--- trunk/OOPSE/libmdtools/do_Forces.F90 2004/01/05 22:18:52 897 +++ trunk/OOPSE/libmdtools/do_Forces.F90 2004/01/05 22:49:14 898 @@ -4,7 +4,7 @@ !! @author Charles F. Vardeman II !! @author Matthew Meineke -!! @version $Id: do_Forces.F90,v 1.43 2004-01-05 22:18:52 chuckv Exp $, $Date: 2004-01-05 22:18:52 $, $Name: not supported by cvs2svn $, $Revision: 1.43 $ +!! @version $Id: do_Forces.F90,v 1.44 2004-01-05 22:49:14 chuckv Exp $, $Date: 2004-01-05 22:49:14 $, $Name: not supported by cvs2svn $, $Revision: 1.44 $ module do_Forces use force_globals @@ -178,7 +178,7 @@ contains endif if (.not. do_forces_initialized) then !! Create neighbor lists - call expandNeighborList(getNlocal(), my_status) + call expandNeighborList(nLocal, my_status) if (my_Status /= 0) then write(default_error,*) "SimSetup: ExpandNeighborList returned error." thisStat = -1 @@ -198,15 +198,15 @@ contains subroutine do_force_loop(q, A, u_l, f, t, tau, pot, do_pot_c, do_stress_c, & error) !! Position array provided by C, dimensioned by getNlocal - real ( kind = dp ), dimension(3,getNlocal()) :: q + real ( kind = dp ), dimension(3,nLocal) :: q !! Rotation Matrix for each long range particle in simulation. - real( kind = dp), dimension(9,getNlocal()) :: A + real( kind = dp), dimension(9,nLocal) :: A !! Unit vectors for dipoles (lab frame) - real( kind = dp ), dimension(3,getNlocal()) :: u_l + real( kind = dp ), dimension(3,nLocal) :: u_l !! Force array provided by C, dimensioned by getNlocal - real ( kind = dp ), dimension(3,getNlocal()) :: f + real ( kind = dp ), dimension(3,nLocal) :: f !! Torsion array provided by C, dimensioned by getNlocal - real( kind = dp ), dimension(3,getNlocal()) :: t + real( kind = dp ), dimension(3,nLocal) :: t !! Stress Tensor real( kind = dp), dimension(9) :: tau @@ -220,7 +220,6 @@ contains integer :: ncol integer :: nprocs #endif - integer :: nlocal integer :: natoms logical :: update_nlist integer :: i, j, jbeg, jend, jnab @@ -241,11 +240,9 @@ contains #ifdef IS_MPI pot_local = 0.0_dp - nlocal = getNlocal() nrow = getNrow(plan_row) ncol = getNcol(plan_col) #else - nlocal = getNlocal() natoms = nlocal #endif @@ -721,7 +718,7 @@ contains end do #endif - do i = 1, getNlocal() + do i = 1, nLocal rfpot = 0.0_DP #ifdef IS_MPI @@ -781,10 +778,10 @@ contains subroutine do_pair(i, j, rijsq, d, do_pot, do_stress, u_l, A, f, t, pot) real( kind = dp ) :: pot - real( kind = dp ), dimension(3,getNlocal()) :: u_l - real (kind=dp), dimension(9,getNlocal()) :: A - real (kind=dp), dimension(3,getNlocal()) :: f - real (kind=dp), dimension(3,getNlocal()) :: t + real( kind = dp ), dimension(3,nLocal) :: u_l + real (kind=dp), dimension(9,nLocal) :: A + real (kind=dp), dimension(3,nLocal) :: f + real (kind=dp), dimension(3,nLocal) :: t logical, intent(inout) :: do_pot, do_stress integer, intent(in) :: i, j @@ -870,10 +867,10 @@ contains subroutine do_prepair(i, j, rijsq, d, do_pot, do_stress, u_l, A, f, t, pot) real( kind = dp ) :: pot - real( kind = dp ), dimension(3,getNlocal()) :: u_l - real (kind=dp), dimension(9,getNlocal()) :: A - real (kind=dp), dimension(3,getNlocal()) :: f - real (kind=dp), dimension(3,getNlocal()) :: t + real( kind = dp ), dimension(3,nLocal) :: u_l + real (kind=dp), dimension(9,nLocal) :: A + real (kind=dp), dimension(3,nLocal) :: f + real (kind=dp), dimension(3,nLocal) :: t logical, intent(inout) :: do_pot, do_stress integer, intent(in) :: i, j