! print *,"START make_SC"
#ifdef DEBUG
write (iout,*) "make_SCSC_inter_list maxint_res",maxint_res
+ write (iout,*) "iatsc_s",iatsc_s," iatsc_e",iatsc_e
#endif
r_buff_list=5.0d0
ilist_sc=0
#ifdef MPI
#ifdef DEBUG
write (iout,*) "before MPIREDUCE",ilist_sc
- do i=1,ilist_sc
- write (iout,*) i,contlisti(i),contlistj(i)
- enddo
+c do i=1,ilist_sc
+c write (iout,*) i,contlisti(i),contlistj(i)
+c enddo
#endif
if (nfgtasks.gt.1)then
write (iout,*) i,newcontlisti(i),newcontlistj(i)
enddo
#endif
- call int_bounds(g_ilist_sc,g_listscsc_start,g_listscsc_end)
+ call int_bounds(g_ilist_sc,g_listscsc_start,g_listscsc_end)
+#ifdef DEBUG
+ write (iout,*) "g_listscsc_start",g_listscsc_start,
+ & "g_listscsc_end",g_listscsc_end
return
+#endif
end
-!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
+!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
+ subroutine make_SCSC_inter_list_RESPA
+ 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 dist_init, dist_temp,r_buff_list
+ integer contlisti_long(maxint_res*maxres),
+ & contlisti_short(maxint_res*maxres),
+ & contlistj_long(maxint_res*maxres),
+ & contlistj_short(maxint_res*maxres)
+! integer :: newcontlisti(200*nres),newcontlistj(200*nres)
+ integer i,j,itypi,itypj,subchap,xshift,yshift,zshift,iint,
+ & ilist_sc_long,g_ilist_sc_long,ilist_sc_short,g_ilist_sc_short
+ integer displ(0:max_fg_procs),i_ilist_sc_long(0:max_fg_procs),
+ & i_ilist_sc_short(0:max_fg_procs),ierr
+ logical lprn /.false./
+ double precision boxshift
+ double precision d_scale,r_respa_buf
+! print *,"START make_SC"
+#ifdef DEBUG
+ write (iout,*) "make_SCSC_inter_list maxint_res",maxint_res
+ write (iout,*) "iatsc_s",iatsc_s," iatsc_e",iatsc_e
+#endif
+ r_buff_list=5.0d0
+ r_respa_buf=rlamb
+ ilist_sc_long=0
+ ilist_sc_short=0
+ do i=iatsc_s,iatsc_e
+ itypi=iabs(itype(i))
+ if (itypi.eq.ntyp1) cycle
+ xi=c(1,nres+i)
+ yi=c(2,nres+i)
+ zi=c(3,nres+i)
+ call to_box(xi,yi,zi)
+ do iint=1,nint_gr(i)
+ do j=istart(i,iint),iend(i,iint)
+ itypj=iabs(itype(j))
+ if (itypj.eq.ntyp1) cycle
+ xj=c(1,nres+j)
+ yj=c(2,nres+j)
+ zj=c(3,nres+j)
+ call to_box(xj,yj,zj)
+ xj=boxshift(xj-xi,boxxsize)
+ yj=boxshift(yj-yi,boxysize)
+ zj=boxshift(zj-zi,boxzsize)
+ dist_init=dsqrt(xj*xj+yj*yj+zj*zj)
+! r_buff_list is a read value for a buffer
+ if (dist_init.le.(r_cut_int+r_buff_list)) then
+! Here the list is created
+ d_scale=dist_init/sigmaii(itypi,itypj)
+ if (d_scale.le.r_cut_respa+r_respa_buf) then
+ ilist_sc_short=ilist_sc_short+1
+ contlisti_short(ilist_sc_short)=i
+ contlistj_short(ilist_sc_short)=j
+ endif
+ if (d_scale.gt.r_cut_respa-rlamb-r_respa_buf) then
+ ilist_sc_long=ilist_sc_long+1
+! this can be substituted by cantor and anti-cantor
+ contlisti_long(ilist_sc_long)=i
+ contlistj_long(ilist_sc_long)=j
+ endif
+ endif
+ enddo
+ enddo
+ enddo
+#ifdef MPI
+#ifdef DEBUG
+ write (iout,*) "before MPIREDUCE ilist_sc_long",ilist_sc_long
+c do i=1,ilist_sc_long
+c write (iout,*) i,contlisti_long(i),contlistj_long(i)
+c enddo
+ write (iout,*) "before MPIREDUCE ilist_sc_short",ilist_sc_short
+c do i=1,ilist_sc_short
+c write (iout,*) i,contlisti_short(i),contlistj_short(i)
+c enddo
+#endif
+ if (nfgtasks.gt.1)then
+
+ call MPI_Reduce(ilist_sc_long,g_ilist_sc_long,1,
+ & MPI_INTEGER,MPI_SUM,king,FG_COMM,IERR)
+ call MPI_Reduce(ilist_sc_short,g_ilist_sc_short,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_long.gt.maxres*maxint_res .or.
