--- trunk/OOPSE/libmdtools/do_Forces.F90 2003/07/02 21:26:55 572 +++ trunk/OOPSE/libmdtools/do_Forces.F90 2003/12/19 20:36:35 891 @@ -4,7 +4,7 @@ !! @author Charles F. Vardeman II !! @author Matthew Meineke -!! @version $Id: do_Forces.F90,v 1.17 2003-07-02 21:26:55 mmeineke Exp $, $Date: 2003-07-02 21:26:55 $, $Name: not supported by cvs2svn $, $Revision: 1.17 $ +!! @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 $ module do_Forces use force_globals @@ -17,6 +17,9 @@ module do_Forces use dipole_dipole use reaction_field use gb_pair + use vector_class + use eam + use status #ifdef IS_MPI use mpiSimulation #endif @@ -27,7 +30,8 @@ module do_Forces #define __FORTRAN90 #include "fForceField.h" - logical, save :: do_forces_initialized = .false. + logical, save :: do_forces_initialized = .false., haveRlist = .false. + logical, save :: havePolicies = .false. logical, save :: FF_uses_LJ logical, save :: FF_uses_sticky logical, save :: FF_uses_dipoles @@ -35,11 +39,33 @@ module do_Forces logical, save :: FF_uses_GB logical, save :: FF_uses_EAM + real(kind=dp), save :: rlist, rlistsq + public :: init_FF public :: do_force_loop + public :: setRlistDF +#ifdef PROFILE + public :: getforcetime + real, save :: forceTime = 0 + real :: forceTimeInitial, forceTimeFinal + integer :: nLoops +#endif + contains + subroutine setRlistDF( this_rlist ) + + real(kind=dp) :: this_rlist + + rlist = this_rlist + rlistsq = rlist * rlist + + haveRlist = .true. + if( havePolicies ) do_forces_initialized = .true. + + end subroutine setRlistDF + subroutine init_FF(LJMIXPOLICY, use_RF_c, thisStat) integer, intent(in) :: LJMIXPOLICY @@ -87,12 +113,9 @@ contains !! check to make sure the FF_uses_RF setting makes sense if (FF_uses_dipoles) then - rrf = getRrf() - rt = getRt() - call initialize_dipole(rrf, rt) if (FF_uses_RF) then dielect = getDielect() - call initialize_rf(rrf, rt, dielect) + call initialize_rf(dielect) endif else if (FF_uses_RF) then @@ -100,17 +123,15 @@ contains thisStat = -1 return endif - endif + endif if (FF_uses_LJ) then - call getRcut(rcut) - select case (LJMIXPOLICY) case (LB_MIXING_RULE) - call init_lj_FF(LB_MIXING_RULE, rcut, my_status) + call init_lj_FF(LB_MIXING_RULE, my_status) case (EXPLICIT_MIXING_RULE) - call init_lj_FF(EXPLICIT_MIXING_RULE, rcut, my_status) + call init_lj_FF(EXPLICIT_MIXING_RULE, my_status) case default write(default_error,*) 'unknown LJ Mixing Policy!' thisStat = -1 @@ -129,6 +150,18 @@ contains return end if endif + + + if (FF_uses_EAM) then + call init_EAM_FF(my_status) + if (my_status /= 0) then + write(*,*) "init_EAM_FF returned a bad status" + thisStat = -1 + return + end if + endif + + if (FF_uses_GB) then call check_gb_pair_FF(my_status) @@ -149,9 +182,11 @@ contains return endif endif + - do_forces_initialized = .true. - + havePolicies = .true. + if( haveRlist ) do_forces_initialized = .true. + end subroutine init_FF @@ -179,13 +214,14 @@ contains real( kind = DP ) :: pot_local integer :: nrow integer :: ncol + integer :: nprocs #endif integer :: nlocal integer :: natoms logical :: update_nlist integer :: i, j, jbeg, jend, jnab integer :: nlist - real( kind = DP ) :: rijsq, rlistsq, rcutsq, rlist, rcut + real( kind = DP ) :: rijsq real(kind=dp),dimension(3) :: d real(kind=dp) :: rfpot, mu_i, virial integer :: me_i @@ -194,6 +230,8 @@ contains integer :: listerror, error integer :: localError + real(kind=dp) :: listSkin = 1.0 + !! initialize local variables #ifdef IS_MPI @@ -205,12 +243,10 @@ contains nlocal = getNlocal() natoms = nlocal #endif - - call getRcut(rcut,rc2=rcutsq) - call getRlist(rlist,rlistsq) - + call check_initialization(localError) if ( localError .ne. 0 ) then + call handleError("do_force_loop","Not Initialized") error = -1 return end if @@ -219,6 +255,7 @@ contains do_pot = do_pot_c do_stress = do_stress_c + ! Gather all information needed by all force loops: #ifdef IS_MPI @@ -235,23 +272,177 @@ contains endif #endif - + +!! Begin force loop timing: +#ifdef PROFILE + call cpu_time(forceTimeInitial) + nloops = nloops + 1 +#endif + if (FF_RequiresPrepairCalc() .and. SimRequiresPrepairCalc()) then !! See if we need to update neighbor lists - call checkNeighborList(nlocal, q, rcut, rlist, update_nlist) + call checkNeighborList(nlocal, q, listSkin, update_nlist) !! if_mpi_gather_stuff_for_prepair !! do_prepair_loop_if_needed !! if_mpi_scatter_stuff_from_prepair !! if_mpi_gather_stuff_from_prepair_to_main_loop - else - !! See if we need to update neighbor lists - call checkNeighborList(nlocal, q, rcut, rlist, update_nlist) + +!--------------------PREFORCE LOOP----------->>>>>>>>>>>>>>>>>>>>>>>>>>> +#ifdef IS_MPI + + if (update_nlist) then + + !! save current configuration, construct neighbor list, + !! and calculate forces + call saveNeighborList(nlocal, q) + + neighborListSize = size(list) + nlist = 0 + + do i = 1, nrow + point(i) = nlist + 1 + + prepair_inner: do j = 1, ncol + + if (skipThisPair(i,j)) cycle prepair_inner + + call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq) + + if (rijsq < rlistsq) then + + nlist = nlist + 1 + + if (nlist > neighborListSize) then + call expandNeighborList(nlocal, listerror) + if (listerror /= 0) then + error = -1 + write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." + return + end if + neighborListSize = size(list) + endif + + list(nlist) = j + call do_prepair(i, j, rijsq, d, do_pot, do_stress, u_l, A, f, t, pot_local) + endif + enddo prepair_inner + enddo + + point(nrow + 1) = nlist + 1 + + else !! (of update_check) + + ! use the list to find the neighbors + do i = 1, nrow + JBEG = POINT(i) + JEND = POINT(i+1) - 1 + ! check thiat molecule i has neighbors + if (jbeg .le. jend) then + + do jnab = jbeg, jend + j = list(jnab) + + call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq) + call do_prepair(i, j, rijsq, d, do_pot, do_stress, & + u_l, A, f, t, pot_local) + + enddo + endif + enddo endif -#ifdef IS_MPI +#else if (update_nlist) then + + ! save current configuration, contruct neighbor list, + ! and calculate forces + call saveNeighborList(natoms, q) + + neighborListSize = size(list) + + nlist = 0 + + do i = 1, natoms-1 + point(i) = nlist + 1 + + prepair_inner: do j = i+1, natoms + + if (skipThisPair(i,j)) cycle prepair_inner + + call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) + + + if (rijsq < rlistsq) then + + + nlist = nlist + 1 + + if (nlist > neighborListSize) then + call expandNeighborList(natoms, listerror) + if (listerror /= 0) then + error = -1 + write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." + return + end if + neighborListSize = size(list) + endif + + list(nlist) = j + + call do_prepair(i, j, rijsq, d, do_pot, do_stress, & + u_l, A, f, t, pot) + + endif + enddo prepair_inner + enddo + point(natoms) = nlist + 1 + + else !! (update) + + ! use the list to find the neighbors + do i = 1, natoms-1 + JBEG = POINT(i) + JEND = POINT(i+1) - 1 + ! check thiat molecule i has neighbors + if (jbeg .le. jend) then + + do jnab = jbeg, jend + j = list(jnab) + + call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) + call do_prepair(i, j, rijsq, d, do_pot, do_stress, & + u_l, A, f, t, pot) + + enddo + endif + enddo + endif +#endif + !! Do rest of preforce calculations + !! do necessary preforce calculations + call do_preforce(nlocal,pot) + ! we have already updated the neighbor list set it to false... + update_nlist = .false. + else + !! See if we need to update neighbor lists for non pre-pair + call checkNeighborList(nlocal, q, listSkin, update_nlist) + endif + + + + + +!