********> bugfix.13
Author:   Jim Caldwell
Date:     5/8/95

Programs: gibbs

Severity: moderate

Problem:  For polarization runs, there is no 1-4 polar energy ('epol') 
          in the perturbed group.  (This would only be clearly apparent 
          when all interactions are 1-4's.)

Fix:      make the following change to giba.f:
------------------------------------------------------------------------------
*** OLD giba.f
--- NEW giba.f
***************
*** 183,194
  C For polarization runs, read in additional information and set the
  C IM array. Not done/needed for standard runs.
  C
!       IF (IPOL.GT.0) THEN
!          WRITE(6,'(T2,''READING POLARIZABILITIES'')')
!          READ(NF,9128)(X(L17+I-1),       I=1,NATOM)
!          WRITE(6,'(T2,''POLS:'',3F10.5)')
!      .         X(L17),X(L17+1),X(L17+2)
!          READ(NF,9128)(X(L17+NATOM+I-1),I=1,NATOM)
  C
  C Set IM
  C

--- 183,192 -----
  C For polarization runs, read in additional information and set the
  C IM array. Not done/needed for standard runs.
  C
!       if (ipol.gt.0) then
!         write(6,'(t2,''reading polarizabilities'')')
!         read(nf,9128)(x(l17+i-1),       i=1,natom)
!         read(nf,9128)(x(l17+natom+i-1) ,i=1,natom)
  C
          ip14 = 0
          do i = 1,nphih
***************
*** 190,225
       .         X(L17),X(L17+1),X(L17+2)
           READ(NF,9128)(X(L17+NATOM+I-1),I=1,NATOM)
  C
! C Set IM
! C
!          IP14 = 0
!          DO 511 I = 1,NPHIH
!             I1 = IX(I+i40-1)/3+1
!             I3 = IX(I+I44-1)/3+1
!             I4 = IX(I+i46-1)/3+1
!             IF (I4.GT.0 .AND. I3.GT.0) THEN
!                IM(I1+M02-1) = IM(I1+M02-1) + 1
!                CALL ISTUFF(IM(I1+M02-1),I1,IM(M04),I4)
!                IP14 = IP14+1
!             endif
!   511    CONTINUE
!          DO 512 I = 1,NPHIA
!                I1 = IX(I+I50-1)/3+1
!                I3 = IX(I+I54-1)/3+1
!                I4 = IX(I+I56-1)/3+1
!                IF (I4.GT.0 .AND. I3.GT.0) THEN
!                   IM(I1+M02-1) = IM(I1+M02-1) + 1
!                   IF (IM(I1+M02-1).GT.22) THEN
!                      PRINT *,'TOO MANY DIHEDRALS '
!                      CALL MEXIT(6,1)
!                   END IF
!                   CALL ISTUFF(IM(I1+M02-1),I1,IM(M04),I4)
!                   IP14 = IP14+1
!                END IF
!   512    CONTINUE
!          WRITE(6,3377) IP14
!  3377    FORMAT(T2,'%MINMD/POL-I-14Pairs, ',I4,' pairs for pol 1-4.'/)
!       END IF
  C
  C End of polarization stuff.
  C

--- 188,218 -----
          read(nf,9128)(x(l17+i-1),       i=1,natom)
          read(nf,9128)(x(l17+natom+i-1) ,i=1,natom)
  C
!         ip14 = 0
!         do i = 1,nphih
!           if(pn(ix(i+i48-1)).gt. 0) then
!              i1 = ix(i+i40-1)/3+1
!              i4 = ix(i+i46-1)/3+1
!              im(i1+m02-1) = im(i1+m02-1) + 1
!              call istuff(im(i1+m02-1),i1,im(m04),i4)
!              ip14 = ip14+1
!           endif
!         enddo
!         do i = 1,nphia+ndper
!            if(pn(ix(i+i58-1)).gt. 0) then
!               i1 = ix(i+i50-1)/3+1
!               i3 = ix(i+i54-1)/3+1
!               i4 = ix(i+i56-1)/3+1
!               if(i4.gt.0.and.i3.gt.0) then
!                  im(i1+m02-1) = im(i1+m02-1) + 1
!                  call istuff(im(i1+m02-1),i1,im(m04),i4)
!                  ip14 = ip14+1
!               endif
!            endif
!         enddo
!         write(6,3377)ip14
!  3377   format(t2,'%MINMD/POL-I-14Pairs, ',i4,' pairs for pol 1-4.'/)
!       endif
  C
  C End of polarization stuff.
  C
------------------------------------------------------------------------

Workaround: none

--