********>Bugfix 21
Author: Ross Walker
Date: 10/20/2006

Programs: sander (idc>0) and divcon

Description: This is a workaround for a bug identified in the Intel 9.1 
             fortran compiler. The Intel compiler generates incorrect
             machine code (that leads to segfaults at runtime) for loops
             of the form:

             do i=1,imax
               array(i) = 0.0D0
               if(do_extra) array2(i) = 0.0d0
             enddo

Fix: This patch fixes multiple files so copy it to $AMBERHOME and then
     apply it with patch -p0 < bugfix.21

------------------------------------------------------------------------------

*** src/dcqtp/src/scf/fock.F90	2006-04-03 16:34:28.000000000 -0700
--- src/dcqtp/src/scf/fock.F90	2006-10-20 08:39:00.000000000 -0700
***************
*** 54,67 ****
    IIMAX = IIMAT(NATOMS+1)-1
    IPMAX = IP1(NATOMS+1)
    IJMAX = IJMAT(IPMAX)-1
!   DO 10 II=1,IIMAX
!      FDIAG(II) = 0.0D0
!      if(donmr) FIDIAG(II) = 0.0d0
! 10 ENDDO
!   DO 20 IJ=1,IJMAX
!      FDIAT(IJ) = 0.0D0
!      if(donmr) FIDIAT(IJ) = 0.0d0
! 20 ENDDO
  
  #ifdef MPI_NOMC
    IF ( .NOT. STAND) THEN
--- 54,66 ----
    IIMAX = IIMAT(NATOMS+1)-1
    IPMAX = IP1(NATOMS+1)
    IJMAX = IJMAT(IPMAX)-1
! 
!   FDIAG(1:IIMAX) = 0.0d0
!   FDIAT(1:IJMAX) = 0.0d0
!   if (donmr) then
!      FIDIAG(1:IIMAX) = 0.0d0
!      FIDIAT(1:IJMAX) = 0.0d0
!   end if
  
  #ifdef MPI_NOMC
    IF ( .NOT. STAND) THEN
***************
*** 87,102 ****
  
       ! JV First init everything to zero, then go back and do diagonal of hdiag
       ! Can leave this in serial version, but done this way for parallel version
!      do II=1,IIMAX
!         HDIAG(II) = 0.0D0
!         if(donmr) HIDIAG(II) = 0.0d0
! 
!      enddo
!      do  IJ=1,IJMAX
!         HDIAT(IJ) = 0.0D0
!         if(donmr) HIDIAT(IJ) = 0.0d0
! 
!      enddo
  
       ! JV  Must set whole arrays to zero before doing any of this in parallel
       ! because after first cycle arrays will have garabage all over the place
--- 86,97 ----
  
       ! JV First init everything to zero, then go back and do diagonal of hdiag
       ! Can leave this in serial version, but done this way for parallel version
!      HDIAG(1:iimax) = 0.0d0
!      HDIAT(1:ijmax) = 0.0d0
!      if(donmr) then
!        HIDIAG(1:iimax) = 0.0d0
!        HIDIAT(1:ijmax) = 0.0d0
!      endif
  
       ! JV  Must set whole arrays to zero before doing any of this in parallel
       ! because after first cycle arrays will have garabage all over the place
***************
*** 823,840 ****
  
  
    ! ADD IN 1-ELECTRON MATRIX.
! 
!   !c        write(*,*) "%% ============================"
!   DO 1010 II=1,IIMAX
!      FDIAG(II) = FDIAG(II) + HDIAG(II)
!      if(donmr) FIDIAG(II) = FIDIAG(II) + HIDIAG(II)
! 1010 ENDDO
!   !c        write(*,*) "%% ============================"
! 
!   DO 1020 IJ=1,IJMAX
!      FDIAT(IJ) = FDIAT(IJ) + HDIAT(IJ)
!      if(donmr) FIDIAT(IJ) = FIDIAT(IJ) + HIDIAT(IJ)
! 1020 ENDDO
  
    RETURN
  end SUBROUTINE FOCK
--- 818,829 ----
  
  
    ! ADD IN 1-ELECTRON MATRIX.
!   FDIAG(1:IIMAX) = FDIAG(1:IIMAX) + HDIAG(1:IIMAX)
!   FDIAT(1:IJMAX) = FDIAT(1:IJMAX) + HDIAT(1:IJMAX)
!   if (donmr) then
!      FIDIAG(1:IIMAX) = FIDIAG(1:IIMAX) + HIDIAG(1:IIMAX)
!      FIDIAT(1:IJMAX) = FIDIAT(1:IJMAX) + HIDIAT(1:IJMAX)
!   endif
  
    RETURN
  end SUBROUTINE FOCK
*** src/dcqtp/src/scf/fockqmmm.F90	2006-04-03 16:34:28.000000000 -0700
--- src/dcqtp/src/scf/fockqmmm.F90	2006-10-20 08:39:18.000000000 -0700
***************
*** 55,68 ****
    IIMAX = IIMAT(NATOMS+1)-1
    IPMAX = IP1(NATOMS+1)
    IJMAX = IJMAT(IPMAX)-1
!   DO 10 II=1,IIMAX
!      FDIAG(II) = 0.0D0
!      if(donmr) FIDIAG(II) = 0.0d0
! 10 ENDDO
!   DO 20 IJ=1,IJMAX
!      FDIAT(IJ) = 0.0D0
!      if(donmr) FIDIAT(IJ) = 0.0d0
! 20 ENDDO
  
