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mesh.SL.mods.f90
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mesh.SL.mods.f90
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!*==mp01.spg processed by SPAG 6.70Rc at 14:19 on 25 Oct 2015
! Remove 3 layers of atoms around crack faces, for
!
! Define detection band rings around crack tip
! mesh generator for atomically sharp crack tip
! 1 2 3 4 5 6 7
!23456789012345678901234567890123456789012345678901234567890123456789012
! build a blunt *center, crack
SUBROUTINE MP01(Id,X,Ix,F,B,Itx, lmp)
USE MOD_GRAIN
USE MOD_GLOBAL
USE MOD_FILE
USE MOD_BOUNDARY
USE MOD_CRACK
USE MOD_MATERIAL
USE MOD_DD_SLIP
use MOD_DISL_PARAMETERS
use lammps
IMPLICIT NONE
!*--MP0118
! Input variables
type(c_ptr) :: lmp
INTEGER Id , Ix , Itx(3,*)
DOUBLE PRECISION X , F , B
DIMENSION Id(NDF,1) , X(NXDm,1) , Ix(NEN1,1) , F(NDF,1) , B(NDF,1)
! common declarations
COMMON /DEBUGGER/ DEBug
LOGICAL DEBug
DOUBLE PRECISION tol
! local variables
LOGICAL n1 , n2 , n3 , m1 , m2 , m3 , usedetectionband
DOUBLE PRECISION , POINTER :: nodeangle(:)
INTEGER nxregions , nyregions , icell , ndxdy , numnodes , numx ,&
& numy , ispace , ixrem , iyrem , igrain , coincidentnodes ,&
& nodestart , inode , nsort , np1 , numnp0 , countlast , i ,&
& j , k , node1 , node2 , node3
INTEGER nr1 , nr2 , nr3 , nr4
DOUBLE PRECISION xmax(0:20) , ymax(0:20) , nodesite(3) , dx , dy ,&
& dxdy , xxmin , xxmax , yymin , yymax ,&
& yyminorig , delx , dely , xx , yy , mindb ,&
& rcutmesh , DIST2 , large
DATA tol/1.D-6/
LOGICAL placenode , top , bot , left , right , mirror
TYPE REGION
DOUBLE PRECISION XMIN , xmax , YMIN , ymax
END TYPE REGION
TYPE (REGION) atomregion , detectionband , innerregion , mirroratomregion , simulationcell
LOGICAL INSIDEREGION , inside
INTEGER temp_slip , ii , jj , islp , iii
DOUBLE PRECISION xslip_start , xslip_end , yslip_start , yslip_end
DOUBLE PRECISION slip_angle(3) , xxx1 , yyy1 , dxslip , dyslip
DOUBLE PRECISION xslp1 , xendslp1 , zbqlu01 , rr1 , lnuc , sn , smax
INTEGER*4 timearray(3)
!! VBS added this to read in tolerances
COMMON /ELEMCONV/ NUMelold
INTEGER lcrack , NUMelold , numnpc
!c--JS: Specially for crack asymmetry
INTEGER dwnumx , dwnumy , dwfactorx , dwfactory
INTEGER logic
CHARACTER*80 filename
!c--JS: dwfactor 2 for asym and 1 for sym
dwfactorx = 1
dwfactory = 1
!c
WRITE (*,*)
WRITE (*,*) 'Generating mesh containing an embedded crack'
WRITE (*,*)
X0Crack = 0.01
Y0Crack = 0.01
!
xmax(0) = -1.
ymax(0) = -1.
! Read mesh data
READ (input_file_unit, *) nxregions , nyregions
READ (input_file_unit, *) (xmax(i),i=1,nxregions)
READ (input_file_unit, *) (ymax(i),i=1,nyregions)
READ (input_file_unit, *) mindb
READ (input_file_unit, *) rcutmesh
READ (input_file_unit, *) X0Crack , Y0Crack
READ (input_file_unit, *) PAD_width
mirror = .FALSE.
! if(rcutmesh.lt.0.d0) then
! rcutmesh=abs(rcutmesh)
! write (6,*) 'Mirror not allowed'
! stop
! endif
DO k = MIN(nxregions,nyregions) + 1 , MAX(nxregions,nyregions)
IF ( nxregions<nyregions ) THEN
xmax(k) = xmax(nxregions)
ELSE
ymax(k) = ymax(nyregions)
ENDIF
ENDDO
! Extract lattice data
! Normally, the second atom is dx away from the first due to the
! way cell is sorted.
! if there is only 1 atom on the lowest y-plane of cell, then dx is the
! cell width in the x dirn.
dx = GRAins(1)%CELL(1,2)
IF ( GRAins(1)%CELL(2,2)>tol ) dx = GRAins(1)%DCELL(1)
!
