? src/sander/amber10_bugfix.full_pimd_and_neb
Index: src/sander/force.f
===================================================================
RCS file: /raid5/case/cvsroot/amber10/src/sander/force.f,v
retrieving revision 9.68
diff -p -r9.68 force.f
*** src/sander/force.f	7 Apr 2008 16:35:55 -0000	9.68
--- src/sander/force.f	10 Sep 2008 15:10:44 -0000
*************** subroutine force(xx,ix,ih,ipairs,x,f,ene
*** 1144,1151 ****
        bnd_vir = bnd_vir/nbead
        call pimd_full_spring_force(x,f,real_mass,Epot_spring,Epot_deriv,dvdl)
  # ifdef MPI
!       call mpi_reduce(ener,totener(23),28,MPI_DOUBLE_PRECISION, &
!                       MPI_SUM,0,commmaster,ierr)
  # endif
  #endif
        ! Pass dvdl = dV/dl for TI w.r.t. mass.
--- 1144,1151 ----
        bnd_vir = bnd_vir/nbead
        call pimd_full_spring_force(x,f,real_mass,Epot_spring,Epot_deriv,dvdl)
  # ifdef MPI
!       if(master) call mpi_reduce(ener,totener(23),28,MPI_DOUBLE_PRECISION, &
!                                  MPI_SUM,0,commmaster,ierr)
  # endif
  #endif
        ! Pass dvdl = dV/dl for TI w.r.t. mass.
Index: src/sander/pimd_force.f
===================================================================
RCS file: /raid5/case/cvsroot/amber10/src/sander/pimd_force.f,v
retrieving revision 9.21
diff -p -r9.21 pimd_force.f
*** src/sander/pimd_force.f	7 Apr 2008 16:35:56 -0000	9.21
--- src/sander/pimd_force.f	10 Sep 2008 15:10:44 -0000
*************** subroutine full_neb_forces(mass,x,f,v,ep
*** 710,720 ****
     end do
  
     !ezero is the higher energy of the two end points
!    ezero = max( nrg_all(1), nrg_all(ncopy) )
     
     !emax is the highest energy of all the points
     emax = nrg_all(1)
!    do rep = 2, ncopy
        emax = max(emax, nrg_all(rep))
     end do
     
--- 710,720 ----
     end do
  
     !ezero is the higher energy of the two end points
!    ezero = max( nrg_all(1), nrg_all(nbead) )
     
     !emax is the highest energy of all the points
     emax = nrg_all(1)
!    do rep = 2, nbead
        emax = max(emax, nrg_all(rep))
     end do
     
Index: src/sander/runmd.f
===================================================================
RCS file: /raid5/case/cvsroot/amber10/src/sander/runmd.f,v
retrieving revision 9.82
diff -p -r9.82 runmd.f
*** src/sander/runmd.f	7 Apr 2008 16:35:56 -0000	9.82
--- src/sander/runmd.f	10 Sep 2008 15:10:45 -0000
*************** subroutine runmd(xx,ix,ih,ipairs,x,winv,
*** 2411,2419 ****
  #ifndef LES
        if ( ipimd>0 .or. ineb>0 ) then
  #  ifdef MPI
!          call mpi_reduce(ener(2),totener(2),1,MPI_DOUBLE_PRECISION, &
!                          mpi_sum,0,commmaster,ierr)
! #  endif
        endif
  
        ! Passing of dvdl=dV/dl for TI w.r.t. mass
--- 2411,2419 ----
  #ifndef LES
        if ( ipimd>0 .or. ineb>0 ) then
  #  ifdef MPI
!          if(master) call mpi_reduce(ener(2),totener(2),1,MPI_DOUBLE_PRECISION, &
!                                     MPI_SUM,0,commmaster,ierr)
! #  endif 
        endif
  
        ! Passing of dvdl=dV/dl for TI w.r.t. mass
Index: src/sander/sander.f
===================================================================
RCS file: /raid5/case/cvsroot/amber10/src/sander/sander.f,v
retrieving revision 9.61
diff -p -r9.61 sander.f
*** src/sander/sander.f	27 Mar 2008 15:47:22 -0000	9.61
--- src/sander/sander.f	10 Sep 2008 15:10:45 -0000
*************** subroutine sander()
*** 989,995 ****
              write (6,'(a,i4)') "REMD: Getting initial energy for replica ",repnum
  #endif  /* MPI */
  
!       if ( ipimd > 0 .or. ineb > 0 ) then
           call pimd_init(natom,x(lmass),x(lwinv),x(lvel),ipimd)
        end if
  
--- 989,995 ----
              write (6,'(a,i4)') "REMD: Getting initial energy for replica ",repnum
  #endif  /* MPI */
  
!       if ( ipimd > 0 ) then
           call pimd_init(natom,x(lmass),x(lwinv),x(lvel),ipimd)
        end if