include 'mpif.h'
include "COMMON.SETUP"
#endif
+ include "COMMON.CONTROL"
include "COMMON.CHAIN"
include "COMMON.INTERACT"
include "COMMON.SPLITELE"
double precision xi,yi,zi,xj,yj,zj,xj_safe,yj_safe,zj_safe,
& xj_temp,yj_temp,zj_temp
double precision dist_init, dist_temp,r_buff_list
- integer contlisti(200*maxres),contlistj(200*maxres)
+ integer contlisti(maxint_res*maxres),contlistj(maxint_res*maxres)
! integer :: newcontlisti(200*nres),newcontlistj(200*nres)
integer i,j,itypi,itypj,subchap,xshift,yshift,zshift,iint,
& ilist_sc,g_ilist_sc
integer displ(0:max_fg_procs),i_ilist_sc(0:max_fg_procs),ierr
+ logical lprn /.false./
! print *,"START make_SC"
#ifdef DEBUG
- write (iout,*) "make_SCSC_inter_list"
+ write (iout,*) "make_SCSC_inter_list maxint_res",maxint_res
#endif
r_buff_list=5.0d0
ilist_sc=0
zj=zj_safe-zi
endif
! r_buff_list is a read value for a buffer
- if (sqrt(dist_init).le.(r_cut_int+r_buff_list)) then
+ if (dsqrt(dist_init).le.(r_cut_int+r_buff_list)) then
! Here the list is created
ilist_sc=ilist_sc+1
! this can be substituted by cantor and anti-cantor
call MPI_Reduce(ilist_sc,g_ilist_sc,1,
& MPI_INTEGER,MPI_SUM,king,FG_COMM,IERR)
+c write (iout,*) "SCSC after reduce ierr",ierr
+ if (fg_rank.eq.0.and.g_ilist_sc.gt.maxres*maxint_res) then
+ if ((me.eq.king.or.out1file).and.energy_dec) then
+ write (iout,*) "Too many SCSC interactions",
+ & g_ilist_sc," only",maxres*maxint_res," allowed."
+ write (iout,*) "Reduce r_cut_int and resubmit"
+ write (iout,*) "Specify a smaller r_cut_int and resubmit"
+ call flush(iout)
+ endif
+ write (*,*) "Processor:",me,": Too many SCSC interactions",
+ & g_ilist_sc," only",maxres*maxint_res," allowed."
+ write (iout,*) "Reduce r_cut_int and resubmit"
+ write (iout,*) "Specify a smaller r_cut_int and resubmit"
+ call MPI_Abort(MPI_COMM_WORLD,ierr)
+ endif
c write(iout,*) "before bcast",g_ilist_sc
call MPI_Gather(ilist_sc,1,MPI_INTEGER,
& i_ilist_sc,1,MPI_INTEGER,king,FG_COMM,IERR)
+c write (iout,*) "SCSC after gather ierr",ierr
displ(0)=0
do i=1,nfgtasks-1,1
displ(i)=i_ilist_sc(i-1)+displ(i-1)
call MPI_Gatherv(contlisti,ilist_sc,MPI_INTEGER,
& newcontlisti,i_ilist_sc,displ,MPI_INTEGER,
& king,FG_COMM,IERR)
+c write (iout,*) "SCSC after gatherv ierr",ierr
call MPI_Gatherv(contlistj,ilist_sc,MPI_INTEGER,
& newcontlistj,i_ilist_sc,displ,MPI_INTEGER,
& king,FG_COMM,IERR)
call MPI_Bcast(g_ilist_sc,1,MPI_INT,king,FG_COMM,IERR)
+c write (iout,*) "SCSC bcast reduce ierr",ierr
! write(iout,*) "before bcast",g_ilist_sc
! call MPI_Bcast(g_ilist_sc,1,MPI_INT,king,FG_COMM)
call MPI_Bcast(newcontlisti,g_ilist_sc,MPI_INT,king,FG_COMM,
& IERR)
+c write (iout,*) "SCSC bcast reduce ierr",ierr
