! if (icall.eq.0) lprn=.false.
!el ind=0
do i=iatsc_s,iatsc_e
- print *,"I am in EVDW",i
+!C print *,"I am in EVDW",i
itypi=iabs(itype(i))
+! if (i.ne.47) cycle
if (itypi.eq.ntyp1) cycle
itypi1=iabs(itype(i+1))
xi=c(1,nres+i)
!el ind=ind+1
itypj=iabs(itype(j))
if (itypj.eq.ntyp1) cycle
+! if (j.ne.78) cycle
! dscj_inv=dsc_inv(itypj)
dscj_inv=vbld_inv(j+nres)
! write (iout,*) "j",j,dsc_inv(itypj),dscj_inv,&
!d write(iout,*) 'In EELEC'
- print *,"IN EELEC"
+! print *,"IN EELEC"
!d do i=1,nloctyp
!d write(iout,*) 'Type',i
!d write(iout,*) 'B1',B1(:,i)
time_mat=time_mat+MPI_Wtime()-time01
#endif
endif
- print *, "after set matrices"
+! print *, "after set matrices"
!d do i=1,nres-1
!d write (iout,*) 'i=',i
!d do k=1,3
!
- print *,"before iturn3 loop"
+! print *,"before iturn3 loop"
do i=iturn3_start,iturn3_end
if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1 &
.or. itype(i+2).eq.ntyp1 .or. itype(i+3).eq.ntyp1) cycle
sslipi=0.0d0
ssgradlipi=0.0
endif
- print *,i,sslipi,ssgradlipi
+! print *,i,sslipi,ssgradlipi
call eelecij(i,i+2,ees,evdw1,eel_loc)
if (wturn3.gt.0.0d0) call eturn3(i,eello_turn3)
num_cont_hb(i)=num_conti
!
! Radial derivatives. First process both termini of the fragment (i,j)
!
- ggg(1)=facel*xj+sss_ele_grad*rmij*eesij*xj
- ggg(2)=facel*yj+sss_ele_grad*rmij*eesij*yj
- ggg(3)=facel*zj+sss_ele_grad*rmij*eesij*zj
+ ggg(1)=facel*xj+sss_ele_grad*rmij*eesij*xj* &
+ ((sslipi+sslipj)/2.0d0*lipscale**2+1.0d0)
+ ggg(2)=facel*yj+sss_ele_grad*rmij*eesij*yj* &
+ ((sslipi+sslipj)/2.0d0*lipscale**2+1.0d0)
+ ggg(3)=facel*zj+sss_ele_grad*rmij*eesij*zj* &
+ ((sslipi+sslipj)/2.0d0*lipscale**2+1.0d0)
if ((fac_shield(i).gt.0).and.(fac_shield(j).gt.0).and. &
(shield_mode.gt.0)) then
ggg(l)=(agg(l,1)*muij(1)+ &
agg(l,2)*muij(2)+agg(l,3)*muij(3)+agg(l,4)*muij(4))&
*sss_ele_cut &
- +eel_loc_ij*sss_ele_grad*rmij*xtemp(l)
+ *fac_shield(i)*fac_shield(j) &
+ *((sslipi+sslipj)/2.0d0*lipscale+1.0d0) &
+ +eel_loc_ij*sss_ele_grad*rmij*xtemp(l)
+
gel_loc_long(l,j)=gel_loc_long(l,j)+ggg(l)
gel_loc_long(l,i)=gel_loc_long(l,i)-ggg(l)
enddo
gel_loc_long(3,j)=gel_loc_long(3,j)+ &
ssgradlipj*eel_loc_ij/2.0d0*lipscale/ &
- ((sslipi+sslipj)/2.0d0*lipscale+1.0d0)
+ ((sslipi+sslipj)/2.0d0*lipscale+1.0d0)*sss_ele_cut
gel_loc_long(3,i)=gel_loc_long(3,i)+ &
ssgradlipi*eel_loc_ij/2.0d0*lipscale/ &
- ((sslipi+sslipj)/2.0d0*lipscale+1.0d0)
+ ((sslipi+sslipj)/2.0d0*lipscale+1.0d0)*sss_ele_cut
!grad do k=i+1,j2
!grad do l=1,3
do l=1,3
gel_loc(l,i)=gel_loc(l,i)+(aggi(l,1)*muij(1)+ &
aggi(l,2)*muij(2)+aggi(l,3)*muij(3)+aggi(l,4)*muij(4))&
- *sss_ele_cut
+ *sss_ele_cut &
+ *fac_shield(i)*fac_shield(j) &
+ *((sslipi+sslipj)/2.0d0*lipscale+1.0d0)
+
!+eel_loc_ij*sss_ele_grad*rmij*xtemp(l)
gel_loc(l,i+1)=gel_loc(l,i+1)+(aggi1(l,1)*muij(1)+ &
aggi1(l,2)*muij(2)+aggi1(l,3)*muij(3) &
+aggi1(l,4)*muij(4))&
- *sss_ele_cut
+ *sss_ele_cut &
