--- trunk/OOPSE/libmdtools/do_Forces.F90 2003/12/19 20:36:35 891 +++ trunk/OOPSE/libmdtools/do_Forces.F90 2004/04/24 04:31:36 1132 @@ -4,7 +4,7 @@ !! @author Charles F. Vardeman II !! @author Matthew Meineke -!! @version $Id: do_Forces.F90,v 1.40 2003-12-19 20:36:35 mmeineke Exp $, $Date: 2003-12-19 20:36:35 $, $Name: not supported by cvs2svn $, $Revision: 1.40 $ +!! @version $Id: do_Forces.F90,v 1.51 2004-04-24 04:31:36 tim Exp $, $Date: 2004-04-24 04:31:36 $, $Name: not supported by cvs2svn $, $Revision: 1.51 $ module do_Forces use force_globals @@ -15,6 +15,7 @@ module do_Forces use lj use sticky_pair use dipole_dipole + use charge_charge use reaction_field use gb_pair use vector_class @@ -30,14 +31,30 @@ module do_Forces #define __FORTRAN90 #include "fForceField.h" - logical, save :: do_forces_initialized = .false., haveRlist = .false. + logical, save :: haveRlist = .false. + logical, save :: haveNeighborList = .false. logical, save :: havePolicies = .false. + logical, save :: haveSIMvariables = .false. + logical, save :: havePropertyMap = .false. + logical, save :: haveSaneForceField = .false. logical, save :: FF_uses_LJ logical, save :: FF_uses_sticky + logical, save :: FF_uses_charges logical, save :: FF_uses_dipoles logical, save :: FF_uses_RF logical, save :: FF_uses_GB logical, save :: FF_uses_EAM + logical, save :: SIM_uses_LJ + logical, save :: SIM_uses_sticky + logical, save :: SIM_uses_charges + logical, save :: SIM_uses_dipoles + logical, save :: SIM_uses_RF + logical, save :: SIM_uses_GB + logical, save :: SIM_uses_EAM + logical, save :: SIM_requires_postpair_calc + logical, save :: SIM_requires_prepair_calc + logical, save :: SIM_uses_directional_atoms + logical, save :: SIM_uses_PBC real(kind=dp), save :: rlist, rlistsq @@ -45,6 +62,7 @@ module do_Forces public :: do_force_loop public :: setRlistDF + #ifdef PROFILE public :: getforcetime real, save :: forceTime = 0 @@ -52,6 +70,19 @@ contains integer :: nLoops #endif + type :: Properties + logical :: is_lj = .false. + logical :: is_sticky = .false. + logical :: is_dp = .false. + logical :: is_gb = .false. + logical :: is_eam = .false. + logical :: is_charge = .false. + real(kind=DP) :: charge = 0.0_DP + real(kind=DP) :: dipole_moment = 0.0_DP + end type Properties + + type(Properties), dimension(:),allocatable :: PropertyMap + contains subroutine setRlistDF( this_rlist ) @@ -62,10 +93,140 @@ contains rlistsq = rlist * rlist haveRlist = .true. - if( havePolicies ) do_forces_initialized = .true. end subroutine setRlistDF + + subroutine createPropertyMap(status) + integer :: nAtypes + integer :: status + integer :: i + logical :: thisProperty + real (kind=DP) :: thisDPproperty + + status = 0 + + nAtypes = getSize(atypes) + + if (nAtypes == 0) then + status = -1 + return + end if + + if (.not. allocated(PropertyMap)) then + allocate(PropertyMap(nAtypes)) + endif + + do i = 1, nAtypes + call getElementProperty(atypes, i, "is_LJ", thisProperty) + PropertyMap(i)%is_LJ = thisProperty + + call getElementProperty(atypes, i, "is_Charge", thisProperty) + PropertyMap(i)%is_Charge = thisProperty + + if (thisProperty) then + call getElementProperty(atypes, i, "charge", thisDPproperty) + PropertyMap(i)%charge = thisDPproperty + endif + + call getElementProperty(atypes, i, "is_DP", thisProperty) + PropertyMap(i)%is_DP = thisProperty + + if (thisProperty) then + call getElementProperty(atypes, i, "dipole_moment", thisDPproperty) + PropertyMap(i)%dipole_moment = thisDPproperty + endif + + call getElementProperty(atypes, i, "is_Sticky", thisProperty) + PropertyMap(i)%is_Sticky = thisProperty + call getElementProperty(atypes, i, "is_GB", thisProperty) + PropertyMap(i)%is_GB = thisProperty + call getElementProperty(atypes, i, "is_EAM", thisProperty) + PropertyMap(i)%is_EAM = thisProperty + end do + + havePropertyMap = .true. + + end subroutine createPropertyMap + + subroutine setSimVariables() + SIM_uses_LJ = SimUsesLJ() + SIM_uses_sticky = SimUsesSticky() + SIM_uses_charges = SimUsesCharges() + SIM_uses_dipoles = SimUsesDipoles() + SIM_uses_RF = SimUsesRF() + SIM_uses_GB = SimUsesGB() + SIM_uses_EAM = SimUsesEAM() + SIM_requires_postpair_calc = SimRequiresPostpairCalc() + SIM_requires_prepair_calc = SimRequiresPrepairCalc() + SIM_uses_directional_atoms = SimUsesDirectionalAtoms() + SIM_uses_PBC = SimUsesPBC() + + haveSIMvariables = .true. + + return + end subroutine setSimVariables + subroutine doReadyCheck(error) + integer, intent(out) :: error + + integer :: myStatus + + error = 0 + + if (.not. havePropertyMap) then + + myStatus = 0 + + call createPropertyMap(myStatus) + + if (myStatus .ne. 0) then + write(default_error, *) 'createPropertyMap failed in do_Forces!' + error = -1 + return + endif + endif + + if (.not. haveSIMvariables) then + call setSimVariables() + endif + + if (.not. haveRlist) then + write(default_error, *) 'rList has not been set in do_Forces!' + error = -1 + return + endif + + if (SIM_uses_LJ .and. FF_uses_LJ) then + if (.not. havePolicies) then + write(default_error, *) 'LJ mixing Policies have not been set in do_Forces!' + error = -1 + return + endif + endif + + if (.not. haveNeighborList) then + write(default_error, *) 'neighbor list has not been initialized in do_Forces!' + error = -1 + return + end if + + if (.not. haveSaneForceField) then + write(default_error, *) 'Force Field is not sane in do_Forces!' + error = -1 + return + end if + +#ifdef IS_MPI + if (.not. isMPISimSet()) then + write(default_error,*) "ERROR: mpiSimulation has not been initialized!" + error = -1 + return + endif +#endif + return + end subroutine doReadyCheck + + subroutine init_FF(LJMIXPOLICY, use_RF_c, thisStat) integer, intent(in) :: LJMIXPOLICY @@ -90,13 +251,17 @@ contains FF_uses_LJ = .false. FF_uses_sticky = .false. + FF_uses_charges = .false. FF_uses_dipoles = .false. FF_uses_GB = .false. FF_uses_EAM = .false. call getMatchingElementList(atypes, "is_LJ", .true., nMatches, MatchList) if (nMatches .gt. 0) FF_uses_LJ = .true. - + + call getMatchingElementList(atypes, "is_Charge", .true., nMatches, MatchList) + if (nMatches .gt. 0) FF_uses_charges = .true. + call getMatchingElementList(atypes, "is_DP", .true., nMatches, MatchList) if (nMatches .gt. 0) FF_uses_dipoles = .true. @@ -110,6 +275,15 @@ contains call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList) if (nMatches .gt. 0) FF_uses_EAM = .true. + !! Assume sanity (for the sake of argument) + haveSaneForceField = .true. + !! + if (FF_uses_charges) then + dielect = getDielect() + call initialize_charge(dielect) + endif + + !! check to make sure the FF_uses_RF setting makes sense if (FF_uses_dipoles) then @@ -121,6 +295,7 @@ contains if (FF_uses_RF) then write(default_error,*) 'Using Reaction Field with no dipoles? Huh?' thisStat = -1 + haveSaneForceField = .false. return endif endif @@ -135,18 +310,22 @@ contains case default write(default_error,*) 'unknown LJ Mixing Policy!' thisStat = -1 + haveSaneForceField = .false. return end select if (my_status /= 0) then thisStat = -1 + haveSaneForceField = .false. return end if + havePolicies = .true. endif if (FF_uses_sticky) then call check_sticky_FF(my_status) if (my_status /= 0) then thisStat = -1 + haveSaneForceField = .false. return end if endif @@ -155,38 +334,35 @@ contains if (FF_uses_EAM) then call init_EAM_FF(my_status) if (my_status /= 0) then - write(*,*) "init_EAM_FF returned a bad status" + write(default_error, *) "init_EAM_FF returned a bad status" thisStat = -1 + haveSaneForceField = .false. return end if endif - - if (FF_uses_GB) then call check_gb_pair_FF(my_status) if (my_status .ne. 0) then thisStat = -1 + haveSaneForceField = .false. return endif endif if (FF_uses_GB .and. FF_uses_LJ) then endif - if (.not. do_forces_initialized) then + if (.not. haveNeighborList) 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 return endif + haveNeighborList = .true. endif - - havePolicies = .true. - if( haveRlist ) do_forces_initialized = .true. - end subroutine init_FF @@ -195,15 +371,16 @@ 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 - !! Unit vectors for dipoles (lab frame) - real( kind = dp ), dimension(3,getNlocal()) :: u_l + real( kind = dp), dimension(9,nLocal) :: A + !! Unit vectors for dipoles (lab frame) + 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 real ( kind = dp ) :: pot @@ -216,7 +393,6 @@ contains integer :: ncol integer :: nprocs #endif - integer :: nlocal integer :: natoms logical :: update_nlist integer :: i, j, jbeg, jend, jnab @@ -224,11 +400,12 @@ contains real( kind = DP ) :: rijsq real(kind=dp),dimension(3) :: d real(kind=dp) :: rfpot, mu_i, virial - integer :: me_i + integer :: me_i, me_j logical :: is_dp_i integer :: neighborListSize integer :: listerror, error integer :: localError + integer :: propPack_i, propPack_j real(kind=dp) :: listSkin = 1.0 @@ -236,26 +413,24 @@ 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 - call check_initialization(localError) + call doReadyCheck(localError) if ( localError .ne. 0 ) then - call handleError("do_force_loop","Not Initialized") + call handleError("do_force_loop", "Not Initialized") error = -1 return end if call zero_work_arrays() + do_pot = do_pot_c do_stress = do_stress_c - ! Gather all information needed by all force loops: #ifdef IS_MPI @@ -263,7 +438,7 @@ contains call gather(q,q_Row,plan_row3d) call gather(q,q_Col,plan_col3d) - if (FF_UsesDirectionalAtoms() .and. SimUsesDirectionalAtoms()) then + if (FF_UsesDirectionalAtoms() .and. SIM_uses_directional_atoms) then call gather(u_l,u_l_Row,plan_row3d) call gather(u_l,u_l_Col,plan_col3d) @@ -279,7 +454,7 @@ contains nloops = nloops + 1 #endif - if (FF_RequiresPrepairCalc() .and. SimRequiresPrepairCalc()) then + if (FF_RequiresPrepairCalc() .and. SIM_requires_prepair_calc) then !! See if we need to update neighbor lists call checkNeighborList(nlocal, q, listSkin, update_nlist) !! if_mpi_gather_stuff_for_prepair @@ -451,6 +626,7 @@ contains nlist = 0 do i = 1, nrow + point(i) = nlist + 1 inner: do j = 1, ncol @@ -599,7 +775,7 @@ contains f(1:3,i) = f(1:3,i) + f_temp(1:3,i) end do - if (FF_UsesDirectionalAtoms() .and. SimUsesDirectionalAtoms()) then + if (FF_UsesDirectionalAtoms() .and. SIM_uses_directional_atoms) then t_temp = 0.0_dp call scatter(t_Row,t_temp,plan_row3d) do i = 1,nlocal @@ -633,10 +809,10 @@ contains endif #endif - if (FF_RequiresPostpairCalc() .and. SimRequiresPostpairCalc()) then + if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then - if (FF_uses_RF .and. SimUsesRF()) then - + if (FF_uses_RF .and. SIM_uses_RF) then + #ifdef IS_MPI call scatter(rf_Row,rf,plan_row3d) call scatter(rf_Col,rf_Temp,plan_col3d) @@ -645,7 +821,7 @@ contains end do #endif - do i = 1, getNlocal() + do i = 1, nLocal rfpot = 0.0_DP #ifdef IS_MPI @@ -653,12 +829,14 @@ contains #else me_i = atid(i) #endif - call getElementProperty(atypes, me_i, "is_DP", is_DP_i) - if ( is_DP_i ) then - call getElementProperty(atypes, me_i, "dipole_moment", mu_i) + + if (PropertyMap(me_i)%is_DP) then + + mu_i = PropertyMap(me_i)%dipole_moment + !! The reaction field needs to include a self contribution !! to the field: - call accumulate_self_rf(i, mu_i, u_l) + call accumulate_self_rf(i, mu_i, u_l) !! Get the reaction field contribution to the !! potential and torques: call reaction_field_final(i, mu_i, u_l, rfpot, t, do_pot) @@ -699,116 +877,103 @@ contains #endif - end subroutine do_force_loop 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 real ( kind = dp ), intent(inout) :: rijsq real ( kind = dp ) :: r real ( kind = dp ), intent(inout) :: d(3) - logical :: is_LJ_i, is_LJ_j - logical :: is_DP_i, is_DP_j - logical :: is_GB_i, is_GB_j - logical :: is_EAM_i,is_EAM_j - logical :: is_Sticky_i, is_Sticky_j integer :: me_i, me_j + r = sqrt(rijsq) #ifdef IS_MPI if (tagRow(i) .eq. tagColumn(j)) then write(0,*) 'do_pair is doing', i , j, tagRow(i), tagColumn(j) endif - me_i = atid_row(i) me_j = atid_col(j) - #else - me_i = atid(i) me_j = atid(j) - #endif - - if (FF_uses_LJ .and. SimUsesLJ()) then - call getElementProperty(atypes, me_i, "is_LJ", is_LJ_i) - call getElementProperty(atypes, me_j, "is_LJ", is_LJ_j) - - if ( is_LJ_i .and. is_LJ_j ) & - call do_lj_pair(i, j, d, r, rijsq, pot, f, do_pot, do_stress) + + if (FF_uses_LJ .and. SIM_uses_LJ) then + + if ( PropertyMap(me_i)%is_LJ .and. PropertyMap(me_j)%is_LJ ) then + call do_lj_pair(i, j, d, r, rijsq, pot, f, do_pot, do_stress) + endif + endif - - if (FF_uses_dipoles .and. SimUsesDipoles()) then - call getElementProperty(atypes, me_i, "is_DP", is_DP_i) - call getElementProperty(atypes, me_j, "is_DP", is_DP_j) + + if (FF_uses_charges .and. SIM_uses_charges) then - if ( is_DP_i .and. is_DP_j ) then + if (PropertyMap(me_i)%is_Charge .and. PropertyMap(me_j)%is_Charge) then + call do_charge_pair(i, j, d, r, rijsq, pot, f, do_pot, do_stress) + endif + + endif + + if (FF_uses_dipoles .and. SIM_uses_dipoles) then + + if ( PropertyMap(me_i)%is_DP .and. PropertyMap(me_j)%is_DP) then call