*** sander/egb.f.old   Fri Mar  1 14:02:32 2002
--- sander/egb.f       Wed Jun 26 14:07:54 2002
***************
*** 490,499 ****
            do j=1,icount
              beta = -vectmp5(j)
              gamma = 1.d0 - (0.5d0 - 2.d0 * extdieli) *
!                     (beta * beta + 2.d0 * beta + 2.d0) * vectmp6(j)
              vectmp7(j) = gamma
              gamfac = (extdiel * gamma - 1.d0) / 
!       +              (extdiel * gamma - gamma)    ! Invers compared to paper
              vectmp8(j) = vectmp2(j)               ! Store "orig" fgbi
              vectmp2(j) = vectmp2(j) * gamfac
            end do
--- 490,499 ----
            do j=1,icount
              beta = -vectmp5(j)
              gamma = 1.d0 - (0.5d0 - 2.d0 * extdieli) *
!      $               (beta * beta + 2.d0 * beta + 2.d0) * vectmp6(j)
              vectmp7(j) = gamma
              gamfac = (extdiel * gamma - 1.d0) / 
!      $              (extdiel * gamma - gamma)    ! Invers compared to paper
              vectmp8(j) = vectmp2(j)               ! Store "orig" fgbi
              vectmp2(j) = vectmp2(j) * gamfac
            end do
*** gibbs/gib.f.old	Thu Apr 25 14:19:12 2002
--- gibbs/gib.f	Thu Apr 25 14:18:22 2002
***************
*** 831,837 ****
       $     MPI_COMM_WORLD,ierr)
        IF (ERROR) THEN
           WRITE(6,'(/5X,A)') 'AMBER/MPI: ERRORS ENCOUNTERED'
!          call flush(6)
           call MPI_ABORT(MPI_COMM_WORLD, 1, ier)
  c      ELSE
  c         WRITE(6,'(A)') '|  AMBER/MPI: Normal exit using MPI_ABORT'
--- 831,837 ----
       $     MPI_COMM_WORLD,ierr)
        IF (ERROR) THEN
           WRITE(6,'(/5X,A)') 'AMBER/MPI: ERRORS ENCOUNTERED'
!          call amflsh(6)
           call MPI_ABORT(MPI_COMM_WORLD, 1, ier)
  c      ELSE
  c         WRITE(6,'(A)') '|  AMBER/MPI: Normal exit using MPI_ABORT'
*** roar-2.1/Makefile.old	Thu Apr 25 14:40:11 2002
--- roar-2.1/Makefile		Thu Apr 25 14:38:50 2002
***************
*** 16,21 ****
--- 16,22 ----
  ######################################################################
  
  include ../sfx.h
+ .SUFFIXES:  $(SUFFIXES) .F
  
  # Makefile Directives
  
*** roar-2.1/sys.F.old	Thu Apr 25 14:41:43 2002
--- roar-2.1/sys.F	Thu Apr 25 14:38:50 2002
***************
*** 36,43 ****
--- 36,48 ----
           first = .false.
        endif
        tim = secondr()-timestart
+ #endif
+ #ifndef CRAY
+ #ifdef rs6000
+       tim = etime_(dumm)
  #else
        tim = etime(dumm)
+ #endif
  #endif
        return
        end

*** leap/src/leap/Imakefile.old	Thu Apr 25 15:55:51 2002
--- leap/src/leap/Imakefile		Wed Apr 24 12:37:10 2002
***************
*** 170,176 ****
  
  XCOMM ####################################################################
  XCOMM 
! XCOMM        RS/6000
  XCOMM 
  
  
--- 170,176 ----
  
  XCOMM ####################################################################
  XCOMM 
! XCOMM        pSeries
  XCOMM 
  
  
***************
*** 177,185 ****
  #if defined(AIXArchitecture)
  
  XCOMM	EXTRA_LIBRARIES added for AIX4.2
  
-         EXTRA_LIBRARIES = -liconv -lIM -bI:/usr/lpp/X11/bin/smt.exp
- 
          M4Cmd = m4 -B50000
          NmCmd = /usr/ucb/nm
          LsCmd = ls -l | $(LsFilter)
--- 177,184 ----
  #if defined(AIXArchitecture)
  