call MPI_Bcast(newcontlistj,g_ilist_sc,MPI_INT,king,FG_COMM,
& IERR)
+c write (iout,*) "SCSC after bcast ierr",ierr
! call MPI_Bcast(g_ilist_sc,1,MPI_INT,king,FG_COMM)
else
#ifdef MPI
endif
#endif
+ if (fg_rank.eq.0 .and. (me.eq.king.or.out1file) .and. energy_dec)
+ & write (iout,'(a30,i10,a,i4)') "Number of SC-SC interactions",
+ & g_ilist_sc," per residue on average",g_ilist_sc/nres
#ifdef DEBUG
- write (iout,*) "after GATHERV",g_ilist_sc
+ write (iout,*) "make_SCSC_inter_list: after GATHERV",g_ilist_sc
do i=1,g_ilist_sc
write (iout,*) i,newcontlisti(i),newcontlistj(i)
enddo
include 'mpif.h'
include "COMMON.SETUP"
#endif
+ include "COMMON.CONTROL"
include "COMMON.CHAIN"
include "COMMON.INTERACT"
include "COMMON.SPLITELE"
double precision xi,yi,zi,xj,yj,zj,xj_safe,yj_safe,zj_safe,
& xj_temp,yj_temp,zj_temp
double precision dist_init, dist_temp,r_buff_list
- integer contlistscpi(200*maxres),contlistscpj(200*maxres)
+ integer contlistscpi(2*maxint_res*maxres),
+ & contlistscpj(2*maxint_res*maxres)
! integer :: newcontlistscpi(200*nres),newcontlistscpj(200*nres)
integer i,j,itypi,itypj,subchap,xshift,yshift,zshift,iint,
& ilist_scp,g_ilist_scp
integer displ(0:max_fg_procs),i_ilist_scp(0:max_fg_procs),ierr
- integer contlistscpi_f(200*maxres),contlistscpj_f(200*maxres)
+c integer contlistscpi_f(2*maxint_res*maxres),
+c & contlistscpj_f(2*maxint_res*maxres)
integer ilist_scp_first,ifirstrun,g_ilist_sc
! print *,"START make_SC"
#ifdef DEBUG
- write (iout,*) "make_SCp_inter_list"
+ write (iout,*) "make_SCp_inter_list maxint_res",maxint_res
#endif
r_buff_list=5.0
ilist_scp=0
endif
#ifdef DEBUG
! r_buff_list is a read value for a buffer
- if ((sqrt(dist_init).le.(r_cut_int)).and.(ifirstrun.eq.0))
+ if((dsqrt(dist_init).le.(r_cut_int)).and.(ifirstrun.eq.0))
& then
! Here the list is created
ilist_scp_first=ilist_scp_first+1
endif
#endif
! r_buff_list is a read value for a buffer
- if (sqrt(dist_init).le.(r_cut_int+r_buff_list)) then
+ if (dsqrt(dist_init).le.(r_cut_int+r_buff_list)) then
! Here the list is created
ilist_scp=ilist_scp+1
! this can be substituted by cantor and anti-cantor
call MPI_Reduce(ilist_scp,g_ilist_scp,1,
& MPI_INTEGER,MPI_SUM,king,FG_COMM,IERR)
+c write (iout,*) "SCp after reduce ierr",ierr
+ if (fg_rank.eq.0.and.g_ilist_scp.gt.2*maxres*maxint_res) then
+ if ((me.eq.king.or.out1file).and.energy_dec) then
+ write (iout,*) "Too many SCp interactions",
+ & g_ilist_scp," only",2*maxres*maxint_res," allowed."
+ write (iout,*) "Specify a smaller r_cut_int and resubmit"
+ call flush(iout)
+ endif
+ write (*,*) "Processor:",me,": Too many SCp interactions",
+ & g_ilist_scp," only",2*maxres*maxint_res," allowed."