do_dipole_pair(i, j, d, r, rijsq, pot, u_l, f, t, & do_pot, do_stress) - if (FF_uses_RF .and. SimUsesRF()) then + if (FF_uses_RF .and. SIM_uses_RF) then call accumulate_rf(i, j, r, u_l) call rf_correct_forces(i, j, d, r, u_l, f, do_stress) - endif - + endif endif + endif - if (FF_uses_Sticky .and. SimUsesSticky()) then + if (FF_uses_Sticky .and. SIM_uses_sticky) then - call getElementProperty(atypes, me_i, "is_Sticky", is_Sticky_i) - call getElementProperty(atypes, me_j, "is_Sticky", is_Sticky_j) - - if ( is_Sticky_i .and. is_Sticky_j ) then + if ( PropertyMap(me_i)%is_Sticky .and. PropertyMap(me_j)%is_Sticky) then call do_sticky_pair(i, j, d, r, rijsq, A, pot, f, t, & do_pot, do_stress) endif + endif - if (FF_uses_GB .and. SimUsesGB()) then - - - call getElementProperty(atypes, me_i, "is_GB", is_GB_i) - call getElementProperty(atypes, me_j, "is_GB", is_GB_j) + if (FF_uses_GB .and. SIM_uses_GB) then - if ( is_GB_i .and. is_GB_j ) then + if ( PropertyMap(me_i)%is_GB .and. PropertyMap(me_j)%is_GB) then call do_gb_pair(i, j, d, r, rijsq, u_l, pot, f, t, & do_pot, do_stress) endif + endif - + + if (FF_uses_EAM .and. SIM_uses_EAM) then + + if ( PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) then + call do_eam_pair(i, j, d, r, rijsq, pot, f, do_pot, do_stress) + endif + + endif - - if (FF_uses_EAM .and. SimUsesEAM()) then - call getElementProperty(atypes, me_i, "is_EAM", is_EAM_i) - call getElementProperty(atypes, me_j, "is_EAM", is_EAM_j) - - if ( is_EAM_i .and. is_EAM_j ) & - call do_eam_pair(i, j, d, r, rijsq, pot, f, do_pot, do_stress) - endif - - - - end subroutine do_pair 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 @@ -838,14 +1003,13 @@ contains #endif - if (FF_uses_EAM .and. SimUsesEAM()) then - call getElementProperty(atypes, me_i, "is_EAM", is_EAM_i) - call getElementProperty(atypes, me_j, "is_EAM", is_EAM_j) - - if ( is_EAM_i .and. is_EAM_j ) & + if (FF_uses_EAM .and. SIM_uses_EAM) then + + if (PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) & call calc_EAM_prepair_rho(i, j, d, r, rijsq ) - endif + endif + end subroutine do_prepair @@ -855,7 +1019,7 @@ contains integer :: nlocal real( kind = dp ) :: pot - if (FF_uses_EAM .and. SimUsesEAM()) then + if (FF_uses_EAM .and. SIM_uses_EAM) then call calc_EAM_preforce_Frho(nlocal,pot) endif @@ -874,7 +1038,7 @@ contains d(1:3) = q_j(1:3) - q_i(1:3) ! Wrap back into periodic box if necessary - if ( SimUsesPBC() ) then + if ( SIM_uses_PBC ) then if( .not.boxIsOrthorhombic ) then ! calc the scaled coordinates. @@ -913,29 +1077,6 @@ contains r_sq = dot_product(d,d) end subroutine get_interatomic_vector - - subroutine check_initialization(error) - integer, intent(out) :: error - - error = 0 - ! Make sure we are properly initialized. - if (.not. do_forces_initialized) then - write(*,*) "Forces not initialized" - error = -1 - return - endif - -#ifdef IS_MPI - if (.not. isMPISimSet()) then - write(default_error,*) "ERROR: mpiSimulation has not been initialized!" - error = -1 - return - endif -#endif - - return - end subroutine check_initialization - subroutine zero_work_arrays() @@ -969,7 +1110,7 @@ contains #endif - if (FF_uses_EAM .and. SimUsesEAM()) then + if (FF_uses_EAM .and. SIM_uses_EAM) then call clean_EAM() endif