab,istab,intab,smenergies,imtab,emin,senpos)
if(do_ens) then
call write_energies(nsites,energies,insites,ienergies,
& snsites,senergies,nstep)
end if
if(healed_recomb) then
call unlabel_healed(system,sites,nsites)
end if
c........check for crossable barriers
do ie=1,nsites
do je=1,5
if(energies(ie,je).lt.8.9) go to 195
end do
end do
do ie=1,insites
do je=1,6
if(ienergies(ie,je).lt.8.9) go to 195
end do
end do
do ie=1,snsites
do je=1,6
if(senergies(ie,je).lt.8.9) go to 195
end do
end do
write(*,*)' - no accessible transitions: ground state -'
stop
195 continue
c.....KMC step
call kmc(sites,nsites,energies,isites,insites,
& ienergies,ssites,snsites,senergies,move,idum,t,nstep,
& temp,pfact,en,menergies,imenergies,smenergies,
& enpos,ienpos,senpos,n_pos,en_pos)
write(*,'(i8,5(a,i3),a,f4.2,a,f18.10,a,f12.2)')nstep,' x ',
& move(1),
& ' y ',move(2),' z ',move(3),' d ', move(4),' p ',n_pos,
& ' b ',en_pos,
& ' t ',t,' e ',en
c-----move atoms/vacancies
if(move(4).le.10) then
call maketrans(system,move)
recom_evnt = .false.
else if(move(4).ge.11 .and. move(4).le.16) then
call strans(system,isystem,move)
recom_evnt = .false.
else if(move(4).ge.21 .and. move(4).le.26) then
recom_evnt = .false.
if(move(4).eq.26 .and. isystem(move(1),move(2),move(3)).ge.1
& .and. isystem(move(1),move(2),move(3)).le.6) then
icmb = icmb + 1
recom_evnt = .true.
nrecom = nrecom + 1
ix_rc(nrecom) = move(1)
iy_rc(nrecom) = move(2)
iz_rc(nrecom) = move(3)
end if
call itrans(system,isystem,move)
else
write(*,*)'Error in move index'
stop
end if
c-----periodic boundary conditions
c.....if periodic then do nothing
c-----if not periodic in the x direction, remove defects
c from the edges of the cell
loss_evnt = .false.
if(.not.per_x) then
do i=1,2
do j=1,iyd
do k=1,izd
if(system(i,j,k).ne.0) then
if(system(i,j,k).ne.1) then
system(i,j,k) = 1
lst_vac = lst_vac + 1
loss_evnt = .true.
nloss = nloss + 1
ix_ls(nloss) = 1
iy_ls(nloss) = j
iz_ls(nloss) = k
if(system(i,j,k).ne.9) then
do nnn=1,nsites
if(sites(nnn,1).eq.i .and.
& sites(nnn,2).eq.j .and.
& sites(nnn,3).eq.k) then
n_pos = nnn
end if
end do
sites(n_pos,1) = -999
else
do nnn=1,snsites
if(ssites(nnn,1).eq.i .and.
& ssites(nnn,2).eq.j .and.
& ssites(nnn,3).eq.k) then
n_pos = nnn
end if
end do
ssites(n_pos,1) = -999
end if
end if
end if
if(isystem(i,j,k).ne.0) then
if(isystem(i,j,k).ne.8) then
isystem(i,j,k) = 8
lst_int = lst_int + 1
loss_evnt = .true.
nloss = nloss + 1
ix_ls(nloss) = 1
iy_ls(nloss) = j
iz_ls(nloss) = k
do nnn=1,insites
if(isites(nnn,1).eq.i .and.
& isites(nnn,2).eq.j .and.
& isites(nnn,3).eq.k) then
n_pos = nnn
end if
end do
isites(n_pos,1) = -999
end if
end if
end do
end do
end do
do i=ixd-1,ixd
do j=1,iyd
do k=1,izd
if(system(i,j,k).ne.0) then
if(system(i,j,k).ne.1) then
system(i,j,k) = 1
lst_vac = lst_vac + 1
loss_evnt = .true.
nloss = nloss + 1
ix_ls(nloss) = ixd
iy_ls(nloss) = j
iz_ls(nloss) = k
if(system(i,j,k).ne.9) then
do nnn=1,nsites
if(sites(nnn,1).eq.i .and.