+ & g_ilist_sc_short.gt.maxres*maxint_res)) then
+ if ((me.eq.king.or.out1file).and.energy_dec) then
+ write (iout,*) "Too many SCSC interactions",
+ & g_ilist_sc_long,g_ilist_sc_short,
+ & " only",maxres*maxint_res," allowed."
+ write (iout,*) "Specify a smaller r_cut_int and resubmit"
+ call flush(iout)
+ endif
+ write (*,*) "Processor:",me,": Too many SCSC interactions",
+ & g_ilist_sc_long+g_ilist_sc_short," only",
+ & 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_long
+ call MPI_Gather(ilist_sc_long,1,MPI_INTEGER,
+ & i_ilist_sc_long,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_long(i-1)+displ(i-1)
+ enddo
+! write(iout,*) "before gather",displ(0),displ(1)
+ call MPI_Gatherv(contlisti_long,ilist_sc_long,MPI_INTEGER,
+ & newcontlisti_long,i_ilist_sc_long,displ,MPI_INTEGER,
+ & king,FG_COMM,IERR)
+c write (iout,*) "SCSC after gatherv ierr",ierr
+ call MPI_Gatherv(contlistj_long,ilist_sc_long,MPI_INTEGER,
+ & newcontlistj_long,i_ilist_sc_long,displ,MPI_INTEGER,
+ & king,FG_COMM,IERR)
+ call MPI_Bcast(g_ilist_sc_long,1,MPI_INT,king,FG_COMM,IERR)
+c write (iout,*) "SCSC bcast reduce ierr",ierr
+! write(iout,*) "before bcast",g_ilist_sc_long
+! call MPI_Bcast(g_ilist_sc,1,MPI_INT,king,FG_COMM)
+ call MPI_Bcast(newcontlisti_long,g_ilist_sc_long,MPI_INT,king,
+ & FG_COMM,IERR)
+c write (iout,*) "SCSC bcast reduce ierr",ierr
+ call MPI_Bcast(newcontlistj_long,g_ilist_sc_long,MPI_INT,king,
+ & FG_COMM,IERR)
+c write (iout,*) "SCSC after bcast ierr",ierr
+! write(iout,*) "before gather",displ(0),displ(1)
+c write(iout,*) "before bcast",g_ilist_sc_short
+ call MPI_Gather(ilist_sc_short,1,MPI_INTEGER,
+ & i_ilist_sc_short,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_short(i-1)+displ(i-1)
+ enddo
+! write(iout,*) "before gather",displ(0),displ(1)
+ call MPI_Gatherv(contlisti_short,ilist_sc_short,MPI_INTEGER,
+ & newcontlisti_short,i_ilist_sc_short,displ,MPI_INTEGER,
+ & king,FG_COMM,IERR)
+c write (iout,*) "SCSC after gatherv ierr",ierr
+ call MPI_Gatherv(contlistj_short,ilist_sc_short,MPI_INTEGER,
+ & newcontlistj_short,i_ilist_sc_short,displ,MPI_INTEGER,
+ & king,FG_COMM,IERR)
+ call MPI_Bcast(g_ilist_sc_short,1,MPI_INT,king,FG_COMM,IERR)
+c write (iout,*) "SCSC bcast reduce ierr",ierr
+! write(iout,*) "before bcast",g_ilist_sc_short
+! call MPI_Bcast(g_ilist_sc,1,MPI_INT,king,FG_COMM)
+ call MPI_Bcast(newcontlisti_short,g_ilist_sc_short,MPI_INT,king,
+ & FG_COMM,IERR)
+c write (iout,*) "SCSC bcast reduce ierr",ierr
+ call MPI_Bcast(newcontlistj_short,g_ilist_sc_short,MPI_INT,king,
+ ^ FG_COMM,IERR)
