grad_shield_locbuf(3,maxcontsshi,-1:nres), &
grad_shield_sidebuf(3,maxcontsshi,-1:nres), &
grad_shieldbuf(3,-1:nres)
- integer ishield_listbuf(nres), &
- shield_listbuf(maxcontsshi,nres),k,j,i
+ integer ishield_listbuf(-1:nres), &
+ shield_listbuf(maxcontsshi,-1:nres),k,j,i
+
+! real(kind=8), dimension(:),allocatable:: fac_shieldbuf
+! real(kind=8), dimension(:,:,:),allocatable:: &
+! grad_shield_locbuf,grad_shield_sidebuf
+! real(kind=8), dimension(:,:),allocatable:: &
+! grad_shieldbuf
+! integer, dimension(:),allocatable:: &
+! ishield_listbuf
+! integer, dimension(:,:),allocatable:: shield_listbuf
+! integer :: k,j,i
+! if (.not.allocated(fac_shieldbuf)) then
+! allocate(fac_shieldbuf(nres))
+! allocate(grad_shield_locbuf(3,maxcontsshi,-1:nres))
+! allocate(grad_shield_sidebuf(3,maxcontsshi,-1:nres))
+! allocate(grad_shieldbuf(3,-1:nres))
+! allocate(ishield_listbuf(nres))
+! allocate(shield_listbuf(maxcontsshi,nres))
+! endif
! print*,"ETOTAL Processor",fg_rank," absolute rank",myrank,
! & " nfgtasks",nfgtasks
! print *,"Processor",myrank," BROADCAST iorder"
! FG master sets up the WEIGHTS_ array which will be broadcast to the
! FG slaves as WEIGHTS array.
- weights_(1)=wsc
+ ! weights_(1)=wsc
weights_(2)=wscp
weights_(3)=welec
weights_(4)=wcorr
! shielding effect
if (shield_mode.eq.2) then
call set_shield_fac2
- endif
+
if (nfgtasks.gt.1) then
+!#define DEBUG
+#ifdef DEBUG
+ write(iout,*) "befor reduce fac_shield reduce"
+ do i=1,nres
+ write(2,*) "fac",itype(i,1),fac_shield(i),grad_shield(1,i)
+ write(2,*) "list", shield_list(1,i),ishield_list(i), &
+ grad_shield_side(1,1,i),grad_shield_loc(1,1,i)
+ enddo
+#endif
+ do i=1,nres
+ ishield_listbuf(i)=0
+! fac_shieldbuf(i)=0.0d0
+ enddo
call MPI_Allgatherv(fac_shield(ivec_start), &
ivec_count(fg_rank1), &
MPI_DOUBLE_PRECISION,fac_shieldbuf(1),ivec_count(0), &
MPI_I50,shield_listbuf(1,1),ivec_count(0), &
ivec_displ(0), &
MPI_I50,FG_COMM,IERROR)
+! write(2,*) "After I50"
+! call flush(iout)
call MPI_Allgatherv(ishield_list(ivec_start), &
ivec_count(fg_rank1), &
MPI_INTEGER,ishield_listbuf(1),ivec_count(0), &
ivec_displ(0), &
MPI_INTEGER,FG_COMM,IERROR)
+
call MPI_Allgatherv(grad_shield(1,ivec_start), &
ivec_count(fg_rank1), &
- MPI_UYZ,grad_shieldbuf(1,1),ivec_count(0), &
+ MPI_D50,grad_shieldbuf(1,1),ivec_count(0), &
ivec_displ(0), &
- MPI_UYZ,FG_COMM,IERROR)
+ MPI_D50,FG_COMM,IERROR)
call MPI_Allgatherv(grad_shield_side(1,1,ivec_start), &
ivec_count(fg_rank1), &