& sites(nnn,2).eq.j .and.
& sites(nnn,3).eq.k) then
n_pos = nnn
end if
end do
sites(n_pos,1) = -999
else
do nnn=1,snsites
if(ssites(nnn,1).eq.i .and.
& ssites(nnn,2).eq.j .and.
& ssites(nnn,3).eq.k) then
n_pos = nnn
end if
end do
ssites(n_pos,1) = -999
end if
end if
end if
if(isystem(i,j,k).ne.0) then
if(isystem(i,j,k).ne.8) then
isystem(i,j,k) = 8
lst_int = lst_int + 1
loss_evnt = .true.
nloss = nloss + 1
ix_ls(nloss) = ixd
iy_ls(nloss) = j
iz_ls(nloss) = k
do nnn=1,insites
if(isites(nnn,1).eq.i .and.
& isites(nnn,2).eq.j .and.
& isites(nnn,3).eq.k) then
n_pos = nnn
end if
end do
isites(n_pos,1) = -999
end if
end if
end do
end do
end do
end if
c-----if not periodic in the y direction, remove defects
c from the edges of the cell
if(.not.per_y) then
do j=1,2
do i=1,ixd
do k=1,izd
if(system(i,j,k).ne.0) then
if(system(i,j,k).ne.1) then
system(i,j,k) = 1
lst_vac = lst_vac + 1
loss_evnt = .true.
nloss = nloss + 1
ix_ls(nloss) = i
iy_ls(nloss) = 1
iz_ls(nloss) = k
if(system(i,j,k).ne.9) then
do nnn=1,nsites
if(sites(nnn,1).eq.i .and.
& sites(nnn,2).eq.j .and.
& sites(nnn,3).eq.k) then
n_pos = nnn
end if
end do
sites(n_pos,1) = -999
else
do nnn=1,snsites
if(ssites(nnn,1).eq.i .and.
& ssites(nnn,2).eq.j .and.
& ssites(nnn,3).eq.k) then
n_pos = nnn
end if
end do
ssites(n_pos,1) = -999
end if
end if
end if
if(isystem(i,j,k).ne.0) then
if(isystem(i,j,k).ne.8) then
isystem(i,j,k) = 8
lst_int = lst_int + 1
loss_evnt = .true.
nloss = nloss + 1
ix_ls(nloss) = i
iy_ls(nloss) = 1
iz_ls(nloss) = k
do nnn=1,insites
if(isites(nnn,1).eq.i .and.
& isites(nnn,2).eq.j .and.
& isites(nnn,3).eq.k) then
n_pos = nnn
end if
end do
isites(n_pos,1) = -999
end if
end if
end do
end do
end do
do j=iyd-1,iyd
do i=1,ixd
do k=1,izd
if(system(i,j,k).ne.0) then
if(system(i,j,k).ne.1) then
system(i,j,k) = 1
lst_vac = lst_vac + 1
loss_evnt = .true.
nloss = nloss + 1
ix_ls(nloss) = i
iy_ls(nloss) = iyd
iz_ls(nloss) = k
if(system(i,j,k).ne.9) then
do nnn=1,nsites
if(sites(nnn,1).eq.i .and.
& sites(nnn,2).eq.j .and.
& sites(nnn,3).eq.k) then
n_pos = nnn
end if
end do
sites(n_pos,1) = -999
else
do nnn=1,snsites
if(ssites(nnn,1).eq.i .and.
& ssites(nnn,2).eq.j .and.
& ssites(nnn,3).eq.k) then
n_pos = nnn
end if
end do
ssites(n_pos,1) = -999
end if
end if
end if
if(isystem(i,j,k).ne.0) then
if(isystem(i,j,k).ne.8) then
isystem(i,j,k) = 8
lst_int = lst_int + 1
loss_evnt = .true.
nloss = nloss + 1
ix_ls(nloss) = i
iy_ls(nloss) = iyd
iz_ls(nloss) = k
do nnn=1,insites
if(isites(nnn,1).eq.i .and.