+c write (iout,*) "SCSC after bcast ierr",ierr
+ else
+#endif
+ g_ilist_sc_long=ilist_sc_long
+
+ do i=1,ilist_sc_long
+ newcontlisti_long(i)=contlisti_long(i)
+ newcontlistj_long(i)=contlistj_long(i)
+ enddo
+
+ g_ilist_sc_short=ilist_sc_short
+
+ do i=1,ilist_sc_short
+ newcontlisti_short(i)=contlisti_short(i)
+ newcontlistj_short(i)=contlistj_short(i)
+ enddo
+#ifdef MPI
+ endif
+#endif
+ if (fg_rank.eq.0 .and. (me.eq.king.or.out1file) .and. energy_dec)
+ & write (iout,'(a30,2i10,a,2i4)')
+ & "Number of long- and short-range SC-SC interactions",
+ & g_ilist_sc_long,g_ilist_sc_short," per residue on average",
+ & g_ilist_sc_long/nres,g_ilist_sc_short/nres
+#ifdef DEBUG
+ write (iout,*)
+ & "make_SCSC_inter_list: g_ilist_sc_long after GATHERV",
+ & g_ilist_sc_long
+ write (iout,*) "List of long-range SCSC interactions"
+ do i=1,g_ilist_sc_long
+ write (iout,*) i,newcontlisti_long(i),newcontlistj_long(i)
+ enddo
+ write (iout,*)
+ & "make_SCSC_inter_list: g_ilist_sc_short after GATHERV",
+ & g_ilist_sc_short
+ write (iout,*) "List of short-range SCSC interactions"
+ do i=1,g_ilist_sc_short
+ write (iout,*) i,newcontlisti_short(i),newcontlistj_short(i)
+ enddo
+#endif
+ call int_bounds(g_ilist_sc_long,g_listscsc_start_long,
+ & g_listscsc_end_long)
+ call int_bounds(g_ilist_sc_short,g_listscsc_start_short,
+ & g_listscsc_end_short)
+#ifdef DEBUG
+ write (iout,*) "g_list_sc_start",g_listscsc_start_long,
+ & "g_list_sc_end",g_listscsc_end_long
+ write (iout,*)"g_list_sc_start_short",g_listscsc_start_short,
+ & "g_list_sc_end_short",g_listscsc_end_short
+#endif
+ return
+ end
+!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
subroutine make_SCp_inter_list
implicit none
include "DIMENSIONS"
write (iout,*) "make_SCp_inter_list maxint_res",maxint_res
#endif
r_buff_list=5.0
- ilist_scp=0
- ilist_scp_first=0
+ ilist_scp=0
+ ilist_scp_first=0
do i=iatscp_s,iatscp_e
if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1) cycle
xi=0.5D0*(c(1,i)+c(1,i+1))
! enddo
#endif
call int_bounds(g_ilist_scp,g_listscp_start,g_listscp_end)
+#ifdef DEBUG
+ write (iout,*) "g_listscp_start",g_listscp_start,
+ & "g_listscp_end",g_listscp_end
+#endif
+ return
+ end
+!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
+ subroutine make_SCp_inter_list_RESPA
+ 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 dist_init, dist_temp,r_buff_list
+ integer contlistscpi_long(2*maxint_res*maxres),
+ & contlistscpi_short(2*maxint_res*maxres),
+ & contlistscpj_long(2*maxint_res*maxres),
+ & contlistscpj_short(2*maxint_res*maxres)
+! integer :: newcontlistscpi(200*nres),newcontlistscpj(200*nres)