MPI_SHI,grad_shield_sidebuf(1,1,1),ivec_count(0), &
MPI_SHI,grad_shield_locbuf(1,1,1),ivec_count(0), &
ivec_displ(0), &
MPI_SHI,FG_COMM,IERROR)
+! write(2,*) "After MPI_SHI"
+ call flush(iout)
+
do i=1,nres
fac_shield(i)=fac_shieldbuf(i)
ishield_list(i)=ishield_listbuf(i)
+! write(iout,*) i,fac_shield(i)
do j=1,3
grad_shield(j,i)=grad_shieldbuf(j,i)
enddo !j
do j=1,ishield_list(i)
+ write (iout,*) "ishild", ishield_list(i),i
shield_list(j,i)=shield_listbuf(j,i)
do k=1,3
grad_shield_loc(k,j,i)=grad_shield_locbuf(k,j,i)
enddo !j
enddo !i
endif
-
+#ifdef DEBUG
+ write(iout,*) "after reduce fac_shield reduce"
+ do i=1,nres
+ write(2,*) "fac",itype(i,1),fac_shield(i),grad_shield(1,i)
+ write(2,*) "list", shield_list(1,i),ishield_list(i), &
+ grad_shield_side(1,1,i),grad_shield_loc(1,1,i)
+ enddo
+#endif
+!#undef DEBUG
+ endif
.or. wcorr4.gt.0.0d0 .or. wcorr5.gt.0.d0 &
.or. wcorr6.gt.0.0d0 .or. wturn6.gt.0.0d0 ) then
#endif
-! print *,"just befor eelec call"
+ write(iout,*),"just befor eelec call"
call eelec(ees,evdw1,eel_loc,eello_turn3,eello_turn4)
-! write (iout,*) "ELEC calc"
+ write (iout,*) "ELEC calc"
else
ees=0.0d0
evdw1=0.0d0
! Calculate excluded-volume interaction energy between peptide groups
! and side chains.
!
-!elwrite(iout,*) "in etotal calc exc;luded",ipot
+ write(iout,*) "in etotal calc exc;luded",ipot
if (ipot.lt.6) then
if(wscp.gt.0d0) then
! write (iout,*) "Soft-sphere SCP potential"
call escp_soft_sphere(evdw2,evdw2_14)
endif
-! write(iout,*) "in etotal before ebond",ipot
+ write(iout,*) "in etotal before ebond",ipot
!
! Calculate the bond-stretching energy
!
call ebond(estr)
! print *,"EBOND",estr
-! write(iout,*) "in etotal afer ebond",ipot
+ write(iout,*) "in etotal afer ebond",ipot
!
! Calculate the disulfide-bridge and other energy and the contributions
edihcnstr=0
endif
! print *,"Processor",myrank," computed Utor"
+
!
! 6/23/01 Calculate double-torsional energy
!
else
esccor=0.0d0
endif
+
+ write(iout,*) "before multibody"
! print *,"Processor",myrank," computed Usccorr"
!
! 12/1/95 Multi-body terms
!
n_corr=0
n_corr1=0
+ call flush(iout)
if ((wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0 &
.or. wturn6.gt.0.0d0) .and. ipot.lt.6) then
call multibody_eello(ecorr,ecorr5,ecorr6,eturn6,n_corr,n_corr1)
call multibody_hb(ecorr,ecorr5,ecorr6,n_corr,n_corr1)
!d write (iout,*) "multibody_hb ecorr",ecorr
endif
-!elwrite(iout,*) "afeter multibody hb"
-
+ write(iout,*) "afeter multibody hb"
+
! print *,"Processor",myrank," computed Ucorr"
!
