--- trunk/OOPSE/libmdtools/do_Forces.F90 2003/07/01 22:39:53 571 +++ trunk/OOPSE/libmdtools/do_Forces.F90 2004/05/26 16:41:23 1197 @@ -4,19 +4,24 @@ !! @author Charles F. Vardeman II !! @author Matthew Meineke -!! @version $Id: do_Forces.F90,v 1.16 2003-07-01 22:39:53 gezelter Exp $, $Date: 2003-07-01 22:39:53 $, $Name: not supported by cvs2svn $, $Revision: 1.16 $ +!! @version $Id: do_Forces.F90,v 1.62 2004-05-26 16:41:23 gezelter Exp $, $Date: 2004-05-26 16:41:23 $, $Name: not supported by cvs2svn $, $Revision: 1.62 $ module do_Forces use force_globals use simulation use definitions use atype_module + use switcheroo use neighborLists use lj use sticky_pair use dipole_dipole + use charge_charge use reaction_field use gb_pair + use vector_class + use eam + use status #ifdef IS_MPI use mpiSimulation #endif @@ -26,19 +31,207 @@ module do_Forces #define __FORTRAN90 #include "fForceField.h" +#include "fSwitchingFunction.h" - logical, save :: do_forces_initialized = .false. + INTEGER, PARAMETER:: PREPAIR_LOOP = 1 + INTEGER, PARAMETER:: PAIR_LOOP = 2 + + 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 + logical, save :: SIM_uses_molecular_cutoffs + 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 + + 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 ) + + real(kind=dp) :: this_rlist + + rlist = this_rlist + rlistsq = rlist * rlist + + haveRlist = .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() + !SIM_uses_molecular_cutoffs = SimUsesMolecularCutoffs() + + 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) @@ -64,13 +257,17 @@ 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. @@ -84,149 +281,179 @@ 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. + !! 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 write(default_error,*) 'Using Reaction Field with no dipoles? Huh?' thisStat = -1 + haveSaneForceField = .false. 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 + 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 - + + + if (FF_uses_EAM) then + call init_EAM_FF(my_status) + if (my_status /= 0) then + 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 - do_forces_initialized = .true. - + + end subroutine init_FF !! Does force loop over i,j pairs. Calls do_pair to calculates forces. !-------------------------------------------------------------> - subroutine do_force_loop(q, A, u_l, f, t, tau, pot, do_pot_c, do_stress_c, & - error) + subroutine do_force_loop(q, q_group, 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 + !! molecular center-of-mass position array + real ( kind = dp ), dimension(3, nGroup) :: q_group !! 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 real ( kind = dp ) :: pot logical ( kind = 2) :: do_pot_c, do_stress_c logical :: do_pot logical :: do_stress + logical :: in_switching_region #ifdef IS_MPI real( kind = DP ) :: pot_local integer :: nrow integer :: ncol + integer :: nprocs + integer :: nrow_group + integer :: ncol_group #endif - integer :: nlocal integer :: natoms logical :: update_nlist - integer :: i, j, jbeg, jend, jnab + integer :: i, j, jstart, jend, jnab + integer :: istart, iend + integer :: ia, jb, atom1, atom2 integer :: nlist - real( kind = DP ) :: rijsq, rlistsq, rcutsq, rlist, rcut - real(kind=dp),dimension(3) :: d + real( kind = DP ) :: ratmsq, rgrpsq, rgrp, vpair, vij + real( kind = DP ) :: sw, dswdr, swderiv, mf + real(kind=dp),dimension(3) :: d_atm, d_grp, fpair, fij real(kind=dp) :: rfpot, mu_i, virial - integer :: me_i + integer :: me_i, me_j, n_in_i, n_in_j logical :: is_dp_i integer :: neighborListSize integer :: listerror, error integer :: localError + integer :: propPack_i, propPack_j + integer :: loopStart, loopEnd, loop + real(kind=dp) :: listSkin = 1.0 + !! initialize local variables - + #ifdef IS_MPI pot_local = 0.0_dp - nlocal = getNlocal() nrow = getNrow(plan_row) ncol = getNcol(plan_col) + nrow_group = getNrowGroup(plan_row) + ncol_group = getNcolGroup(plan_col) #else - nlocal = getNlocal() natoms = nlocal #endif - - call getRcut(rcut,rc2=rcutsq) - call getRlist(rlist,rlistsq) - call check_initialization(localError) + call doReadyCheck(localError) if ( localError .ne. 0 ) then + 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 + + call gather(q, q_Row, plan_row3d) + call gather(q, q_Col, plan_col3d) - call gather(q,q_Row,plan_row3d) - call gather(q,q_Col,plan_col3d) + call gather(q_group, q_group_Row, plan_row_Group_3d) + call gather(q_group, q_group_Col, plan_col_Group_3d) - 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) @@ -236,174 +463,233 @@ contains #endif - if (FF_RequiresPrepairCalc() .and. SimRequiresPrepairCalc()) then - !! See if we need to