+ integer i,j,iteli,itypj,subchap,xshift,yshift,zshift,iint,
+ & ilist_scp_long,ilist_scp_short,g_ilist_scp_long,g_ilist_scp_short
+ integer displ(0:max_fg_procs),i_ilist_scp_long(0:max_fg_procs),
+ & i_ilist_scp_short(0:max_fg_procs),ierr
+c integer contlistscpi_f(2*maxint_res*maxres),
+c & contlistscpj_f(2*maxint_res*maxres)
+ double precision boxshift
+ double precision d_scale,r_respa_buf
+! print *,"START make_SC"
+#ifdef DEBUG
+ write (iout,*) "make_SCp_inter_list maxint_res",maxint_res
+#endif
+ r_buff_list=5.0
+ r_respa_buf=rlamb
+ ilist_scp_long=0
+ ilist_scp_short=0
+ do i=iatscp_s,iatscp_e
+ if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1) cycle
+ xi=0.5D0*(c(1,i)+c(1,i+1))
+ yi=0.5D0*(c(2,i)+c(2,i+1))
+ zi=0.5D0*(c(3,i)+c(3,i+1))
+ call to_box(xi,yi,zi)
+ iteli=itel(i)
+ do iint=1,nscp_gr(i)
+ do j=iscpstart(i,iint),iscpend(i,iint)
+ itypj=iabs(itype(j))
+ if (itypj.eq.ntyp1) cycle
+! Uncomment following three lines for SC-p interactions
+! xj=c(1,nres+j)-xi
+! yj=c(2,nres+j)-yi
+! zj=c(3,nres+j)-zi
+! Uncomment following three lines for Ca-p interactions
+! xj=c(1,j)-xi
+! yj=c(2,j)-yi
+! zj=c(3,j)-zi
+ xj=c(1,j)
+ yj=c(2,j)
+ zj=c(3,j)
+ call to_box(xj,yj,zj)
+ xj=boxshift(xj-xi,boxxsize)
+ yj=boxshift(yj-yi,boxysize)
+ zj=boxshift(zj-zi,boxzsize)
+ dist_init=dsqrt(xj*xj+yj*yj+zj*zj)
+! r_buff_list is a read value for a buffer
+ if (dist_init.le.(r_cut_int+r_buff_list)) then
+ d_scale=dist_init/rscp(itypj,iteli)
+ if (d_scale.le.r_cut_respa+r_respa_buf) then
+! Here the list is created
+ ilist_scp_short=ilist_scp_short+1
+ contlistscpi_short(ilist_scp_short)=i
+ contlistscpj_short(ilist_scp_short)=j
+ endif
+ if (d_scale.gt.r_cut_respa-rlamb-r_respa_buf) then
+! this can be substituted by cantor and anti-cantor
+ ilist_scp_long=ilist_scp_long+1
+ contlistscpi_long(ilist_scp_long)=i
+ contlistscpj_long(ilist_scp_long)=j
+ endif
+ endif
+ enddo
+ enddo
+ enddo
+#ifdef MPI
+#ifdef DEBUG
+ write (iout,*) "before MPIREDUCE",ilist_scp_long,ilist_scp_short
+ write (iout,*) "Long-range scp interaction list"
+ do i=1,ilist_scp_long
+ write (iout,*) i,contlistscpi_long(i),contlistscpj_long(i)
+ enddo
+ write (iout,*) "Short-range scp interaction list"
+ do i=1,ilist_scp_short
+ write (iout,*) i,contlistscpi_short(i),contlistscpj_short(i)
+ enddo
+#endif
+ if (nfgtasks.gt.1)then
+
+ call MPI_Reduce(ilist_scp_long,g_ilist_scp_long,1,
+ & MPI_INTEGER,MPI_SUM,king,FG_COMM,IERR)
+ call MPI_Reduce(ilist_scp_short,g_ilist_scp_short,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_long.gt.