! If performing constraint dynamics, call the constraint energy
Uconst_back=0.0d0
endif
call flush(iout)
-! write(iout,*) "after Econstr"
+ write(iout,*) "after Econstr"
if (wliptran.gt.0) then
! print *,"PRZED WYWOLANIEM"
etube=0.0d0
endif
!--------------------------------------------------------
-! write (iout,*) "NRES_MOLEC(2),",nres_molec(2)
+ write (iout,*) "NRES_MOLEC(2),",nres_molec(2)
! print *,"before",ees,evdw1,ecorr
+! write(iout,*) ecorr_nucl,"ecorr_nucl",nres_molec(2)
if (nres_molec(2).gt.0) then
call ebond_nucl(estr_nucl)
call ebend_nucl(ebe_nucl)
call epp_nucl_sub(evdwpp,eespp)
call epsb(evdwpsb,eelpsb)
call esb(esbloc)
- call multibody_hb_nucl(ecorr_nucl,ecorr3_nucl,n_corr,n_corr1)
+! call multibody_hb_nucl(ecorr_nucl,ecorr3_nucl,n_corr,n_corr1)
else
etors_nucl=0.0d0
estr_nucl=0.0d0
+ ecorr3_nucl=0.0d0
ebe_nucl=0.0d0
evdwsb=0.0d0
eelsb=0.0d0
esbloc=0.0d0
+ evdwpsb=0.0d0
+ eelpsb=0.0d0
+ evdwpp=0.0d0
+ eespp=0.0d0
endif
+! write(iout,*) ecorr_nucl,"ecorr_nucl",nres_molec(2)
if (nfgtasks.gt.1) then
if (fg_rank.eq.0) then
call ecatcat(ecationcation)
#ifdef TIMING
time_sumene=time_sumene+MPI_Wtime()-time00
#endif
-!el call enerprint(energia)
+ call enerprint(energia)
!elwrite(iout,*)"finish etotal"
return
end subroutine etotal
lprn=.false.
! if (icall.eq.0) lprn=.false.
!el ind=0
+ dCAVdOM2=0.0d0
+ dGCLdOM2=0.0d0
+ dPOLdOM2=0.0d0
+ dCAVdOM1=0.0d0
+ dGCLdOM1=0.0d0
+ dPOLdOM1=0.0d0
+
+
do i=iatsc_s,iatsc_e
!C print *,"I am in EVDW",i
itypi=iabs(itype(i,1))
jj,jp,kk,j1,jp1,jjc,iii,nnn,iproc
! Set lprn=.true. for debugging
- lprn=.false.
+ lprn=.true.
#ifdef MPI
! maxconts=nres/4
if(.not.allocated(zapas)) allocate(zapas(max_dim,maxconts,nfgtasks))
!C write(2,*) "ivec",ivec_start,ivec_end
do i=1,nres
fac_shield(i)=0.0d0
+ ishield_list(i)=0
do j=1,3
grad_shield(j,i)=0.0d0
enddo
do i=ivec_start,ivec_end
!C do i=1,nres-1
!C if ((itype(i,1).eq.ntyp1).and.itype(i+1,1).eq.ntyp1) cycle
- ishield_list(i)=0
+! ishield_list(i)=0
if ((itype(i,1).eq.ntyp1).and.itype(i+1,1).eq.ntyp1) cycle
!Cif there two consequtive dummy atoms there is no peptide group between them
!C the line below has to be changed for FGPROC>1
allocate(gradpepcatx(3,-1:nres))
allocate(gradcatcat(3,-1:nres))
!(3,maxres)
- allocate(grad_shield_side(3,50,nres))
- allocate(grad_shield_loc(3,50,nres))
+ allocate(grad_shield_side(3,maxcontsshi,-1:nres))
+ allocate(grad_shield_loc(3,maxcontsshi,-1:nres))
! grad for shielding surroing
allocate(gloc(0:maxvar,0:2))
allocate(gloc_x(0:maxvar,2))
! allocate(newihpb(nss),newjhpb(nss))
!(maxdim)
! endif
- allocate(ishield_list(nres))
- allocate(shield_list(50,nres))
+ allocate(ishield_list(-1:nres))
+ allocate(shield_list(maxcontsshi,-1:nres))
allocate(dyn_ss_mask(nres))
- allocate(fac_shield(nres))
+ allocate(fac_shield(-1:nres))
allocate(enetube(nres*2))
allocate(enecavtube(nres*2))
projects / unres4.git / commitdiff