#ifdef DEBUG
write (iout,*) "sum_gradient gvdwc, gvdwx"
do i=1,nres
- write (iout,'(i3,3f10.5,5x,3f10.5,5x,f10.5)')
- & i,(gvdwx(j,i),j=1,3),(gvdwc(j,i),j=1,3)
+ write (iout,'(i3,3f10.5,5x,3f10.5,5x,3f10.5,5x,3f10.5)')
+ & i,(gvdwx(j,i),j=1,3),(gvdwcT(j,i),j=1,3),(gvdwc(j,i),j=1,3),
+ & (gvdwcT(j,i),j=1,3)
enddo
call flush(iout)
#endif
call flush(iout)
#endif
#ifdef SPLITELE
+#ifdef TSCSC
+ do i=1,nct
+ do j=1,3
+ gradbufc(j,i)=wsc*gvdwc(j,i)+wsc*wscT*gvdwcT(j,i)+
+ & wscp*(gvdwc_scp(j,i)+gvdwc_scpp(j,i))+
+ & welec*gelc_long(j,i)+wvdwpp*gvdwpp(j,i)+
+ & wel_loc*gel_loc_long(j,i)+
+ & wcorr*gradcorr_long(j,i)+
+ & wcorr5*gradcorr5_long(j,i)+
+ & wcorr6*gradcorr6_long(j,i)+
+ & wturn6*gcorr6_turn_long(j,i)+
+ & wstrain*ghpbc(j,i)
+ enddo
+ enddo
+#else
do i=1,nct
do j=1,3
gradbufc(j,i)=wsc*gvdwc(j,i)+
& wstrain*ghpbc(j,i)
enddo
enddo
+#endif
#else
do i=1,nct
do j=1,3
gradbufc_sum(j,i)=gradbufc(j,i)
enddo
enddo
+c call MPI_AllReduce(gradbufc(1,1),gradbufc_sum(1,1),3*nres,
+c & MPI_DOUBLE_PRECISION,MPI_SUM,FG_COMM,IERR)
+c time_reduce=time_reduce+MPI_Wtime()-time00
+#ifdef DEBUG
+c write (iout,*) "gradbufc_sum after allreduce"
+c do i=1,nres
+c write (iout,'(i3,3f10.5)') i,(gradbufc_sum(j,i),j=1,3)
+c enddo
+c call flush(iout)
+#endif
#ifdef TIMING
c time_allreduce=time_allreduce+MPI_Wtime()-time00
#endif
& " jgrad_end ",jgrad_end(i),
& i=igrad_start,igrad_end)
#endif
+c
+c Obsolete and inefficient code; we can make the effort O(n) and, therefore,
+c do not parallelize this part.
+c
+c do i=igrad_start,igrad_end
+c do j=jgrad_start(i),jgrad_end(i)
+c do k=1,3
+c gradbufc(k,i)=gradbufc(k,i)+gradbufc_sum(k,j)
+c enddo
+c enddo
+c enddo
do j=1,3
gradbufc(j,nres-1)=gradbufc_sum(j,nres)
enddo
gradbufc(j,i)=gradbufc(j,i+1)+gradbufc_sum(j,i+1)
enddo
enddo
+c do i=nnt,nres-1
+c do k=1,3
+c gradbufc(k,i)=0.0d0
+c enddo
+c do j=i+1,nres
+c do k=1,3
+c gradbufc(k,i)=gradbufc(k,i)+gradbufc(k,j)
+c enddo
+c enddo
+c enddo
#ifdef DEBUG
write (iout,*) "gradbufc after summing"
do i=1,nres
gradc(j,i,icg)=gradbufc(j,i)+welec*gelc(j,i)+
& wel_loc*gel_loc(j,i)+
& 0.5d0*(wscp*gvdwc_scpp(j,i)+
- & welec*gelc_long(j,i)
+ & welec*gelc_long(j,i)+
& wel_loc*gel_loc_long(j,i)+
& wcorr*gcorr_long(j,i)+
& wcorr5*gradcorr5_long(j,i)+
& wsccor*gsccorc(j,i)
& +wscloc*gscloc(j,i)
#endif
+#ifdef TSCSC
+ gradx(j,i,icg)=wsc*gvdwx(j,i)+wsc*wscT*gvdwxT(j,i)+
+ & wscp*gradx_scp(j,i)+
+ & wbond*gradbx(j,i)+
+ & wstrain*ghpbx(j,i)+wcorr*gradxorr(j,i)+
+ & wsccor*gsccorx(j,i)
+ & +wscloc*gsclocx(j,i)
+#else
gradx(j,i,icg)=wsc*gvdwx(j,i)+wscp*gradx_scp(j,i)+
& wbond*gradbx(j,i)+
& wstrain*ghpbx(j,i)+wcorr*gradxorr(j,i)+
& wsccor*gsccorx(j,i)
& +wscloc*gsclocx(j,i)
+#endif
enddo
enddo
#ifdef DEBUG
do i=1,nct
gvdwc_norm=dsqrt(scalar(gvdwc(1,i),gvdwc(1,i)))
if (gvdwc_norm.gt.gvdwc_max) gvdwc_max=gvdwc_norm
+#ifdef TSCSC
+ gvdwc_norm=dsqrt(scalar(gvdwcT(1,i),gvdwcT(1,i)))
+ if (gvdwc_norm.gt.gvdwc_max) gvdwc_max=gvdwc_norm
+#endif
gvdwc_scp_norm=dsqrt(scalar(gvdwc_scp(1,i),gvdwc_scp(1,i)))
if (gvdwc_scp_norm.gt.gvdwc_scp_max)
& gvdwc_scp_max=gvdwc_scp_norm
if (gscloc_norm.gt.gscloc_max) gscloc_max=gscloc_norm
gvdwx_norm=dsqrt(scalar(gvdwx(1,i),gvdwx(1,i)))
if (gvdwx_norm.gt.gvdwx_max) gvdwx_max=gvdwx_norm
+#ifdef TSCSC
+ gvdwx_norm=dsqrt(scalar(gvdwxT(1,i),gvdwxT(1,i)))
+ if (gvdwx_norm.gt.gvdwx_max) gvdwx_max=gvdwx_norm
+#endif
gradx_scp_norm=dsqrt(scalar(gradx_scp(1,i),gradx_scp(1,i)))
if (gradx_scp_norm.gt.gradx_scp_max)
& gradx_scp_max=gradx_scp_norm