---------------------------------MAIN Pair LOOP->>>>>>>>>>>>>>>>>>>>>>>>>>>> + + + + + +#ifdef IS_MPI + + if (update_nlist) then !! save current configuration, construct neighbor list, !! and calculate forces call saveNeighborList(nlocal, q) @@ -268,7 +459,7 @@ contains call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq) - if (rijsq < rlistsq) then + if (rijsq < rlistsq) then nlist = nlist + 1 @@ -284,10 +475,9 @@ contains list(nlist) = j - if (rijsq < rcutsq) then - call do_pair(i, j, rijsq, d, do_pot, do_stress, & - u_l, A, f, t, pot_local) - endif + call do_pair(i, j, rijsq, d, do_pot, do_stress, & + u_l, A, f, t, pot_local) + endif enddo inner enddo @@ -318,7 +508,7 @@ contains #else if (update_nlist) then - + ! save current configuration, contruct neighbor list, ! and calculate forces call saveNeighborList(natoms, q) @@ -337,7 +527,7 @@ contains call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) - if (rijsq < rlistsq) then + if (rijsq < rlistsq) then nlist = nlist + 1 @@ -353,10 +543,9 @@ contains list(nlist) = j - if (rijsq < rcutsq) then - call do_pair(i, j, rijsq, d, do_pot, do_stress, & + call do_pair(i, j, rijsq, d, do_pot, do_stress, & u_l, A, f, t, pot) - endif + endif enddo inner enddo @@ -387,7 +576,14 @@ contains #endif ! phew, done with main loop. - + +!! Do timing +#ifdef PROFILE + call cpu_time(forceTimeFinal) + forceTime = forceTime + forceTimeFinal - forceTimeInitial +#endif + + #ifdef IS_MPI !!distribute forces @@ -499,9 +695,11 @@ contains tau = tau_Temp virial = virial_Temp endif - + #endif + + end subroutine do_force_loop subroutine do_pair(i, j, rijsq, d, do_pot, do_stress, u_l, A, f, t, pot) @@ -520,13 +718,12 @@ contains 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) @@ -555,7 +752,6 @@ contains call getElementProperty(atypes, me_j, "is_DP", is_DP_j) if ( is_DP_i .and. is_DP_j ) 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 @@ -580,6 +776,7 @@ contains 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) @@ -589,9 +786,83 @@ contains 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 + + 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_EAM_i, is_EAM_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_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 calc_EAM_prepair_rho(i, j, d, r, rijsq ) + endif + end subroutine do_prepair + + + + subroutine do_preforce(nlocal,pot) + integer :: nlocal + real( kind = dp ) :: pot + + if (FF_uses_EAM .and. SimUsesEAM()) then + call calc_EAM_preforce_Frho(nlocal,pot) + endif + + + end subroutine do_preforce + + subroutine get_interatomic_vector(q_i, q_j, d, r_sq) real (kind = dp), dimension(3) :: q_i @@ -649,6 +920,7 @@ contains error = 0 ! Make sure we are properly initialized. if (.not. do_forces_initialized) then + write(*,*) "Forces not initialized" error = -1 return endif @@ -696,6 +968,15 @@ contains #endif + + if (FF_uses_EAM .and. SimUsesEAM()) then + call clean_EAM() + endif + + + + + rf = 0.0_dp tau_Temp = 0.0_dp virial_Temp = 0.0_dp @@ -808,4 +1089,13 @@ end module do_Forces doesit = FF_uses_RF end function FF_RequiresPostpairCalc +#ifdef PROFILE + function getforcetime() result(totalforcetime) + real(kind=dp) :: totalforcetime + totalforcetime = forcetime + end function getforcetime +#endif + +!! This cleans componets of force arrays belonging only to fortran + end module do_Forces