& isites(nnn,2).eq.j .and.
& isites(nnn,3).eq.k) then
n_pos = nnn
end if
end do
isites(n_pos,1) = -999
end if
end if
end do
end do
end do
end if
c-----if not periodic in the z direction, remove interstitial defects
c from the top layer
if(.not.per_z) then
do i=1,ixd
do j=1,iyd
if(isystem(i,j,izd).ne.0) then
if(isystem(i,j,izd).ge.1 .and. isystem(i,j,izd).le.6) then
isystem(i,j,izd) = 8
lst_int = lst_int + 1
loss_evnt = .true.
nloss = nloss + 1
ix_ls(nloss) = i
iy_ls(nloss) = j
iz_ls(nloss) = izd
do nnn=1,insites
if(isites(nnn,1).eq.i .and.
& isites(nnn,2).eq.j .and.
& isites(nnn,3).eq.k) then
n_pos = nnn
end if
end do
isites(n_pos,1) = -999
end if
end if
end do
end do
end if
call sortsites(isites,insites,ssites,snsites)
call sortnsites(sites,nsites)
c.....printing structures
if(do_tm) then
if(t.gt.(itime*tm_int)) then
if(ixyz) then
call printsystem(system,isystem,nat,nl,ixd,iyd,per_x,
& per_y,per_z)
if(loopl) then
call printloops(iloop,ploop,nploop,nl,ixd,iyd,per_x,
& per_y,per_z)
end if
if(iprecomb) then
call printrecom(recom_evnt,t,ix_rc,iy_rc,iz_rc,nrecom)
nrecom = 0
end if
if(prnt_loss) then
call printloss(loss_evnt,t,ix_ls,iy_ls,iz_ls,nloss)
nloss = 0
end if
if(ipvacs) then
call printvacs(system,nl,ixd,iyd,n_vac)
end if
if(iplink) then
call printlinks(system,nl,ixd,iyd)
end if
else
call printpoints(system,isystem,nat,nl,ixd,iyd,n_vac,
& n_i,n_s,
& loop_atoms,iloop,ploop,nploop,per_x,
& per_y,per_z,idum)
if(loopl) then
call printloops(iloop,ploop,nploop,nl,ixd,iyd,per_x,
& per_y,per_z)
end if
if(iprecomb) then
call printrecom(recom_evnt,t,ix_rc,iy_rc,iz_rc,nrecom)
nrecom = 0
end if
if(prnt_loss) then
call printloss(loss_evnt,t,ix_ls,iy_ls,iz_ls,nloss)
nloss = 0
end if
if(iplink) then
call printlinks(system,nl,ixd,iyd)
end if
end if
979 itime = itime + 1
if((t-((itime-1)*tm_int)).gt.tm_int) then
if(ixyz) then
call printsystem(system,isystem,nat,nl,ixd,iyd,per_x,
& per_y,per_z)
if(loopl) then
call printloops(iloop,ploop,nploop,nl,ixd,iyd,per_x,
& per_y,per_z)
end if
if(iprecomb) then
call printrecom(recom_evnt,t,ix_rc,iy_rc,iz_rc,nrecom)
nrecom = 0
end if
if(prnt_loss) then
call printloss(loss_evnt,t,ix_ls,iy_ls,iz_ls,nloss)
nloss = 0
end if
if(ipvacs) then
call printvacs(system,nl,ixd,iyd,n_vac)
end if
if(iplink) then
call printlinks(system,nl,ixd,iyd)
end if
else
call printpoints(system,isystem,nat,nl,ixd,iyd,n_vac,
& n_i,n_s,
& loop_atoms,iloop,ploop,nploop,per_x,
& per_y,per_z,idum)
if(loopl) then
call printloops(iloop,ploop,nploop,nl,ixd,iyd,per_x,
& per_y,per_z)
end if
if(iprecomb) then
call printrecom(recom_evnt,t,ix_rc,iy_rc,iz_rc,nrecom)
nrecom = 0
end if
if(prnt_loss) then
call printloss(loss_evnt,t,ix_ls,iy_ls,iz_ls,nloss)
nloss = 0
end if
if(iplink) then
call printlinks(system,nl,ixd,iyd)
end if
end if
go to 979
else
go to 989
end if
end if
else
if(nstep.eq.(ntraj*n_trj)) then