DO icell = 1 , GRAins(1)%NCELL
IF ( GRAins(1)%CELL(2,icell)>tol ) THEN
dy = GRAins(1)%CELL(2,icell)
dxdy = GRAins(1)%CELL(1,icell)
EXIT
ENDIF
ENDDO
IF ( dxdy/=0. ) THEN
ndxdy = NINT(dx/dxdy)
ELSE
ndxdy = 1
ENDIF
PRINT * , 'Generating nodes'
! Generate the nodes in each box, the mesh is coarsened with increasing
! distance from the center of the box.
numx = INT(xmax(nxregions)/dx) + 1
numy = INT(ymax(nyregions)/dy) + 1
numnodes = 0
DO i = -numx , numx
xx = i*dx
IF ( ABS(xx)<=xmax(nxregions) ) THEN
!
DO j = -numy , 0
!
yy = j*dy
IF ( ABS(yy)<=ymax(nyregions) ) THEN
!
!! Determine the region in which the node is being placed
DO k = MAX(nxregions,nyregions) - 1 , 1 , -1
!c--JS: Symmetric geometry-Commented if ther is crack
! if ( (abs(xx).gt.XMax(k))
! $ .or.(abs(yy).gt.YMax(k)) ) go to 21
!c--JS: Asymetry due to the presence of crack
IF ( (xx>xmax(k)) .OR. (yy>ymax(k)/dwfactory) ) EXIT
IF ( (xx<-xmax(k)/dwfactorx) .OR. (yy>ymax(k)/dwfactory) ) EXIT
IF ( (xx>xmax(k)) .OR. (yy<-ymax(k)) ) EXIT
IF ( (xx<-xmax(k)/dwfactorx) .OR. (yy<-ymax(k)) ) EXIT
ENDDO
ispace = 2**k
IF ( ispace==0 ) ispace = 1
!! Decide if a node should be placed in this region
ixrem = MOD(ABS(i),ispace)
iyrem = MOD(ABS(j),ispace)
placenode = (ixrem+iyrem)==0
IF ( placenode ) THEN
! Assign the node a position
numnodes = numnodes + 1
X(1,numnodes) = xx + MOD(j,ndxdy)*dxdy
X(2,numnodes) = yy
! Qu modification to remove extra layers of atoms around crack faces
!$$$ if((j.eq.0.and.x(1,numNodes).lt.-0.01*dx).or.
!$$$ & (j.eq.1.and.x(1,numNodes).lt.-0.01*dx) .or.
!$$$ & (j.eq.-1.and.x(1,numNodes).lt.-dx) )then
!$$$c ***************************************************************
!$$$c Add this line for a sharp crack
!$$$c Comment this line and uncomment to the last 3 lines to
!$$$c for blunt crack with 3 layers missing
!$$$c ***************************************************************
!$$$c if(j.eq.0.and.x(1,numNodes).lt.-0.1*dx) then
!$$$ numNodes=numNodes-1
!$$$ endif
! FOR NOW ONLY, assign nodes to the crack faces. Leo mentions
! this is a hack. But this appears legitimate.
! Add back nodes according to desired crack shape
IF ( j==0 .AND. X(1,numnodes)<-0.01*dx ) THEN
numnodes = numnodes + 2
X(1,numnodes-1) = xx + MOD(j,ndxdy)*dxdy
! x(2,numNodes-1) = yy+2*dy
X(2,numnodes-1) = yy + dy
X(1,numnodes) = xx + MOD(j,ndxdy)*dxdy
! x(2,numNodes) = yy-2*dy
X(2,numnodes) = yy
! print *, i, x(1, numNodes)
IF ( i==-320 ) countlast = numnodes - 1
ENDIF
ENDIF
ENDIF
! Qu modification ends
ENDDO
ENDIF
ENDDO
PRINT * , 'Moving nodes to the nearest atomic sites'
! Move nodes to the nearest atomic sites
large = 1.E30
xxmax = -large
xxmin = large
yymax = -large
yymin = large
DO i = 1 , numnodes
!
nodesite(1) = X(1,i)
nodesite(2) = X(2,i)
IF ( i/=countlast ) CALL NEARESTBSITE(nodesite,1,.FALSE.,X(1,i),igrain)
!! find xxmax, xxmin, etc.