  XCOMM	EXTRA_LIBRARIES added for AIX4.2
+ XCOMM   EXTRA_LIBRARIES = -liconv -lIM -bI:/usr/lpp/X11/bin/smt.exp
  
          M4Cmd = m4 -B50000
          NmCmd = /usr/ucb/nm
          LsCmd = ls -l | $(LsFilter)
***************
*** 186,192 ****
     /* Flags when you don't want to use shared libraries */
  
  #       if (CONFIG==distribution)
!           CDEBUGFLAGS = $(LEAP_FLAGS) -bnso -bI:/lib/syscalls.exp
  #       else
            CDEBUGFLAGS = $(LEAP_FLAGS)
  #       endif
--- 185,192 ----
     /* Flags when you don't want to use shared libraries */
  
  #       if (CONFIG==distribution)
! XCOMM          CDEBUGFLAGS = $(LEAP_FLAGS) -bnso -bI:/lib/syscalls.exp
!           CDEBUGFLAGS = $(LEAP_FLAGS)
  #       else
            CDEBUGFLAGS = $(LEAP_FLAGS)
  #       endif

$AMBERHOME/src/roar-2.1/mop7mm
==============================
IBM/AIX needs suffix for .F files

*** roar-2.1/mop7mm/Makefile.old	Thu Apr 25 14:44:25 2002
--- roar-2.1/mop7mm/Makefile  		Thu Apr 25 14:44:05 2002
***************
*** 15,20 ****
--- 15,21 ----
  ######################################################################
  
  # CPFLAGS : Flag to compute Coupled-Potential ROAR
+ .SUFFIXES:  $(SUFFIXES) .F
  CPFLAGS = -DROAR_CP
  
  MOPAC_FILE  =  addfck.F addhcr.F addnuc.F aintgs.F analyt.F analytcl.F atmchg.F bfn.F bintgs.F blkdta000.F btoc.F capcor.F chrge.F cnvg.F coe.F compfg.F consts.F cqden.F dang.F dcart.F dcartcl.F delmol.F delmolcl.F delri.F delricl.F densit.F ders.F dhc.F diag.F diat.F diat2.F diegrd.F digit.F dihed.F dot.F dvfill.F epseta.F esp.F fock1.F fock2.F forcecp.F formxy.F gover.F h1elec.F hcore.F hcorecl.F helect.F initsv.F interp.F iter.F jab.F kab.F lapack.F mamult.F matout.F mhqrii.F moldat.F mpsetup.F mult.F myword.F osinv.F pfract.F pmfconstr.F pulay.F qm_mm.F qmconstr.F reada.F readmo.F refer.F repp.F reppcl.F rotat.F rotatcl.F rotate.F rotatecl.F rsp.F schmib.F schmit.F set.F setupg.F solrot.F spline.F ss.F swap.F timer.F timout.F tran.F upcase.F vecprt.F wrtchg.F wrtkey.F
IBM/AIX needs underscore for fdate, will not link

*** roar-2.1/mop7mm/readmo.F.old	Thu Apr 25 14:42:52 2002
--- roar-2.1/mop7mm/readmo.F		Thu Apr 25 14:38:50 2002
***************
*** 281,287 ****
  C                                                                               
  C    WRITE HEADER                                                               
        IDATE=' '                                                                 
!       CALL fdate(IDATE)                                                         
        WRITE(iout,'(1X,15(''*****''),''****'')')
  C                                                                               
  C     CHANGE THE FOLLOWING LINE TO SUIT LOCAL ENVIRONMENT, IF DESIRED           
--- 281,291 ----
  C                                                                               
  C    WRITE HEADER                                                               
        IDATE=' '                                                                 
! #ifdef rs6000
!       CALL fdate_(IDATE)
! #else
!       CALL fdate(IDATE)
! #endif
        WRITE(iout,'(1X,15(''*****''),''****'')')
  C                                                                               
  C     CHANGE THE FOLLOWING LINE TO SUIT LOCAL ENVIRONMENT, IF DESIRED