*** qm_ewald.f	2006-04-03 16:35:55.000000000 -0700
--- qm_ewald.f	2006-11-02 08:35:38.000000000 -0800
***************
*** 58,69 ****
  
  !Local
        integer :: kx,ky,kz,ksy,ksz,ksq
!       integer :: mpi_division, mpi_totkq_count
        integer :: ier
  #ifdef MPI
- #include "parallel.h"
  #include "mpif.h"
!       integer :: i, istatus, istartend(2)
  #endif
  
        !Calculate the total number of kspace vectors
--- 58,71 ----
  
  !Local
        integer :: kx,ky,kz,ksy,ksz,ksq
!       integer :: mpi_division
        integer :: ier
  #ifdef MPI
  #include "mpif.h"
!       integer :: i, istartend(2)
!       !PART OF WORKAROUND FOR BUGGY INTEL COMPILER
!       integer, allocatable, dimension(:) :: gather_array
!       
  #endif
  
        !Calculate the total number of kspace vectors
***************
*** 89,137 ****
        end do
  
  !Now we need to allocate enough memory for the kvectors and the kvector exponential tables.
!       if (totkq > 0) then
!         mpi_division = (totkq + (qmmm_mpi%numthreads-1))/qmmm_mpi%numthreads
!         qmmm_mpi%kvec_end = min(mpi_division*(qmmm_mpi%mytaskid+1),totkq)
!         qmmm_mpi%kvec_start = min(mpi_division*qmmm_mpi%mytaskid+1,totkq+1)
!         qmmm_mpi%totkq_count = qmmm_mpi%kvec_end-qmmm_mpi%kvec_start+1
  #ifdef MPI
!         if (qmmm_mpi%master) then
!           write (6,'(/a)') '|QMMM: KVector division among threads:'
!           write (6,'(a)') '|QMMM:                  Start       End      Count'
!           !Already know my own.
!           write(6,'(a,i8,a,i8,a,i8,a)') &
!                 '|QMMM: Thread(   0): ',qmmm_mpi%kvec_start,'->',qmmm_mpi%kvec_end, &
!                                        '  (',qmmm_mpi%kvec_end-qmmm_mpi%kvec_start+1,')'
!           do i = 1, sandersize-1
!             call mpi_recv(istartend,2,mpi_integer,i,0,commsander,istatus,ier)
!             write(6,'(a,i4,a,i8,a,i8,a,i8,a)') &
!                 '|QMMM: Thread(',i,'): ',istartend(1),'->',istartend(2), &
!                                        '  (',istartend(2)-istartend(1)+1,')'
!           end do
!         else
!           !Send a message to the master with our counts in.
!           istartend(1) = qmmm_mpi%kvec_start
!           istartend(2) = qmmm_mpi%kvec_end
!           call mpi_send(istartend,2,mpi_integer,0,0,commsander,ier)
!         end if
! #endif
  
! !Ultimately we only need to allocate these as the number of kvectors this cpu does.
!         allocate ( qmewald%kvec(qmmm_mpi%totkq_count),stat=ier )
!         REQUIRE(ier == 0)
!         allocate ( qmewald%dkvec(3,qmmm_mpi%totkq_count),stat=ier )
          REQUIRE(ier == 0)
!         allocate ( qmewald%dmkv(3,qmmm_mpi%totkq_count),stat=ier )
          REQUIRE(ier == 0)
!         if (.not. qmmm_nml%qm_pme) then
!           allocate ( qmewald%ktable(6,natom,qmmm_mpi%totkq_count), stat=ier )
!           REQUIRE(ier == 0)
!         end if
!         allocate ( qmewald%qmktable(6,nquant+nlink,qmmm_mpi%totkq_count), stat=ier )
          REQUIRE(ier == 0)
-       else
-         call sander_bomb('qm_ewald_setup','INVALID NUMBER OF K VECTORS','Need totkq > 0')
        end if
  