+ write (*,*) "Specify a smaller r_cut_int and resubmit"
+ call MPI_Abort(MPI_COMM_WORLD,ierr)
+ endif
c write(iout,*) "before bcast",g_ilist_sc
call MPI_Gather(ilist_scp,1,MPI_INTEGER,
& i_ilist_scp,1,MPI_INTEGER,king,FG_COMM,IERR)
+c write (iout,*) "SCp after gather ierr",ierr
displ(0)=0
do i=1,nfgtasks-1,1
displ(i)=i_ilist_scp(i-1)+displ(i-1)
call MPI_Gatherv(contlistscpi,ilist_scp,MPI_INTEGER,
& newcontlistscpi,i_ilist_scp,displ,MPI_INTEGER,
& king,FG_COMM,IERR)
+c write (iout,*) "SCp after gatherv ierr",ierr
call MPI_Gatherv(contlistscpj,ilist_scp,MPI_INTEGER,
& newcontlistscpj,i_ilist_scp,displ,MPI_INTEGER,
& king,FG_COMM,IERR)
+c write (iout,*) "SCp after gatherv ierr",ierr
call MPI_Bcast(g_ilist_scp,1,MPI_INT,king,FG_COMM,IERR)
+c write (iout,*) "SCp after bcast ierr",ierr
! write(iout,*) "before bcast",g_ilist_sc
! call MPI_Bcast(g_ilist_sc,1,MPI_INT,king,FG_COMM)
call MPI_Bcast(newcontlistscpi,g_ilist_scp,MPI_INT,king,FG_COMM,
& IERR)
+c write (iout,*) "SCp after bcast ierr",ierr
call MPI_Bcast(newcontlistscpj,g_ilist_scp,MPI_INT,king,FG_COMM,
& IERR)
+c write (iout,*) "SCp bcast reduce ierr",ierr
! call MPI_Bcast(g_ilist_sc,1,MPI_INT,king,FG_COMM)
else
#endif
#ifdef MPI
endif
#endif
+ if (fg_rank.eq.0 .and. (me.eq.king.or.out1file) .and. energy_dec)
+ & write (iout,'(a30,i10,a,i4)') "Number of SC-p interactions",
+ & g_ilist_scp," per residue on average",g_ilist_scp/nres
#ifdef DEBUG
- write (iout,*) "after MPIREDUCE",g_ilist_scp
+ write (iout,*) "make_SCp_inter_list: after GATHERV",g_ilist_scp
do i=1,g_ilist_scp
write (iout,*) i,newcontlistscpi(i),newcontlistscpj(i)
enddo
return
end
!-----------------------------------------------------------------------------
+ subroutine make_pp_vdw_inter_list
+ implicit none
+ include "DIMENSIONS"
+#ifdef MPI
+ include 'mpif.h'
+ include "COMMON.SETUP"
+#endif
+ include "COMMON.CONTROL"
+ include "COMMON.CHAIN"
+ include "COMMON.INTERACT"
+ include "COMMON.SPLITELE"
+ include "COMMON.IOUNITS"
+ double precision xi,yi,zi,xj,yj,zj,xj_safe,yj_safe,zj_safe,
+ & xj_temp,yj_temp,zj_temp
+ double precision xmedj,ymedj,zmedj
+ double precision dist_init, dist_temp,r_buff_list,dxi,dyi,dzi,
+ & xmedi,ymedi,zmedi
+ double precision dx_normi,dy_normi,dz_normi,dxj,dyj,dzj,
+ & dx_normj,dy_normj,dz_normj
+ integer contlistpp_vdwi(maxint_res*maxres),
+ & contlistpp_vdwj(maxint_res*maxres)
+! integer :: newcontlistppi(200*nres),newcontlistppj(200*nres)
+ integer i,j,itypi,itypj,subchap,xshift,yshift,zshift,iint,