xxmax = MAX(X(1,i),xxmax)
xxmin = MIN(X(1,i),xxmin)
yymax = MAX(X(2,i),yymax)
yymin = MIN(X(2,i),yymin)
! print *, i, x(1,i), x(2,i)
IF ( X(1,i)==0.0D0 ) THEN
IF ( X(2,i)==0.0D0 ) temp_slip = i
ENDIF
ENDDO
xslip_start = X(1,temp_slip+1)
yslip_start = (X(2,temp_slip)+X(2,temp_slip+1))/2.D0
xxx1 = X(1,temp_slip+1) - X(1,temp_slip)
yyy1 = X(2,temp_slip+1) - X(2,temp_slip)
slip_angle(1) = ATAN2(yyy1,xxx1)
dxslip = ABS(xxx1)*2.D0
dyslip = ABS(yyy1)
PRINT * , xxx1 , yyy1 , slip_angle(1)
PRINT * , 'Slip plane start and end' , temp_slip
PRINT * , 'x_start' , xslip_start , X(1,temp_slip+1)
PRINT * , 'y_start' , yslip_start
xxx1 = X(1,temp_slip-1) - X(1,temp_slip)
yyy1 = ABS(X(2,temp_slip-1)-X(2,temp_slip))
slip_angle(2) = ATAN2(yyy1,xxx1)
PRINT * , xxx1 , yyy1 , slip_angle(2)
slip_angle(3) = 0.0D0
PRINT * , 'DX' , dxslip
PRINT * , 'DY' , dyslip
slip_angle(3) = 0.0D0
simulationcell%XMIN = xxmin
simulationcell%xmax = xxmax
simulationcell%YMIN = yymin
simulationcell%ymax = yymax
! hard coded for 1 grain
IF ( mirror ) THEN
NUMnp = numnodes
DO i = 1 , NUMnp
!
IF ( X(2,i)<yymin+tol ) THEN
nodesite(1) = X(1,i)
nodesite(2) = -136.85
CALL NEARESTBSITE(nodesite,1,.FALSE.,X(1,i),igrain)
ENDIF
!
numnodes = numnodes + 1
nodesite(1) = X(1,i)
nodesite(2) = 2*yymin - X(2,i)
CALL NEARESTBSITE(nodesite,1,.FALSE.,X(1,numnodes),igrain)
!
ENDDO
!
yyminorig = yymin
yymin = 2*yymin - yymax
!
simulationcell%YMIN = yymin
ENDIF
! Remove coincident nodes
PRINT * , 'Removing coincident nodes'
coincidentnodes = 0
NUMnp = numnodes
DO i = NUMnp , 2 , -1
IF ( i<=numnodes ) THEN
DO j = 1 , i - 1
delx = ABS(X(1,i)-X(1,j))
dely = ABS(X(2,i)-X(2,j))
IF ( delx+dely<2.*tol ) THEN
X(1,j) = X(1,numnodes)
X(2,j) = X(2,numnodes)
numnodes = numnodes - 1
coincidentnodes = coincidentnodes + 1
ENDIF
ENDDO
ENDIF
ENDDO
IF ( coincidentnodes/=0 ) WRITE (6,*) coincidentnodes , ' coincident nodes removed'
NUMnp = numnodes
IF ( NUMnp>MAXnp ) THEN
WRITE (6,*) '***ERROR: Insufficient storage for nodes'
WRITE (6,*) ' numnp = ' , NUMnp
STOP
ENDIF
WRITE (6,*) 'Total nodes: numnp = ' , NUMnp
! Apply boundary conditions and define the boundary for the
! triangulator
NCE = 0
nodestart = 0
PRINT * , 'Detecting the lower crack ledge'
! FIND THE LOWER CRACK LEDGE
DO i = 1 , NUMnp
! Qu modification to remove extra layers of atoms around crack faces
IF ( DABS(X(2,i))<tol .AND. X(1,i)<0.1*dx ) THEN
! if(dabs(x(2,i)+dy).lt.tol.and.x(1,i).lt.0.1*dx) then
! if(dabs(x(2,i)+2*dy).lt.tol.and.x(1,i).lt.-dx) then
! Qu modification ends
! if(dabs(x(2,i)).lt.tol.and.x(1,i).lt.XMax(1)-4*rcutmesh) then
! if(dabs(x(2,i)).lt.tol.and.x(1,i).lt.-XMax(1)+2*dx) then
NCE = NCE + 1
IF ( NCE>NCEmax ) THEN
IF ( NCE>NCEmax ) CALL INCREASEELIST(100)
ENDIF
ELIst(1,NCE) = i
ENDIF
ENDDO
! sort the lower ledge so that is goes CW (from right to left).
ALLOCATE (nodeangle(NUMnp))
nodeangle = 0.
DO i = 1 , NCE
inode = ELIst(1,i)
nodeangle(inode) = DATAN2(dy,X(1,inode))
ENDDO
nsort = NCE
CALL QSORTR(nsort,ELIst(1,1),nodeangle,1,1,1.D0)
DEALLOCATE (nodeangle)
! remove the last node from the list
!c!!! Bill's changes!!!!