if(ixyz .and. nstep.ge.print_threshold) then
call printsystem(system,isystem,nat,nl,ixd,iyd,per_x,
& per_y,per_z)
if(loopl) then
call printloops(iloop,ploop,nploop,nl,ixd,iyd,per_x,
& per_y,per_z)
end if
if(iprecomb) then
call printrecom(recom_evnt,t,ix_rc,iy_rc,iz_rc,nrecom)
nrecom = 0
end if
if(prnt_loss) then
call printloss(loss_evnt,t,ix_ls,iy_ls,iz_ls,nloss)
nloss = 0
end if
if(ipvacs) then
call printvacs(system,nl,ixd,iyd,n_vac)
end if
if(iplink) then
call printlinks(system,nl,ixd,iyd)
end if
else if(nstep.ge.print_threshold) then
call printpoints(system,isystem,nat,nl,ixd,iyd,n_vac,
& n_i,n_s,
& loop_atoms,iloop,ploop,nploop,per_x,
& per_y,per_z,idum)
if(loopl) then
call printloops(iloop,ploop,nploop,nl,ixd,iyd,per_x,
& per_y,per_z)
end if
if(iprecomb) then
call printrecom(recom_evnt,t,ix_rc,iy_rc,iz_rc,nrecom)
nrecom = 0
end if
if(prnt_loss) then
call printloss(loss_evnt,t,ix_ls,iy_ls,iz_ls,nloss)
nloss = 0
end if
if(iplink) then
call printlinks(system,nl,ixd,iyd)
end if
end if
n_trj=n_trj + 1
end if
end if
if(nstep.eq.(nsys*n_ss)) then
if(nstep.ge.print_threshold) then
call writesystem(system,isystem,nl,ixd,iyd)
end if
n_ss=n_ss + 1
end if
c.....adding vacancies
if(add_vacs) then
if(t.gt.(ivtime*avac_int)) then
call add_vacancies(system,nl,ixd,iyd,num_avac,idum,
& sites,nsites)
ivtime = ivtime + 1
end if
end if
c.....adding interstitials
if(add_ints) then
if(t.gt.(iitime*aint_int)) then
call add_interstitials(isystem,system,nl,ixd,iyd,
& num_aint,idum,isites,insites)
iitime = iitime + 1
end if
end if
c--------writing time, energy and lost atoms to file
989 write(81,'(f30.16,x,f12.2,3(x,i4))')t,en,lst_vac,lst_int,icmb
c--------stoping if stop time reached
if(do_stop) then
if(t.gt.stopt) then
write(*,*)'time limit reached'
stop
end if
end if
end do
end
integer function md(i)
c-----------------------------------
c y laterial periodic function -
c-----------------------------------
integer ixd,iyd,izd
logical per_x,per_y,per_z
COMMON ixd,iyd,izd,per_x,per_y,per_z
if(i.gt.iyd) then
j = i - iyd
else if(i.lt.1) then
j = i + iyd
else
j = i
end if
md = j
return
end
integer function mb(i)
c-----------------------------------
c x laterial periodic function -
c-----------------------------------
integer ixd,iyd,izd
logical per_x,per_y,per_z
COMMON ixd,iyd,izd,per_x,per_y,per_z
if(i.gt.ixd) then
j = i - ixd
else if(i.lt.1) then
j = i + ixd
else
j = i
end if
md = j
return
end
integer function ml(i1)
c------------------------------------
c c axis periodic function -
c------------------------------------
integer ixd,iyd,izd
logical per_x,per_y,per_z
COMMON ixd,iyd,izd,per_x,per_y,per_z
if(i1.gt.izd) then
i2 = i1 - izd
else if(i1.lt.1) then
i2 = i1 + izd
else
i2 = i1
end if
md = i2
return
end
subroutine kmc(sites,nsites,energies,isites,insites,
& ienergies,ssites,snsites,senergies,move,idum,t,nstep,