+ & ilist_pp_vdw,g_ilist_pp_vdw
+ integer displ(0:max_fg_procs),i_ilist_pp_vdw(0:max_fg_procs),ierr
+! print *,"START make_SC"
+#ifdef DEBUG
+ write (iout,*) "make_pp_vdw_inter_list"
+#endif
+ ilist_pp_vdw=0
+ r_buff_list=5.0
+ do i=iatel_s_vdw,iatel_e_vdw
+ if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1) cycle
+ dxi=dc(1,i)
+ dyi=dc(2,i)
+ dzi=dc(3,i)
+ dx_normi=dc_norm(1,i)
+ dy_normi=dc_norm(2,i)
+ dz_normi=dc_norm(3,i)
+ xmedi=c(1,i)+0.5d0*dxi
+ ymedi=c(2,i)+0.5d0*dyi
+ zmedi=c(3,i)+0.5d0*dzi
+ xmedi=dmod(xmedi,boxxsize)
+ if (xmedi.lt.0) xmedi=xmedi+boxxsize
+ ymedi=dmod(ymedi,boxysize)
+ if (ymedi.lt.0) ymedi=ymedi+boxysize
+ zmedi=dmod(zmedi,boxzsize)
+ if (zmedi.lt.0) zmedi=zmedi+boxzsize
+ do j=ielstart_vdw(i),ielend_vdw(i)
+! write (iout,*) i,j,itype(i),itype(j)
+ if (itype(j).eq.ntyp1.or. itype(j+1).eq.ntyp1) cycle
+
+! 1,j)
+ dxj=dc(1,j)
+ dyj=dc(2,j)
+ dzj=dc(3,j)
+ dx_normj=dc_norm(1,j)
+ dy_normj=dc_norm(2,j)
+ dz_normj=dc_norm(3,j)
+! xj=c(1,j)+0.5D0*dxj-xmedi
+! yj=c(2,j)+0.5D0*dyj-ymedi
+! zj=c(3,j)+0.5D0*dzj-zmedi
+ xj=c(1,j)+0.5D0*dxj
+ yj=c(2,j)+0.5D0*dyj
+ zj=c(3,j)+0.5D0*dzj
+ xj=mod(xj,boxxsize)
+ if (xj.lt.0) xj=xj+boxxsize
+ yj=mod(yj,boxysize)
+ if (yj.lt.0) yj=yj+boxysize
+ zj=mod(zj,boxzsize)
+ if (zj.lt.0) zj=zj+boxzsize
+
+ dist_init=(xj-xmedi)**2+(yj-ymedi)**2+(zj-zmedi)**2
+ xj_safe=xj
+ yj_safe=yj
+ zj_safe=zj
+ do xshift=-1,1
+ do yshift=-1,1
+ do zshift=-1,1
+ xj=xj_safe+xshift*boxxsize
+ yj=yj_safe+yshift*boxysize
+ zj=zj_safe+zshift*boxzsize
+ dist_temp=(xj-xmedi)**2+(yj-ymedi)**2+(zj-zmedi)**2
+ if(dist_temp.lt.dist_init) then
+ dist_init=dist_temp
+ xj_temp=xj
+ yj_temp=yj
+ zj_temp=zj
+ endif
+ enddo
+ enddo
+ enddo
+
+ if (dsqrt(dist_init).le.(r_cut_int+r_buff_list)) then
+! Here the list is created
+ ilist_pp_vdw=ilist_pp_vdw+1
+! this can be substituted by cantor and anti-cantor
+ contlistpp_vdwi(ilist_pp_vdw)=i
+ contlistpp_vdwj(ilist_pp_vdw)=j
+ endif
+ enddo
+ enddo
+! enddo
+#ifdef MPI
+#ifdef DEBUG
+ write (iout,*) "before MPIREDUCE",ilist_pp_vdw
+ do i=1,ilist_pp_vdw
+ write (iout,*) i,contlistpp_vdwi(i),contlistpp_vdwj(i)
+ enddo
+#endif
+ if (nfgtasks.gt.1)then
+
+ call MPI_Reduce(ilist_pp_vdw,g_ilist_pp_vdw,1,
+ & MPI_INTEGER,MPI_SUM,king,FG_COMM,IERR)
+ if (fg_rank.eq.0.and.g_ilist_pp_vdw.gt.maxres*maxint_res) then
+ if ((me.eq.king.or.out1file).and.energy_dec) then
+ write (iout,*) "Too many pp VDW interactions",
+ & g_ilist_pp_vdw," only",maxres*maxint_res," allowed."