NCE = NCE - 1
nodestart = NCE
! find all external boundary nodes
simulationcell%XMIN = simulationcell%XMIN + 10.D0
simulationcell%xmax = simulationcell%xmax - 10.D0
simulationcell%YMIN = simulationcell%YMIN + 10.D0
simulationcell%ymax = simulationcell%ymax - 0.1D0
PRINT * , 'Detecting the outer cell boundary' , NUMnp
PRINT * , simulationcell%XMIN , simulationcell%xmax
PRINT * , simulationcell%YMIN , simulationcell%ymax
DO i = 1 , NUMnp
top = (X(2,i)>simulationcell%ymax)
bot = (X(2,i)<simulationcell%YMIN)
left = (X(1,i)<simulationcell%XMIN)
right = (X(1,i)>simulationcell%xmax)
! store all boundary points, but put crack faces at the beginning of
! elist. While you are at it, apply the b.c.s
IF ( bot .OR. right .OR. left ) THEN
NCE = NCE + 1
IF ( NCE>NCEmax ) THEN
IF ( NCE>NCEmax ) CALL INCREASEELIST(100)
ENDIF
ELIst(1,NCE) = i
! apply the b.c's
IF ( bot .OR. right .OR. left ) THEN
Id(1,i) = 1
Id(2,i) = 1
PRINT * , 'BCs on node' , i
ENDIF
!
ENDIF
ENDDO
! sort the boundary so that is goes CW.
ALLOCATE (nodeangle(NUMnp))
nodeangle = 0.
DO i = nodestart + 1 , NCE
inode = ELIst(1,i)
! YET ANOTHER HACK
nodeangle(inode) = DATAN2(X(2,inode)-tol,X(1,inode))
ENDDO
nsort = NCE - nodestart
CALL QSORTR(nsort,ELIst(1,nodestart+1),nodeangle,1,1,1.D0)
DEALLOCATE (nodeangle)
! remove the last node from the list
NCE = NCE - 1
nodestart = NCE
! FIND THE UPPER CRACK LEDGE
PRINT * , 'Detecting the upper crack ledge'
DO i = 1 , NUMnp
! Qu modification to remove extra layers of atoms around crack faces
IF ( DABS(X(2,i)-1.0*dy)<tol .AND. X(1,i)<0.1*dx ) THEN
! if(dabs(x(2,i)-2.0*dy).lt.tol.and.x(1,i).lt.0.1*dx) then
! if(dabs(x(2,i)-dy).lt.tol.and.x(1,i).lt.XMax(1)-4*rcutmesh) then
! if(dabs(x(2,i)-dy).lt.tol.and.x(1,i).lt.-XMax(1)+2*dx) then
NCE = NCE + 1
IF ( NCE>NCEmax ) THEN
IF ( NCE>NCEmax ) CALL INCREASEELIST(100)
ENDIF
ELIst(1,NCE) = i
ENDIF
ENDDO
! sort the upper ledge so that is goes CW (from left to right).
ALLOCATE (nodeangle(NUMnp))
nodeangle = 0.
DO i = nodestart + 1 , NCE
inode = ELIst(1,i)
nodeangle(inode) = -DATAN2(X(2,inode),X(1,inode))
ENDDO
nsort = NCE - nodestart
CALL QSORTR(nsort,ELIst(1,nodestart+1),nodeangle,1,1,1.D0)
DEALLOCATE (nodeangle)
! finish defining the boundary
DO i = 1 , NCE - 1
ELIst(2,i) = ELIst(1,i+1)
ENDDO
ELIst(2,NCE) = ELIst(1,1)
NCB = NCE
!$$$ do i=1,numnp
!$$$ if(dabs((x(2,i))-dy).lt.tol.and.x(1,i).gt.-dx
!$$$ & .and.x(1,i).lt.0.5*dx)then
!$$$ nce=nce+1
!$$$ if(nce.gt.NCEMAX) then
!$$$ if(nce.gt.NCEMAX) call IncreaseElist(100)
!$$$ endif
!$$$
!$$$ elist(1,nce)=i
!$$$ ncb=nce
!$$$ elist(2,nce)=elist(1,1)
!$$$ elist(2,nce-1)=elist(1,nce)
!$$$ endif
!$$$ enddo
!$$$ do i=1,numnp
!$$$ if(dabs(x(2,i)).lt.tol.and.x(1,i).gt.-0.5*dx
!$$$ & .and.x(1,i).lt.0.5*dx)then
!$$$ nce=nce+1
!$$$ if(nce.gt.NCEMAX) then
!$$$ if(nce.gt.NCEMAX) call IncreaseElist(100)
!$$$ endif
!$$$
!$$$ elist(1,nce)=i
!$$$ ncb=nce