+ & 2*maxres*maxint_res .or. g_ilist_scp_short.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_long+g_ilist_scp_short," 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_long+g_ilist_scp_short," 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_long,1,MPI_INTEGER,
+ & i_ilist_scp_long,1,MPI_INTEGER,king,FG_COMM,IERR)
+ call MPI_Gather(ilist_scp_short,1,MPI_INTEGER,
+ & i_ilist_scp_short,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_long(i-1)+displ(i-1)
+ enddo
+! write(iout,*) "before gather",displ(0),displ(1)
+ call MPI_Gatherv(contlistscpi_long,ilist_scp_long,MPI_INTEGER,
+ & newcontlistscpi_long,i_ilist_scp_long,displ,MPI_INTEGER,
+ & king,FG_COMM,IERR)
+c write (iout,*) "SCp after gatherv ierr",ierr
+ call MPI_Gatherv(contlistscpj_long,ilist_scp_long,MPI_INTEGER,
+ & newcontlistscpj_long,i_ilist_scp_long,displ,MPI_INTEGER,
+ & king,FG_COMM,IERR)
+c write (iout,*) "SCp after gatherv ierr",ierr
+ call MPI_Bcast(g_ilist_scp_long,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_long,g_ilist_scp_long,MPI_INT,
+ & king,FG_COMM,IERR)
+c write (iout,*) "SCp after bcast ierr",ierr
+ call MPI_Bcast(newcontlistscpj_long,g_ilist_scp_long,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)
+ displ(0)=0
+ do i=1,nfgtasks-1,1
+ displ(i)=i_ilist_scp_short(i-1)+displ(i-1)
+ enddo
+! write(iout,*) "before gather",displ(0),displ(1)
+ call MPI_Gatherv(contlistscpi_short,ilist_scp_short,MPI_INTEGER,
+ & newcontlistscpi_short,i_ilist_scp_short,displ,MPI_INTEGER,
+ & king,FG_COMM,IERR)
+c write (iout,*) "SCp after gatherv ierr",ierr
+ call MPI_Gatherv(contlistscpj_short,ilist_scp_short,MPI_INTEGER,
+ & newcontlistscpj_short,i_ilist_scp_short,displ,MPI_INTEGER,
+ & king,FG_COMM,IERR)
+c write (iout,*) "SCp after gatherv ierr",ierr
+ call MPI_Bcast(g_ilist_scp_short,1,MPI_INT,king,FG_COMM,IERR)
+ call MPI_Bcast(newcontlistscpi_short,g_ilist_scp_short,MPI_INT,
+ & king,FG_COMM,IERR)
+c write (iout,*) "SCp after bcast ierr",ierr
+ call MPI_Bcast(newcontlistscpj_short,g_ilist_scp_short,MPI_INT,
+ & king,FG_COMM,IERR)
+ else
+#endif
+ g_ilist_scp_long=ilist_scp_long
+
+ do i=1,ilist_scp_long
+ newcontlistscpi_long(i)=contlistscpi_long(i)
+ newcontlistscpj_long(i)=contlistscpj_long(i)
+ enddo
+ g_ilist_scp_short=ilist_scp_short
+
+ do i=1,ilist_scp_short
+ newcontlistscpi_short(i)=contlistscpi_short(i)
+ newcontlistscpj_short(i)=contlistscpj_short(i)
+ enddo
+#ifdef MPI
+ endif
+#endif
+ if (fg_rank.eq.0 .and. (me.eq.king.or.out1file) .and. energy_dec)
+ &then
+ write (iout,'(a30,i10,a,i4)')
+ & "Number of long-range SC-p interactions",
+ & g_ilist_scp_long," per residue on average",g_ilist_scp_long/nres
+ write (iout,'(a30,i10,a,i4)')
+ & "Number of short-range SC-p interactions",
+ &g_ilist_scp_short," per residue on average",g_ilist_scp_short/nres
+ endif
+#ifdef DEBUG
+ write (iout,*) "make_SCp_inter_list: after GATHERV long-range",
+ & g_ilist_scp_long
+ do i=1,g_ilist_scp_long
+ write (iout,*) i,newcontlistscpi_long(i),newcontlistscpj_long(i)
+ enddo