+ write (iout,*) "Specify a smaller r_cut_int and resubmit"
+ call flush(iout)
+ endif
+ write (*,*) "Processor:",me,": Too many pp VDW interactions",
+ & g_ilist_pp_vdw," only",maxres*maxint_res," allowed."
+ write (8,*) "Specify a smaller r_cut_int and resubmit"
+ call MPI_Abort(MPI_COMM_WORLD,ierr)
+ endif
+! write(iout,*) "before bcast",g_ilist_sc
+ call MPI_Gather(ilist_pp_vdw,1,MPI_INTEGER,
+ & i_ilist_pp_vdw,1,MPI_INTEGER,king,FG_COMM,IERR)
+ displ(0)=0
+ do i=1,nfgtasks-1,1
+ displ(i)=i_ilist_pp_vdw(i-1)+displ(i-1)
+ enddo
+! write(iout,*) "before gather",displ(0),displ(1)
+ call MPI_Gatherv(contlistpp_vdwi,ilist_pp_vdw,MPI_INTEGER,
+ & newcontlistpp_vdwi,i_ilist_pp_vdw,displ,MPI_INTEGER,
+ & king,FG_COMM,IERR)
+ call MPI_Gatherv(contlistpp_vdwj,ilist_pp_vdw,MPI_INTEGER,
+ & newcontlistpp_vdwj,i_ilist_pp_vdw,displ,MPI_INTEGER,
+ & king,FG_COMM,IERR)
+ call MPI_Bcast(g_ilist_pp_vdw,1,MPI_INT,king,FG_COMM,IERR)
+! write(iout,*) "before bcast",g_ilist_sc
+! call MPI_Bcast(g_ilist_sc,1,MPI_INT,king,FG_COMM)
+ call MPI_Bcast(newcontlistpp_vdwi,g_ilist_pp_vdw,MPI_INT,king,
+ & FG_COMM,IERR)
+ call MPI_Bcast(newcontlistpp_vdwj,g_ilist_pp_vdw,MPI_INT,king,
+ & FG_COMM,IERR)
+
+! call MPI_Bcast(g_ilist_sc,1,MPI_INT,king,FG_COMM)
+
+ else
+#endif
+ g_ilist_pp_vdw=ilist_pp_vdw
+
+ do i=1,ilist_pp_vdw
+ newcontlistpp_vdwi(i)=contlistpp_vdwi(i)
+ newcontlistpp_vdwj(i)=contlistpp_vdwj(i)
+ enddo
+#ifdef MPI
+ endif
+#endif
+ call int_bounds(g_ilist_pp_vdw,g_listpp_vdw_start,
+ & g_listpp_vdw_end)
+ if (fg_rank.eq.0 .and. (me.eq.king.or.out1file) .and. energy_dec)
+ &write (iout,'(a30,i10,a,i4)') "Number of p-p VDW interactions",
+ & g_ilist_pp_vdw," per residue on average",g_ilist_pp_vdw/nres
+#ifdef DEBUG
+ write (iout,*) "g_listpp_vdw_start",g_listpp_vdw_start,
+ & "g_listpp_vdw_end",g_listpp_vdw_end
+ write (iout,*) "make_pp_vdw_inter_list: after GATHERV",
+ & g_ilist_pp_vdw
+ do i=1,g_ilist_pp_vdw
+ write (iout,*) i,newcontlistpp_vdwi(i),newcontlistpp_vdwj(i)
+ enddo
+#endif
+ return
+ end
+!-----------------------------------------------------------------------------
subroutine make_pp_inter_list
implicit none
include "DIMENSIONS"
include 'mpif.h'
include "COMMON.SETUP"
#endif
+ include "COMMON.CONTROL"
include "COMMON.CHAIN"
include "COMMON.INTERACT"
include "COMMON.SPLITELE"
& xmedi,ymedi,zmedi
double precision dx_normi,dy_normi,dz_normi,dxj,dyj,dzj,
& dx_normj,dy_normj,dz_normj
- integer contlistppi(200*maxres),contlistppj(200*maxres)
+ integer contlistppi(maxint_res*maxres),
+ & contlistppj(maxint_res*maxres)
! integer :: newcontlistppi(200*nres),newcontlistppj(200*nres)
integer i,j,itypi,itypj,subchap,xshift,yshift,zshift,iint,
& ilist_pp,g_ilist_pp
enddo
enddo
- if (sqrt(dist_init).le.(r_cut_int+r_buff_list)) then
+ if (dsqrt(dist_init).le.(r_cut_int+r_buff_list)) then
! Here the list is created
ilist_pp=ilist_pp+1
! this can be substituted by cantor and anti-cantor
call MPI_Reduce(ilist_pp,g_ilist_pp,1,
& MPI_INTEGER,MPI_SUM,king,FG_COMM,IERR)
+c write (iout,*) "After reduce ierr",ierr
+ if (fg_rank.eq.0.and.g_ilist_pp.gt.maxres*maxint_res) then
+ if ((me.eq.king.or.out1file).and.energy_dec) then
+ write (iout,*) "Too many pp interactions",
+ & g_ilist_pp," only",maxres*maxint_res," allowed."