!$$$ elist(2,nce)=elist(1,1)
!$$$ elist(2,nce-1)=elist(1,nce)
!$$$ endif
!$$$ enddo
!$$$
!$$$ do i=1,numnp
!$$$ if(dabs((x(2,i))+dy).lt.tol.and.x(1,i).gt.-dx
!$$$ & .and.x(1,i).lt.tol)then
!$$$ nce=nce+1
!$$$ if(nce.gt.NCEMAX) then
!$$$ if(nce.gt.NCEMAX) call IncreaseElist(100)
!$$$ endif
!$$$
!$$$ elist(1,nce)=i
!$$$ ncb=nce
!$$$ elist(2,nce)=elist(1,1)
!$$$ elist(2,nce-1)=elist(1,nce)
!$$$ endif
!$$$ enddo
! Triangulate, sets all elements to material 1 for this mesh
PRINT * , 'Triangulating'
numnpc = NUMnp
CALL DELAUNAY(Id,X,Ix,F,B,Itx)
PRINT * , 'Done'
WRITE (*,*) 'BEFORE adding overlap'
WRITE (6,*) 'Number of nodes: numnp = ' , NUMnp
WRITE (6,*) 'Number of elements: numel = ' , NUMel
IF ( NUMel>MAXel ) STOP 'too many elements'
IF ( NUMnp>MAXnp ) STOP 'too many nodes'
! Find max/min of atomistic region
innerregion%XMIN = -xmax(1)/dwfactorx
innerregion%xmax = xmax(1)
innerregion%YMIN = -ymax(1)
innerregion%ymax = ymax(1)/dwfactory
CALL FINDATOMREGIONSIZE(X,dx,dy,tol,innerregion,atomregion)
DO i = 1 , NUMel
Ix(NEN1,i) = 1
ENDDO
! Find continuum region elements
IF ( mirror ) THEN
mirroratomregion%XMIN = atomregion%XMIN
mirroratomregion%xmax = atomregion%xmax
mirroratomregion%YMIN = 2*yyminorig - atomregion%YMIN
mirroratomregion%ymax = 2*yyminorig - atomregion%ymax
ENDIF
!
! Check if each node of any continuum element is in the
! atomistic region
DO i = 1 , NUMel
!
node1 = Ix(1,i)
node2 = Ix(2,i)
node3 = Ix(3,i)
!
!! Determine if any node is in the atomistic region
n1 = .NOT.INSIDEREGION(X(1:2,node1),atomregion)
n2 = .NOT.INSIDEREGION(X(1:2,node2),atomregion)
n3 = .NOT.INSIDEREGION(X(1:2,node3),atomregion)
!! Determine if any node is in the mirrored atomistic region
IF ( mirror ) THEN
m1 = .NOT.INSIDEREGION(X(1:2,node1),mirroratomregion)
m2 = .NOT.INSIDEREGION(X(1:2,node2),mirroratomregion)
m3 = .NOT.INSIDEREGION(X(1:2,node3),mirroratomregion)
ELSE
m1 = .TRUE.
m2 = .TRUE.
m3 = .TRUE.
ENDIF
!
IF ( (n1 .AND. n2 .AND. n3) .AND. (m1 .AND. m2 .AND. m3) ) Ix(NEN1,i) = 0
ENDDO
! Add pad atoms in the interface region. Note that elements are
! not needed in this region, so just add atoms.
! go to 1234
PRINT * , 'Adding pad atoms' , PAD_width
numnodes = NUMnp
! XMax(2)=XMax(1)+2.d0*rcutmesh
! YMax(2)=YMax(1)+2.d0*rcutmesh
xmax(2) = xmax(1) + PAD_width
ymax(2) = ymax(1) + PAD_width
numx = INT(xmax(2)/dx) + 1
numy = INT(ymax(2)/dy) + 1
dwnumx = INT(xmax(2)/dwfactorx/dx) + 1
dwnumy = INT(ymax(2)/dwfactory/dy) + 1
dwnumy = 0
DO i = -dwnumx , numx
xx = i*dx
DO j = -numy , dwnumy
yy = j*dy
!
numnodes = numnodes + 1
!
nodesite(1) = xx + MOD(j,ndxdy)*dxdy
nodesite(2) = yy
!
CALL NEARESTBSITE(nodesite,1,.FALSE.,X(1,numnodes),igrain)
!! Skip this node if it is the atomistic region
IF ( ABS(j)<0 .AND. i<0 ) THEN
numnodes = numnodes - 1
ELSEIF ( INSIDEREGION(X(1:2,numnodes),atomregion) ) THEN
numnodes = numnodes - 1
ENDIF
!
