include 'COMMON.VAR'
include 'COMMON.LOCAL'
include 'COMMON.MD'
+ include 'COMMON.CONTROL'
+ include 'COMMON.SHIELD'
c write(iout,'(a,i2)')'Calling etotal_long ipot=',ipot
if (modecalc.eq.12.or.modecalc.eq.14) then
#ifdef MPI
C
107 continue
call vec_and_deriv
+ if (shield_mode.eq.1) then
+ call set_shield_fac
+ else if (shield_mode.eq.2) then
+ call set_shield_fac2
+ if (nfgtasks.gt.1) then
+C#define DEBUG
+#ifdef DEBUG
+ write(iout,*) "befor reduce fac_shield reduce"
+ do i=1,nres
+ write(2,*) "fac",itype(i),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
+ call MPI_Allgatherv(fac_shield(ivec_start),ivec_count(fg_rank1),
+ & MPI_DOUBLE_PRECISION,fac_shield(1),ivec_count(0),ivec_displ(0),
+ & MPI_DOUBLE_PRECISION,FG_COMM,IERR)
+ call MPI_Allgatherv(shield_list(1,ivec_start),
+ & ivec_count(fg_rank1),
+ & MPI_I50,shield_list(1,1),ivec_count(0),
+ & ivec_displ(0),
+ & MPI_I50,FG_COMM,IERR)
+ call MPI_Allgatherv(ishield_list(ivec_start),
+ & ivec_count(fg_rank1),
+ & MPI_INTEGER,ishield_list(1),ivec_count(0),
+ & ivec_displ(0),
+ & MPI_INTEGER,FG_COMM,IERR)
+ call MPI_Allgatherv(grad_shield(1,ivec_start),
+ & ivec_count(fg_rank1),
+ & MPI_UYZ,grad_shield(1,1),ivec_count(0),
+ & ivec_displ(0),
+ & MPI_UYZ,FG_COMM,IERR)
+ call MPI_Allgatherv(grad_shield_side(1,1,ivec_start),
+ & ivec_count(fg_rank1),
+ & MPI_SHI,grad_shield_side(1,1,1),ivec_count(0),
+ & ivec_displ(0),
+ & MPI_SHI,FG_COMM,IERR)
+ call MPI_Allgatherv(grad_shield_loc(1,1,ivec_start),
+ & ivec_count(fg_rank1),
+ & MPI_SHI,grad_shield_loc(1,1,1),ivec_count(0),
+ & ivec_displ(0),
+ & MPI_SHI,FG_COMM,IERR)
+#ifdef DEBUG
+ write(iout,*) "after reduce fac_shield reduce"
+ do i=1,nres
+ write(2,*) "fac",itype(i),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
+C#undef DEBUG
+ endif
+
+ endif
if (ipot.lt.6) then
#ifdef SPLITELE
if (welec.gt.0d0.or.wvdwpp.gt.0d0.or.wel_loc.gt.0d0.or.
if ((wcorr4.eq.0.0d0 .and. wcorr.gt.0.0d0) .and. ipot.lt.6) then
call multibody_hb(ecorr,ecorr5,ecorr6,n_corr,n_corr1)
endif
-C
+C
+C if (wliptran.gt.0) then
+C call Eliptransfer(eliptran)
+C else
+C eliptran=0.0d0
+C endif
C If performing constraint dynamics, call the constraint energy
C after the equilibration time
if(usampl.and.totT.gt.eq_time) then
energia(10)=eturn6
energia(20)=Uconst+Uconst_back
call sum_energy(energia,.true.)
-c write (iout,*) "Exit ETOTAL_LONG"
- call flush(iout)
+C call enerprint
+C write (iout,*) "Exit ETOTAL_LONG"
+C call flush(iout)
return
end
c------------------------------------------------------------------------------
include 'COMMON.CHAIN'
include 'COMMON.VAR'
include 'COMMON.LOCAL'
-
+ include 'COMMON.CONTROL'
+ include 'COMMON.SHIELD'
c write(iout,'(a,i2)')'Calling etotal_short ipot=',ipot
c call flush(iout)
if (modecalc.eq.12.or.modecalc.eq.14) then
C Calculate electrostatic (H-bonding) energy of the main chain.