        return
  
--- 91,164 ----
        end do
  
  !Now we need to allocate enough memory for the kvectors and the kvector exponential tables.
!       if (totkq == 0) then
!         call sander_bomb('qm_ewald_setup','INVALID NUMBER OF K VECTORS','Need totkq > 0')
!       end if
! 
!       mpi_division = (totkq + (qmmm_mpi%numthreads-1))/qmmm_mpi%numthreads
!       qmmm_mpi%kvec_end = min(mpi_division*(qmmm_mpi%mytaskid+1),totkq)
!       qmmm_mpi%kvec_start = min(mpi_division*qmmm_mpi%mytaskid+1,totkq+1)
!       qmmm_mpi%totkq_count = qmmm_mpi%kvec_end-qmmm_mpi%kvec_start+1
! 
  #ifdef MPI
!       if (qmmm_mpi%master) then
!         write (6,'(/a)') '|QMMM: KVector division among threads:'
!         write (6,'(a)') '|QMMM:                  Start       End      Count'
! 
! !The FOLLOWING CODE SHOULD WORK FINE BUT THE INTEL COMPILER SEEMS TO MISCOMPILE
! !THE i=1,iminus loop DUE TO A COMPILER BUG. SO I HAVE WRITTEN A WORK AROUND BELOW.
! !        !Already know my own.
! !        write(6,'(a,i8,a,i8,a,i8,a)') &
! !              '|QMMM: Thread(   0): ',qmmm_mpi%kvec_start,'->',qmmm_mpi%kvec_end, &
! !                                     '  (',qmmm_mpi%kvec_end-qmmm_mpi%kvec_start+1,')'
! !        iminus = qmmm_mpi%numthreads-1
! !        do i = 1, iminus
! !          call mpi_recv(istartend,2,mpi_integer,i,i,qmmm_mpi%commqmmm,istatus,ier)
! !          write(6,'(a,i4,a,i8,a,i8,a,i8,a)') &
! !              '|QMMM: Thread(',i,'): ',istartend(1),'->',istartend(2), &
! !                                     '  (',istartend(2)-istartend(1)+1,')'
! !        end do
! !      else
! !        !Send a message to the master with our counts in.
! !        istartend(1) = qmmm_mpi%kvec_start
! !        istartend(2) = qmmm_mpi%kvec_end
! !        call mpi_ssend(istartend,2,mpi_integer,0,qmmm_mpi%mytaskid,qmmm_mpi%commqmmm,ier)
! !      end if
  
! !WORKAROUND FOR BUGGY INTEL COMPILER
!         allocate( gather_array(2*qmmm_mpi%numthreads), stat=ier)
          REQUIRE(ier == 0)
!       end if
!       istartend(1) = qmmm_mpi%kvec_start
!       istartend(2) = qmmm_mpi%kvec_end
! 
!       call mpi_gather(istartend, 2, MPI_INTEGER, gather_array, 2, MPI_INTEGER, 0, qmmm_mpi%commqmmm, ier)
!       
!       if (qmmm_mpi%master) then  
!         do i = 1, qmmm_mpi%numthreads
!           write(6,'(a,i4,a,i8,a,i8,a,i8,a)') &
!               '|QMMM: Thread(',i-1,'): ',gather_array(2*i-1),'->',gather_array(2*i), &
!                                      '  (',gather_array(2*i)-gather_array(2*i-1)+1,')'
!         end do
!         deallocate( gather_array, stat=ier)
          REQUIRE(ier == 0)
!       end if
! 
! #endif
! !We only allocate these as the number of kvectors this cpu does since totkq_count is
! !qmmm_mpi%kvec_end-qmmm_mpi%kvec_start+1
!       allocate ( qmewald%kvec(qmmm_mpi%totkq_count),stat=ier )
!       REQUIRE(ier == 0)
!       allocate ( qmewald%dkvec(3,qmmm_mpi%totkq_count),stat=ier )
!       REQUIRE(ier == 0)
!       allocate ( qmewald%dmkv(3,qmmm_mpi%totkq_count),stat=ier )
!       REQUIRE(ier == 0)
!       if (.not. qmmm_nml%qm_pme) then
!         allocate ( qmewald%ktable(6,natom,qmmm_mpi%totkq_count), stat=ier )
          REQUIRE(ier == 0)
        end if
+       allocate ( qmewald%qmktable(6,nquant+nlink,qmmm_mpi%totkq_count), stat=ier )
+       REQUIRE(ier == 0)
  
        return