IF ( mirror ) THEN
nodesite(1) = X(1,numnodes)
nodesite(2) = 2*yyminorig - X(2,numnodes)
numnodes = numnodes + 1
CALL NEARESTBSITE(nodesite,1,.FALSE.,X(1,numnodes),igrain)
ENDIF
ENDDO
ENDDO
PRINT * , 'Done adding pad atoms'
np1 = NUMnp + 1
numnp0 = NUMnp
NUMnp = numnodes
IF ( NUMel>MAXel ) STOP 'Too many elements'
IF ( NUMnp>MAXnp ) STOP 'Too many nodes'
! Determine nodal character -- continuum, interface, atomistic etc.
NUM2dnode = NUMnp
CALL STATUSCALC(X,Ix,.TRUE.)
! remove the coincident nodes on the interface
PRINT * , 'Removing coincident nodes near the interface'
DO i = NUMnp , np1 , -1
DO j = 1 , numnp0
IF ( ISRelaxed(j)/=0 ) THEN
IF ( DIST2(X(1:2,i),X(1:2,j),2)<1.E-6 ) THEN
F(1:NDF,i) = F(1:NDF,NUMnp)
X(1:NXDm,i) = X(1:NXDm,NUMnp)
NUMnp = NUMnp - 1
EXIT
ENDIF
ENDIF
ENDDO
ENDDO
NUM2dnode = NUMnp
IF ( NUMperiodz>1 ) CALL INCATOMS(X)
IF ( NUMnp>MAXnp ) STOP 'Too many nodes'
! allocate(atomSpecie(numnp))
! do i=1,numnp
! atomSpecie(i)=1
! enddo
!--- Qu added on 08/26/2005
!----- For multimaterils purpose
numnp0 = NUMnp
!#########################################################################
!------- insert H atoms in the crack tip region
PRINT * , 'nmaterials' , NMAterials
IF ( NMAterials>1 ) THEN
CALL INSERTHATOM(X)
PRINT * , ' Adding interstitial atom'
ENDIF
IF ( NUMnp>MAXnp ) STOP 'Too many nodes'
ALLOCATE (ATOmspecie(NUMnp))
DO i = 1 , numnp0
ATOmspecie(i) = 1
ENDDO
DO i = numnp0 + 1 , NUMnp
PRINT * , '# of H atom' , i
ATOmspecie(i) = 2
WRITE (6,*) , 'int' , X(1,i) , '' , X(2,i) , '' , X(3,i)
ENDDO
IHNumber = i
!M modif for removing one atom
PRINT * , 'done'
WRITE (*,*) 'Final mesh size'
WRITE (6,*) 'Total nodes: numnp = ' , NUMnp
WRITE (6,*) 'Total elements: numel = ' , NUMel
WRITE (6,*) 'rcutmesh = ' , rcutmesh
NUMnpp1 = -1
call write_lammps_data(Id, X, Ix, F, B, Itx, -(xmax(1)+pad_width+10.0), xmax(1)+pad_width+10.0,-(ymax(1) + pad_width+10.0),(ymax(1) + pad_width+10.0) )
! Create a detection band
! Identify a path, defined by a closed polygon, ccw around the
! vertices, along which the detection band elements will be placed.
! If the atomistic continuum interface is not a closed path, define
! this polygon to extend outside the mesh and surround the atomistic
! region.
usedetectionband = .TRUE.
IF ( .NOT.usedetectionband ) THEN
NDBpoly = 0
RETURN
ENDIF
PRINT * , 'Using a detection band'
! There is one detection band with 4 points
! Qu modified detection band rings starts
detectionband%XMIN = atomregion%XMIN + rcutmesh
detectionband%xmax = atomregion%xmax - rcutmesh
detectionband%YMIN = atomregion%YMIN + rcutmesh
detectionband%ymax = atomregion%ymax - rcutmesh
mindb = INT(mindb/dy)*dy
nr1 = INT((ABS(detectionband%XMIN)-mindb)/dx) + 1
nr2 = INT((ABS(detectionband%xmax)-mindb)/dx) + 1
nr2 = nr1
nr3 = INT((ABS(detectionband%YMIN)-mindb)/dy) + 1
nr4 = INT((ABS(detectionband%ymax)-mindb)/dy) + 1
NDBpoly = MAX(nr1,nr2,nr3,nr4) + 1
!$$$ ndbpoly = 4
PRINT * , 'Detection band' , nr1 , nr2 , nr3 , nr4 , NDBpoly
CALL ALLOCATE_DB
DO i = 1 , NDBpoly
detectionband%XMIN = atomregion%XMIN + rcutmesh
!$$$ detectionBand%xmax = atomRegion%xmax - 2.0*rcutmesh
!$$$ detectionBand%ymin = atomRegion%ymin + 2.0*rcutmesh
!$$$ detectionBand%ymax = atomRegion%ymax - 2.0*rcutmesh
detectionband%xmax = atomregion%xmax - rcutmesh - (i-1)*dx
detectionband%YMIN = atomregion%YMIN + rcutmesh + (i-1)*dy
!$$$ detectionband%ymax = atomregion%ymax - rcutmesh - (i-1)*dy
detectionband%ymax = 0.0
!$$$
!$$$ detectionBand%xmax = min( minDb+(i-1)*dx
!$$$ $ ,atomRegion%xmax - rcutmesh)
!$$$ detectionBand%ymin = max(-minDb-(i-1)*dy
!$$$ $ ,atomRegion%ymin + rcutmesh)
!$$$ detectionBand%ymax = min( minDb+(i-1)*dy
!$$$ $ ,atomRegion%ymax - rcutmesh)
DBPoly(1,1,i) = detectionband%XMIN
DBPoly(2,1,i) = detectionband%YMIN
DBPoly(1,2,i) = detectionband%xmax
DBPoly(2,2,i) = detectionband%YMIN
DBPoly(1,3,i) = detectionband%xmax
DBPoly(2,3,i) = detectionband%ymax
DBPoly(1,4,i) = detectionband%XMIN
DBPoly(2,4,i) = detectionband%ymax
!$$$ For this particular detection band the first layer is closest
!$$$ to the boundary
!$$$ Any other logic can be used ...