+ write (iout,*) "make_SCp_inter_list: after GATHERV short-range",
+ & g_ilist_scp_short
+ do i=1,g_ilist_scp_short
+ write (iout,*) i,newcontlistscpi_short(i),
+ & newcontlistscpj_short(i)
+ enddo
+#endif
+ call int_bounds(g_ilist_scp_long,g_listscp_start_long,
+ & g_listscp_end_long)
+ call int_bounds(g_ilist_scp_short,g_listscp_start_short,
+ & g_listscp_end_short)
+ if (fg_rank.eq.0 .and. (me.eq.king.or.out1file) .and. energy_dec)
+ &then
+ write (iout,*) "g_listscp_start",g_listscp_start_long,
+ & "g_listscp_end",g_listscp_end_long
+ write (iout,*)"g_listscp_start_short",g_listscp_start_short,
+ & "g_listscp_end_short",g_listscp_end_short
+ endif
return
end
!-----------------------------------------------------------------------------
- subroutine make_pp_vdw_inter_list
+ subroutine make_pp_vdw_inter_list_RESPA
implicit none
include "DIMENSIONS"
#ifdef MPI
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)
+ double precision dxj,dyj,dzj
+ integer contlistpp_vdwi_short(maxint_res*maxres),
+ & contlistpp_vdwj_short(maxint_res*maxres)
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
+ & ilist_pp_vdw_short,g_ilist_pp_vdw_short
+ integer displ(0:max_fg_procs),
+ & i_ilist_pp_vdw_short(0:max_fg_procs),ierr
! print *,"START make_SC"
+ double precision boxshift
+ double precision d_scale,r_respa_buf
#ifdef DEBUG
write (iout,*) "make_pp_vdw_inter_list"
#endif
- ilist_pp_vdw=0
+ ilist_pp_vdw_short=0
r_buff_list=5.0
+ r_respa_buf=rlamb
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
+ call to_box(xmedi,ymedi,zmedi)
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
+ call to_box(xj,yj,zj)
+ xj=boxshift(xj-xmedi,boxxsize)
+ yj=boxshift(yj-ymedi,boxysize)
+ zj=boxshift(zj-zmedi,boxzsize)
+ dist_init=dsqrt(xj*xj+yj*yj+zj*zj)
- if (dsqrt(dist_init).le.(r_cut_int+r_buff_list)) then
+ if (dist_init.le.(r_cut_int+r_buff_list)) then
+ d_scale=dist_init/rpp(itel(i),itel(j))
+ if (d_scale.le.r_cut_respa+r_respa_buf) then
! Here the list is created
- ilist_pp_vdw=ilist_pp_vdw+1
+ ilist_pp_vdw_short=ilist_pp_vdw_short+1
! this can be substituted by cantor and anti-cantor
- contlistpp_vdwi(ilist_pp_vdw)=i
- contlistpp_vdwj(ilist_pp_vdw)=j
+ contlistpp_vdwi_short(ilist_pp_vdw_short)=i
+ contlistpp_vdwj_short(ilist_pp_vdw_short)=j
+ endif
endif
- enddo
- enddo
+ 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)
+ write (iout,*) "before MPIREDUCE longrange",ilist_pp_vdw_long
+ do i=1,ilist_pp_vdw_long
+ write (iout,*) i,contlistpp_vdwi_long(i),contlistpp_vdwj_long(i)
+ enddo
+ write (iout,*) "before MPIREDUCE shortrange",ilist_pp_vdw_short
+ do i=1,ilist_pp_vdw_short
+ write (iout,*) i,contlistpp_vdwi_short(i),
+ & contlistpp_vdwj_short(i)
enddo
#endif
if (nfgtasks.gt.1)then
- call MPI_Reduce(ilist_pp_vdw,g_ilist_pp_vdw,1,
+ call MPI_Reduce(ilist_pp_vdw_short,g_ilist_pp_vdw_short,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 (fg_rank.eq.0.and.g_ilist_pp_vdw_short.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."
+ & g_ilist_pp_vdw_short," 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."
