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(2000*maxres),contlistj(2000*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(2000*maxres),contlistscpj(2000*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(2000*maxres),contlistscpj_f(2000*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
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 contlistpp_vdwi(2000*maxres),contlistpp_vdwj(2000*maxres)
+ 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
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_vdw=ilist_pp_vdw+1
! this can be substituted by cantor and anti-cantor
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)
#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,*) "after MPIREDUCE",g_ilist_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)
enddo
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(2000*maxres),contlistppj(2000*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