IF ( i==1 ) DBBoundnear(i) = .TRUE.
!$$$ print *, 'Detection band region', i,
!$$$ $ dbpoly(1,1,i), dbpoly(2,1,i)
!$$$ print *,
!$$$ $ 'Detection band region', i,dbpoly(1,2,i), dbpoly(2,2,i)
!$$$ print
!$$$ $ *, 'Detection band region', i,dbpoly(1,3,i), dbpoly(2,3,i)
!$$$ print
!$$$ $ *, 'Detection band region', i,dbpoly(1,4,i), dbpoly(2,4,i)
PRINT * , 'Detection Band Region' , i
WRITE (*,'(8f10.3)') DBPoly(1,1,i) , DBPoly(2,1,i) ,&
& DBPoly(1,2,i) , DBPoly(2,2,i) ,&
& DBPoly(1,3,i) , DBPoly(2,3,i) ,&
& DBPoly(1,4,i) , DBPoly(2,4,i)
ENDDO
! Qu modified detection band rings ends
WRITE (6,*) 'width of the detection band: rcutmesh = ' , rcutmesh
! CALL GEN_SLIP_PLANES(simulationcell%XMIN,simulationcell%xmax,&
! & simulationcell%YMIN,simulationcell%ymax,&
! & atomregion%XMIN,atomregion%xmax,&
! & atomregion%YMIN,atomregion%ymax,slip_angle,&
! & GRAins(1)%DCELL(1),xslip_start,yslip_start,&
! & dxslip,dyslip,PAD_width)
X_Move_mesh = 5.D0*dxslip
MOVemesh = .FALSE.
MOVed = .FALSE.
call initialize_lammps(Id,X,Ix,F,B,Itx,lmp)
END SUBROUTINE MP01
!*==insideregion.spg processed by SPAG 6.70Rc at 14:19 on 25 Oct 2015
!
!***********************************************************************
! Checks to see if a 2D point x is located inside thisRegion.
LOGICAL FUNCTION INSIDEREGION(X,Thisregion)
IMPLICIT NONE
!*--INSIDEREGION793
TYPE REGION
DOUBLE PRECISION XMIN , XMAX , YMIN , YMAX
END TYPE REGION
TYPE (REGION) Thisregion
DOUBLE PRECISION X(2)
INSIDEREGION = (X(1)>Thisregion%XMIN .AND. X(1)<Thisregion%XMAX .AND. X(2)>Thisregion%YMIN .AND. X(2)<Thisregion%YMAX)
END FUNCTION INSIDEREGION
!*==qsortr.spg processed by SPAG 6.70Rc at 14:19 on 25 Oct 2015
!***********************************************************************
SUBROUTINE QSORTR(N,List,Xkey,Nxdm,Ind,Sign)
IMPLICIT NONE
!*--QSORTR811
!*** Start of declarations inserted by SPAG
DOUBLE PRECISION guess , Sign , Xkey
INTEGER Ind , Nxdm
!*** End of declarations inserted by SPAG
!
DIMENSION Xkey(Nxdm,1)
INTEGER List(2,*) , N , ll , lr , lm , nl , nr , ltemp , stktop , MAXSTK
!
PARAMETER (MAXSTK=32)
!
INTEGER lstack(MAXSTK) , rstack(MAXSTK)
!
ll = 1
lr = N
stktop = 0
DO
IF ( ll<lr ) THEN
nl = ll
nr = lr
lm = (ll+lr)/2
guess = Sign*Xkey(Ind,List(1,lm))
!
! Find xkeys for exchange
!