C
107 continue
+C call vec_and_deriv
+C if (shield_mode.eq.1) then
+C call set_shield_fac
+C else if (shield_mode.eq.2) then
+C call set_shield_fac2
+C if (nfgtasks.gt.1) then
+C#define DEBUG
+C#ifdef DEBUG
+C write(iout,*) "befor reduce fac_shield reduce"
+C do i=1,nres
+C write(2,*) "fac",itype(i),fac_shield(i),grad_shield(1,i)
+C write(2,*) "list", shield_list(1,i),ishield_list(i),
+C & grad_shield_side(1,1,i),grad_shield_loc(1,1,i)
+C enddo
+C#endif
+C call MPI_Allgatherv(fac_shield(ivec_start),ivec_count(fg_rank1),
+C & MPI_DOUBLE_PRECISION,fac_shield(1),ivec_count(0),ivec_displ(0),
+C & MPI_DOUBLE_PRECISION,FG_COMM,IERR)
+C call MPI_Allgatherv(shield_list(1,ivec_start),
+C & ivec_count(fg_rank1),
+C & MPI_I50,shield_list(1,1),ivec_count(0),
+C & ivec_displ(0),
+C & MPI_I50,FG_COMM,IERR)
+C call MPI_Allgatherv(ishield_list(ivec_start),
+C & ivec_count(fg_rank1),
+C & MPI_INTEGER,ishield_list(1),ivec_count(0),
+C & ivec_displ(0),
+C & MPI_INTEGER,FG_COMM,IERR)
+C call MPI_Allgatherv(grad_shield(1,ivec_start),
+C & ivec_count(fg_rank1),
+C & MPI_UYZ,grad_shield(1,1),ivec_count(0),
+C & ivec_displ(0),
+C & MPI_UYZ,FG_COMM,IERR)
+C call MPI_Allgatherv(grad_shield_side(1,1,ivec_start),
+C & ivec_count(fg_rank1),
+C & MPI_SHI,grad_shield_side(1,1,1),ivec_count(0),
+C & ivec_displ(0),
+C & MPI_SHI,FG_COMM,IERR)
+C call MPI_Allgatherv(grad_shield_loc(1,1,ivec_start),
+C & ivec_count(fg_rank1),
+C & MPI_SHI,grad_shield_loc(1,1,1),ivec_count(0),
+C & ivec_displ(0),
+C & MPI_SHI,FG_COMM,IERR)
+C#ifdef DEBUG
+C write(iout,*) "after reduce fac_shield reduce"
+C do i=1,nres
+C write(2,*) "fac",itype(i),fac_shield(i),grad_shield(1,i)
+C write(2,*) "list", shield_list(1,i),ishield_list(i),
+C & grad_shield_side(1,1,i),grad_shield_loc(1,1,i)
+C enddo
+C#endif
+C#undef DEBUG
+C endif
+C
+C endif
+C if (ipot.lt.6) then
+C#ifdef SPLITELE
+C if (welec.gt.0d0.or.wvdwpp.gt.0d0.or.wel_loc.gt.0d0.or.
+C & wturn3.gt.0d0.or.wturn4.gt.0d0 .or. wcorr.gt.0.0d0
+C & .or. wcorr4.gt.0.0d0 .or. wcorr5.gt.0.d0
+C & .or. wcorr6.gt.0.0d0 .or. wturn6.gt.0.0d0 ) then
+C#else
+C if (welec.gt.0d0.or.wel_loc.gt.0d0.or.
+C & wturn3.gt.0d0.or.wturn4.gt.0d0 .or. wcorr.gt.0.0d0
+C & .or. wcorr4.gt.0.0d0 .or. wcorr5.gt.0.d0
+C & .or. wcorr6.gt.0.0d0 .or. wturn6.gt.0.0d0 ) then
+C#endif
+C call eelec_scale(ees,evdw1,eel_loc,eello_turn3,eello_turn4)
+C else
+C ees=0
+C evdw1=0
+C eel_loc=0
+C eello_turn3=0
+C eello_turn4=0
+C endif
+C else
+c write (iout,*) "Soft-spheer ELEC potential"
+C call eelec_soft_sphere(ees,evdw1,eel_loc,eello_turn3,
+C & eello_turn4)
+C endif
+
c
c Calculate the short-range part of Evdwpp
c
C
C Calculate the virtual-bond-angle energy.
C
- call ebend(ebe)
+ call ebend(ebe,ethetcnstr)
C
C Calculate the SC local energy.
C
else
esccor=0.0d0
endif
+ if (wliptran.gt.0) then
+ call Eliptransfer(eliptran)
+ else
+ eliptran=0.0d0
+ endif
+C print *,eliptran,wliptran
C
C Put energy components into an array
C
energia(18)=0.0d0
#endif
#ifdef SPLITELE
+ energia(3)=ees
energia(16)=evdw1
#else
- energia(3)=evdw1
+ energia(3)=ees+evdw1
+ energia(16)=0.0d0
#endif
+ energia(4)=ecorr
+ energia(5)=ecorr5
+ energia(6)=ecorr6
+ energia(7)=eel_loc
+ energia(8)=eello_turn3
+ energia(9)=eello_turn4
+
energia(11)=ebe
energia(12)=escloc
energia(13)=etors
energia(17)=estr
energia(19)=edihcnstr
energia(21)=esccor
-c write (iout,*) "ETOTAL_SHORT before SUM_ENERGY"
+ energia(22)=eliptran
+C write (iout,*) "ETOTAL_SHORT before SUM_ENERGY"
call flush(iout)
call sum_energy(energia,.true.)
-c write (iout,*) "Exit ETOTAL_SHORT"
- call flush(iout)
+C write (iout,*) "Exit ETOTAL_SHORT"
+C call flush(iout)
return
end
projects / unres.git / blobdiff