  #ifdef MPI_NOMC
    IF ( .NOT. STAND) THEN
--- 55,67 ----
    IIMAX = IIMAT(NATOMS+1)-1
    IPMAX = IP1(NATOMS+1)
    IJMAX = IJMAT(IPMAX)-1
! 
!   FDIAG(1:IIMAX) = 0.0d0
!   FDIAT(1:IJMAX) = 0.0d0
!   if (donmr) then
!      FIDIAG(1:IIMAX) = 0.0d0
!      FIDIAT(1:IJMAX) = 0.0d0
!   end if
  
  #ifdef MPI_NOMC
    IF ( .NOT. STAND) THEN
***************
*** 88,103 ****
  
       ! JV First init everything to zero, then go back and do diagonal of hdiag
       ! Can leave this in serial version, but done this way for parallel version
!      do II=1,IIMAX
!         HDIAG(II) = 0.0D0
!         if(donmr) HIDIAG(II) = 0.0d0
! 
!      enddo
!      do  IJ=1,IJMAX
!         HDIAT(IJ) = 0.0D0
!         if(donmr) HIDIAT(IJ) = 0.0d0
! 
!      enddo
  
       ! JV  Must set whole arrays to zero before doing any of this in parallel
       ! because after first cycle arrays will have garabage all over the place
--- 87,98 ----
  
       ! JV First init everything to zero, then go back and do diagonal of hdiag
       ! Can leave this in serial version, but done this way for parallel version
!      HDIAG(1:iimax) = 0.0d0
!      HDIAT(1:ijmax) = 0.0d0
!      if(donmr) then
!        HIDIAG(1:iimax) = 0.0d0
!        HIDIAT(1:ijmax) = 0.0d0
!      endif
  
       ! JV  Must set whole arrays to zero before doing any of this in parallel
       ! because after first cycle arrays will have garabage all over the place
***************
*** 573,579 ****
  160           ENDDO
  170        ENDDO
          ENDIF
- 
          ! INTEGRAL COMPUTATION
          ! --------------------
  
--- 568,573 ----
***************
*** 828,845 ****
  
  
    ! ADD IN 1-ELECTRON MATRIX.
! 
!   !c        write(*,*) "%% ============================"
!   DO 1010 II=1,IIMAX
!      FDIAG(II) = FDIAG(II) + HDIAG(II)
!      if(donmr) FIDIAG(II) = FIDIAG(II) + HIDIAG(II)
! 1010 ENDDO
!   !c        write(*,*) "%% ============================"
! 
!   DO 1020 IJ=1,IJMAX
!      FDIAT(IJ) = FDIAT(IJ) + HDIAT(IJ)
!      if(donmr) FIDIAT(IJ) = FIDIAT(IJ) + HIDIAT(IJ)
! 1020 ENDDO
  
    RETURN
  end SUBROUTINE FOCK
--- 822,833 ----
  
  
    ! ADD IN 1-ELECTRON MATRIX.
!   FDIAG(1:IIMAX) = FDIAG(1:IIMAX) + HDIAG(1:IIMAX)
!   FDIAT(1:IJMAX) = FDIAT(1:IJMAX) + HDIAT(1:IJMAX)
!   if (donmr) then
!      FIDIAG(1:IIMAX) = FIDIAG(1:IIMAX) + HIDIAG(1:IIMAX)
!      FIDIAT(1:IJMAX) = FIDIAT(1:IJMAX) + HIDIAT(1:IJMAX)
!   endif
  
    RETURN
  end SUBROUTINE FOCK
*** src/dcqtp/src/io/rdnmr.F90	2006-04-03 16:34:27.000000000 -0700
--- src/dcqtp/src/io/rdnmr.F90	2006-10-20 08:28:37.000000000 -0700
***************
*** 81,92 ****
                j2 = irpnt(k+1)-1
             endif
  
             do j=j1,j2
                nat = nat + 1
- if ( .not. calcMemRequirements) then
                inmratm(nat) = j
- endif
             enddo
          enddo
          nnmrATM = nat
       endif
--- 81,96 ----
                j2 = irpnt(k+1)-1
             endif
  
+ if (calcMemRequirements) then
+            do j=j1,j2
+               nat = nat + 1
+            enddo
+ else
             do j=j1,j2
                nat = nat + 1
                inmratm(nat) = j
             enddo
+ endif
          enddo
          nnmrATM = nat
       endif
***************
*** 227,238 ****
                      ierror = 1
                      return
                   endif
                   do j=ibeg+1,inum
                      nnmratm = nnmratm + 1
- if ( .not. calcMemRequirements) then
                      inmratm(nnmratm) = j
  endif
-                  enddo
                   range = .false.
                   goto 233
                else
--- 231,246 ----
                      ierror = 1
                      return
                   endif
+ if (calcMemRequirements) then
+                  do j=ibeg+1,inum
+                     nnmratm = nnmratm + 1
+                  end do
+ else
                   do j=ibeg+1,inum
                      nnmratm = nnmratm + 1
                      inmratm(nnmratm) = j
+                  end do
  endif
                   range = .false.
                   goto 233
                else
------------------------------------------------------------------------------

Temporary workarounds: Use Intel compiler versions <9.1 or use a different compiler.