+ *fac_shield(i)*fac_shield(j) &
+ *((sslipi+sslipj)/2.0d0*lipscale+1.0d0)
+
!+eel_loc_ij*sss_ele_grad*rmij*xtemp(l)
gel_loc(l,j)=gel_loc(l,j)+(aggj(l,1)*muij(1)+ &
aggj(l,2)*muij(2)+aggj(l,3)*muij(3)+aggj(l,4)*muij(4))&
- *sss_ele_cut
+ *sss_ele_cut &
+ *fac_shield(i)*fac_shield(j) &
+ *((sslipi+sslipj)/2.0d0*lipscale+1.0d0)
+
!+eel_loc_ij*sss_ele_grad*rmij*xtemp(l)
gel_loc(l,j1)=gel_loc(l,j1)+(aggj1(l,1)*muij(1)+ &
aggj1(l,2)*muij(2)+aggj1(l,3)*muij(3) &
+aggj1(l,4)*muij(4))&
- *sss_ele_cut
+ *sss_ele_cut &
+ *fac_shield(i)*fac_shield(j) &
+ *((sslipi+sslipj)/2.0d0*lipscale+1.0d0)
+
!+eel_loc_ij*sss_ele_grad*rmij*xtemp(l)
enddo
ENDIF
call matmat2(EUgder(1,1,i+1),EUg(1,1,i+2),auxmat2(1,1))
call transpose2(auxmat2(1,1),auxmat3(1,1))
call matmat2(a_temp(1,1),auxmat3(1,1),pizda(1,1))
- gel_loc_turn3(i)=gel_loc_turn3(i)+0.5d0*(pizda(1,1)+pizda(2,2))
+ gel_loc_turn3(i)=gel_loc_turn3(i)+0.5d0*(pizda(1,1)+pizda(2,2))&
+ *fac_shield(i)*fac_shield(j) &
+ *((sslipi+sslipj)/2.0d0*lipscale+1.0d0)
! Derivatives in gamma(i+1)
call matmat2(EUg(1,1,i+1),EUgder(1,1,i+2),auxmat2(1,1))
call transpose2(auxmat2(1,1),auxmat3(1,1))
call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
s3=0.5d0*(pizda(1,1)+pizda(2,2))
ggg(l)=-(s1+s2+s3)
- gcorr4_turn(l,i+2)=gcorr4_turn(l,i+2)-(s1+s2+s3)
+ gcorr4_turn(l,i+2)=gcorr4_turn(l,i+2)-(s1+s2+s3)&
+ *fac_shield(i)*fac_shield(j) &
+ *((sslipi+sslipj)/2.0d0*lipscale+1.0d0)
+
enddo
endif
! Remaining derivatives of this turn contribution
call MPI_Barrier(FG_COMM,IERR)
time_barrier_g=time_barrier_g+MPI_Wtime()-time00
time00=MPI_Wtime()
- call MPI_Reduce(gradbufc(1,1),gradc(1,1,icg),3*nres,&
+ call MPI_Reduce(gradbufc(1,0),gradc(1,0,icg),3*nres+3,&
MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR)
call MPI_Reduce(gradbufx(1,1),gradx(1,1,icg),3*nres,&
MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR)
do k=1,3
gg(k)=(gg(k)+eom1*dcosom1(k)+eom2*dcosom2(k))*sss_ele_cut
!C print *,'gg',k,gg(k)
- enddo
+ enddo
+! print *,i,j,gg_lipi(3),gg_lipj(3),sss_ele_cut
! write (iout,*) "gg",(gg(k),k=1,3)
do k=1,3
gvdwx(k,i)=gvdwx(k,i)-gg(k) +gg_lipi(k)&
#ifdef DEBUG
write (iout,*) "gcart, gxcart, gloc before int_to_cart"
#endif
- do i=1,nct
+ do i=0,nct
do j=1,3
gcart(j,i)=gradc(j,i,icg)
gxcart(j,i)=gradx(j,i,icg)
#ifdef DEBUG
write (iout,*) "CARGRAD"
#endif
- do i=nres,1,-1
+ do i=nres,0,-1
do j=1,3
gcart(j,i)=-gcart(j,i)+gcart(j,i-1)-gxcart(j,i)
! gcart_new(j,i)=-gcart(j,i)+gcart(j,i-1)-gxcart(j,i)
gscloc(j,i)=0.0d0
gsclocx(j,i)=0.0d0
gliptran(j,i)=0.0d0
+ gliptranx(j,i)=0.0d0
+ gliptranc(j,i)=0.0d0
gshieldx(j,i)=0.0d0
gshieldc(j,i)=0.0d0
gshieldc_loc(j,i)=0.0d0
enddo
fac_shield(i)=VolumeTotal*wshield+(1.0d0-wshield)
- write(2,*) "TOTAL VOLUME",i,itype(i),fac_shield(i)
+!C write(2,*) "TOTAL VOLUME",i,itype(i),fac_shield(i)
enddo
return
end subroutine set_shield_fac2
projects / unres4.git / commitdiff