+ write (iout,*) "Specify a smaller r_cut_int and resubmit"
+ call flush(iout)
+ endif
+ write (*,*) "Processor:",me,": Too many pp interactions",
+ & g_ilist_pp," only",maxres*maxint_res," allowed."
+ write (*,*) "Specify a smaller r_cut_int and resubmit"
+ call MPI_Abort(MPI_COMM_WORLD,ierr)
+ endif
! write(iout,*) "before bcast",g_ilist_sc
call MPI_Gather(ilist_pp,1,MPI_INTEGER,
& i_ilist_pp,1,MPI_INTEGER,king,FG_COMM,IERR)
+c write (iout,*) "After gather ierr",ierr
displ(0)=0
do i=1,nfgtasks-1,1
displ(i)=i_ilist_pp(i-1)+displ(i-1)
call MPI_Gatherv(contlistppi,ilist_pp,MPI_INTEGER,
& newcontlistppi,i_ilist_pp,displ,MPI_INTEGER,
& king,FG_COMM,IERR)
+c write (iout,*) "After gatherb ierr",ierr
call MPI_Gatherv(contlistppj,ilist_pp,MPI_INTEGER,
& newcontlistppj,i_ilist_pp,displ,MPI_INTEGER,
& king,FG_COMM,IERR)
+c write (iout,*) "After gatherb ierr",ierr
call MPI_Bcast(g_ilist_pp,1,MPI_INT,king,FG_COMM,IERR)
! write(iout,*) "before bcast",g_ilist_sc
! call MPI_Bcast(g_ilist_sc,1,MPI_INT,king,FG_COMM)
+c write (iout,*) "After bcast ierr",ierr
call MPI_Bcast(newcontlistppi,g_ilist_pp,MPI_INT,king,FG_COMM,
& IERR)
+c write (iout,*) "After bcast ierr",ierr
call MPI_Bcast(newcontlistppj,g_ilist_pp,MPI_INT,king,FG_COMM,
& IERR)
+c write (iout,*) "After bcast ierr",ierr
! call MPI_Bcast(g_ilist_sc,1,MPI_INT,king,FG_COMM)
endif
#endif
call int_bounds(g_ilist_pp,g_listpp_start,g_listpp_end)
+ if (fg_rank.eq.0 .and. (me.eq.king.or.out1file) .and. energy_dec)
+ & write (iout,'(a30,i10,a,i4)') "Number of p-p interactions",
+ & g_ilist_pp," per residue on average",g_ilist_pp/nres
#ifdef DEBUG
- write (iout,*) "after MPIREDUCE",g_ilist_pp
+ write (iout,*) "make_pp_inter_list: after GATHERV",g_ilist_pp
do i=1,g_ilist_pp
write (iout,*) i,newcontlistppi(i),newcontlistppj(i)
enddo
projects / unres.git / blobdiff