Calculate derivative of Tauangle
#ifdef PARINTDER
- do i=iphi1_start-1,iphi1_end
+ do i=itau_start,itau_end
#else
do i=3,nres
#endif
enddo
CC Second case Ca...Ca...Ca...SC
#ifdef PARINTDER
- do i=iphi1_start,iphi1_end
+ do i=itau_start,itau_end
#else
do i=4,nres
#endif
& dcosomicron(j,1,2,i)-fac0*(dc_norm(j,i-3)-scalp*
& dc_norm(j,i-1+nres))/vbld(i-1+nres)
dtauangle(j,2,3,i)=-1/sing*dcostau(j,2,3,i)
- write(iout,*) i,j,"else", dtauangle(j,2,3,i)
+c write(iout,*) i,j,"else", dtauangle(j,2,3,i)
enddo
endif
enddo
CCC third case SC...Ca...Ca...SC
#ifdef PARINTDER
- do i=iphi1_start-1,iphi1_end
+ do i=itau_start,itau_end
#else
do i=3,nres
#endif
& dcosomicron(j,1,2,i)-fac0*(dc_norm2(j,i-2+nres)-scalp*
& dc_norm(j,i-1+nres))/vbld(i-1+nres)
dtauangle(j,3,3,i)=-1/sing*dcostau(j,3,3,i)
- write(iout,*) "else",i
+c write(iout,*) "else",i
enddo
endif
enddo
#if defined(MPI) && defined(PARINTDER)
if (nfgtasks.gt.1) then
#ifdef DEBUG
-cd write (iout,*) "Gather dtheta"
+ write (iout,*) "Gather dtheta"
cd call flush(iout)
- write (iout,*) "dtheta before gather"
- do i=1,nres
- write (iout,'(i3,3(3f8.5,3x))') i,((dtheta(j,k,i),k=1,3),j=1,2)
- enddo
+c write (iout,*) "dtheta before gather"
+c do i=1,nres
+c write (iout,'(i3,3(3f8.5,3x))') i,((dtheta(j,k,i),k=1,3),j=1,2)
+c enddo
#endif
call MPI_Gatherv(dtheta(1,1,ithet_start),ithet_count(fg_rank),
& MPI_THET,dtheta(1,1,1),ithet_count(0),ithet_displ(0),MPI_THET,