20 DO WHILE ( Sign*Xkey(Ind,List(1,nl))<guess )
nl = nl + 1
ENDDO
DO
IF ( guess<Sign*Xkey(Ind,List(1,nr)) ) THEN
nr = nr - 1
CYCLE
ENDIF
IF ( nl<(nr-1) ) THEN
ltemp = List(1,nl)
List(1,nl) = List(1,nr)
List(1,nr) = ltemp
nl = nl + 1
nr = nr - 1
GOTO 20
ENDIF
!
! Deal with crossing of pointers
!
IF ( nl<=nr ) THEN
IF ( nl<nr ) THEN
ltemp = List(1,nl)
List(1,nl) = List(1,nr)
List(1,nr) = ltemp
ENDIF
nl = nl + 1
nr = nr - 1
ENDIF
!
! Select sub-list to be processed next
!
stktop = stktop + 1
IF ( nr<lm ) THEN
lstack(stktop) = nl
rstack(stktop) = lr
lr = nr
ELSE
lstack(stktop) = ll
rstack(stktop) = nr
ll = nl
ENDIF
GOTO 100
ENDDO
ENDIF
!
! Process any stacked sub-lists
!
IF ( stktop/=0 ) THEN
ll = lstack(stktop)
lr = rstack(stktop)
stktop = stktop - 1
CYCLE
ENDIF
EXIT
100 ENDDO
!
END SUBROUTINE QSORTR
!*==findatomregionsize.spg processed by SPAG 6.70Rc at 14:19 on 25 Oct 2015
! Find max/min of atomistic region
SUBROUTINE FINDATOMREGIONSIZE(Atomcoord,Dx,Dy,Tol,Innerregion,Atomregion)
USE MOD_GLOBAL
IMPLICIT NONE
!*--FINDATOMREGIONSIZE903
TYPE REGION
DOUBLE PRECISION xmin , xmax , ymin , ymax
END TYPE REGION
TYPE (REGION) Atomregion , Innerregion
DOUBLE PRECISION Atomcoord(NDF,*) , Dx , Dy , Tol
! local variables
DOUBLE PRECISION xmin , xmax , ymin , ymax , x , y , large
INTEGER inode
! functions
LOGICAL INSIDEREGION
large = 1.E30
xmax = -large
xmin = large
ymax = -large
ymin = large
DO inode = 1 , NUMnp
x = Atomcoord(1,inode)
y = Atomcoord(2,inode)
!
IF ( INSIDEREGION(Atomcoord(1:2,inode),Innerregion) ) THEN
xmax = MAX(xmax,x)
ymax = MAX(ymax,y)
xmin = MIN(xmin,x)
ymin = MIN(ymin,y)
ENDIF
!
ENDDO
xmax = xmax - Dx + Tol
ymax = ymax + Tol
xmin = xmin + Dx - Tol
ymin = ymin - Tol
xmax = xmax - Dx
xmin = xmin + Dx
!for free surface, no need to exclude 'interface' atoms
!ymax = ymax - Dy
ymax = ymax
ymin = ymin + Dy
Atomregion%xmin = xmin
Atomregion%xmax = xmax
Atomregion%ymin = ymin
Atomregion%ymax = ymax
END SUBROUTINE FINDATOMREGIONSIZE
!*==incatoms.spg processed by SPAG 6.70Rc at 14:19 on 25 Oct 2015
! Qu added begin
!
SUBROUTINE INCATOMS(X)
USE MOD_GLOBAL
USE MOD_GRAIN
IMPLICIT NONE
!*--INCATOMS963
DOUBLE PRECISION X
DIMENSION X(NXDm,1)
INTEGER i , j , numnp0
numnp0 = NUMnp
DO i = 2 , NUMperiodz
DO j = 1 , numnp0
IF ( ISRelaxed(j)/=0 ) THEN
NUMnp = NUMnp + 1
ISRelaxed(NUMnp) = ISRelaxed(j)
X(1:2,NUMnp) = X(1:2,j)
X(3,NUMnp) = X(3,j) + (i-1)*GRAins(1)%DCELL(3)
ENDIF
ENDDO
ENDDO
END SUBROUTINE INCATOMS
!*==inserthatom.spg processed by SPAG 6.70Rc at 14:19 on 25 Oct 2015
!
! Qu added ends
! c*********************************************************************
SUBROUTINE INSERTHATOM(X)
USE MOD_GLOBAL
USE MOD_GRAIN
IMPLICIT NONE
!*--INSERTHATOM992
DOUBLE PRECISION X
DIMENSION X(NXDm,1)
!----Local variables
INTEGER i , j , atomhnum , inhatoms
CHARACTER*80 input_file
input_file = 'interstitial.inp'
OPEN (UNIT=10,FILE=input_file,STATUS='old')
READ (10,*) inhatoms
!c-- JS