+ & g_ilist_pp_vdw_short," 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)
+ call MPI_Gather(ilist_pp_vdw_short,1,MPI_INTEGER,
+ & i_ilist_pp_vdw_short,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)
+ displ(i)=i_ilist_pp_vdw_short(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)
+ call MPI_Gatherv(contlistpp_vdwi_short,ilist_pp_vdw_short,
+ & MPI_INTEGER,newcontlistpp_vdwi_short,i_ilist_pp_vdw_short,displ,
+ & MPI_INTEGER,king,FG_COMM,IERR)
+ call MPI_Gatherv(contlistpp_vdwj_short,ilist_pp_vdw_short,
+ & MPI_INTEGER,newcontlistpp_vdwj_short,i_ilist_pp_vdw_short,displ,
+ & MPI_INTEGER,king,FG_COMM,IERR)
+ call MPI_Bcast(g_ilist_pp_vdw_short,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(newcontlistpp_vdwi_short,g_ilist_pp_vdw_short,
+ & MPI_INT,king,FG_COMM,IERR)
+ call MPI_Bcast(newcontlistpp_vdwj_short,g_ilist_pp_vdw_short,
+ & MPI_INT,king,FG_COMM,IERR)
! call MPI_Bcast(g_ilist_sc,1,MPI_INT,king,FG_COMM)
-
- else
+ else
#endif
- g_ilist_pp_vdw=ilist_pp_vdw
+ g_ilist_pp_vdw_short=ilist_pp_vdw_short
- do i=1,ilist_pp_vdw
- newcontlistpp_vdwi(i)=contlistpp_vdwi(i)
- newcontlistpp_vdwj(i)=contlistpp_vdwj(i)
+ do i=1,ilist_pp_vdw_short
+ newcontlistpp_vdwi_short(i)=contlistpp_vdwi_short(i)
+ newcontlistpp_vdwj_short(i)=contlistpp_vdwj_short(i)
enddo
#ifdef MPI
- endif
+ 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
+ if (fg_rank.eq.0 .and. (me.eq.king.or.out1file) .and. energy_dec)
+ &then
+ write (iout,*) "Number of short-range p-p VDW interactions",
+ & g_ilist_pp_vdw_short," per residue on average",
+ & g_ilist_pp_vdw_short/nres
+ endif
#ifdef DEBUG
- write (iout,*) "g_listpp_vdw_start",g_listpp_vdw_start,
- & "g_listpp_vdw_end",g_listpp_vdw_end
+ write (iout,*) "Short-range pp_vdw"
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)
+ & g_ilist_pp_vdw_short
+ do i=1,g_ilist_pp_vdw_short
+ write (iout,*) i,newcontlistpp_vdwi_short(i),
+ & newcontlistpp_vdwj_short(i)
enddo
#endif
+ call int_bounds(g_ilist_pp_vdw_short,g_listpp_vdw_start_short,
+ & g_listpp_vdw_end_short)
+ if (fg_rank.eq.0 .and. (me.eq.king.or.out1file) .and. energy_dec)
+ &then
+ write (iout,*)"g_listpp_vdw_start_short",
+ & g_listpp_vdw_start_short,
+ & "g_listpp_vdw_end_short",g_listpp_vdw_end_short
+ endif
return
end
!-----------------------------------------------------------------------------
! call MPI_Bcast(g_ilist_sc,1,MPI_INT,king,FG_COMM)
- else
+ else
#endif
g_ilist_pp=ilist_pp
do i=1,ilist_pp
- newcontlistppi(i)=contlistppi(i)
- newcontlistppj(i)=contlistppj(i)
+ newcontlistppi(i)=contlistppi(i)
+ newcontlistppj(i)=contlistppj(i)
enddo
#ifdef MPI
- endif
+ 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
write (iout,*) i,newcontlistppi(i),newcontlistppj(i)
enddo
#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)
+ &then
+ write (iout,*) "g_listpp_start",g_listpp_start,
+ & "g_listpp_end",g_listpp_end
+ endif
return
end
projects / unres.git / blobdiff