update neighbor lists - call checkNeighborList(nlocal, q, rcut, rlist, 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 + !! Begin force loop timing: +#ifdef PROFILE + call cpu_time(forceTimeInitial) + nloops = nloops + 1 +#endif + + loopEnd = PAIR_LOOP + if (FF_RequiresPrepairCalc() .and. SIM_requires_prepair_calc) then + loopStart = PREPAIR_LOOP else - !! See if we need to update neighbor lists - call checkNeighborList(nlocal, q, rcut, rlist, update_nlist) + loopStart = PAIR_LOOP endif - -#ifdef IS_MPI - - if (update_nlist) then + + do loop = loopStart, loopEnd + + ! See if we need to update neighbor lists + ! (but only on the first time through): + if (loop .eq. loopStart) then + call checkNeighborList(nGroup, q_group, listSkin, update_nlist) + endif - !! 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 - - inner: do j = 1, ncol - - if (skipThisPair(i,j)) cycle 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 - - if (rijsq < rcutsq) then - call do_pair(i, j, rijsq, d, do_pot, do_stress, & - u_l, A, f, t, pot_local) - endif - endif - enddo inner - enddo - - point(nrow + 1) = nlist + 1 + if (update_nlist) then + !! save current configuration and construct neighbor list + call saveNeighborList(nGroup, q_group) + neighborListSize = size(list) + nlist = 0 + endif - 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_pair(i, j, rijsq, d, do_pot, do_stress, & - u_l, A, f, t, pot_local) - - enddo - endif - enddo - endif - + istart = 1 +#ifdef IS_MPI + iend = nrow_group #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 + iend = nGroup - 1 +#endif + outer: do i = istart, iend - inner: do j = i+1, natoms - - if (skipThisPair(i,j)) cycle inner - - call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) - - - if (rijsq < rlistsq) then + if (update_nlist) point(i) = nlist + 1 + + n_in_i = groupStart(i+1) - groupStart(i) + + if (update_nlist) then +#ifdef IS_MPI + jstart = 1 + jend = ncol_group +#else + jstart = i+1 + jend = nGroup +#endif + else + jstart = point(i) + jend = point(i+1) - 1 + ! make sure group i has neighbors + if (jstart .gt. jend) cycle outer + endif + + do jnab = jstart, jend + if (update_nlist) then + j = jnab + else + j = list(jnab) + endif +#ifdef IS_MPI + call get_interatomic_vector(q_group_Row(:,i), & + q_group_Col(:,j), d_grp, rgrpsq) +#else + call get_interatomic_vector(q_group(:,i), & + q_group(:,j), d_grp, rgrpsq) +#endif + if (rgrpsq < rlistsq) then + if (update_nlist) then + nlist = nlist + 1 + + if (nlist > neighborListSize) then + call expandNeighborList(nGroup, 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 + endif - 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) + if (loop .eq. PAIR_LOOP) then + vij = 0.0d0 + fij(1:3) = 0.0d0 endif - list(nlist) = j + call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, & + in_switching_region) - if (rijsq < rcutsq) then - call do_pair(i, j, rijsq, d, do_pot, do_stress, & - u_l, A, f, t, pot) + n_in_j = groupStart(j+1) - groupStart(j) + + do ia = groupStart(i), groupStart(i+1)-1 + + atom1 = groupList(ia) + + inner: do jb = groupStart(j), groupStart(j+1)-1 + + atom2 = groupList(jb) + + if (skipThisPair(atom1, atom2)) cycle inner + + if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then + d_atm(1:3) = d_grp(1:3) + ratmsq = rgrpsq + else +#ifdef IS_MPI + call get_interatomic_vector(q_Row(:,atom1), & + q_Col(:,atom2), d_atm, ratmsq) +#else + call get_interatomic_vector(q(:,atom1), & + q(:,atom2), d_atm, ratmsq) +#endif + endif + if (loop .eq. PREPAIR_LOOP) then +#ifdef IS_MPI + call do_prepair(atom1, atom2, ratmsq, d_atm, sw, & + rgrpsq, d_grp, do_pot, do_stress, & + u_l, A, f, t, pot_local) +#else + call do_prepair(atom1, atom2, ratmsq, d_atm, sw, & + rgrpsq, d_grp, do_pot, do_stress, & + u_l, A, f, t, pot) +#endif + else +#ifdef IS_MPI + call do_pair(atom1, atom2, ratmsq, d_atm, sw, & + do_pot, & + u_l, A, f, t, pot_local, vpair, fpair) +#else + call do_pair(atom1, atom2, ratmsq, d_atm, sw, & + do_pot, & + u_l, A, f, t, pot, vpair, fpair) +#endif + vij = vij + vpair + fij(1:3) = fij(1:3) + fpair(1:3) + endif + enddo inner + enddo + + if (loop .eq. PAIR_LOOP) then + if (in_switching_region) then + swderiv = vij*dswdr/rgrp + fij(1) = fij(1) + swderiv*d_grp(1) + fij(2) = fij(2) + swderiv*d_grp(2) + fij(3) = fij(3) + swderiv*d_grp(3) + + do ia=groupStart(i), groupStart(i+1)-1 + atom1=groupList(ia) + mf = mfact(atom1) +#ifdef IS_MPI + f_Row(1,atom1) = f_Row(1,atom1) + swderiv*d_grp(1)*mf + f_Row(2,atom1) = f_Row(2,atom1) + swderiv*d_grp(2)*mf + f_Row(3,atom1) = f_Row(3,atom1) + swderiv*d_grp(3)*mf +#else + f(1,atom1) = f(1,atom1) + swderiv*d_grp(1)*mf + f(2,atom1) = f(2,atom1) + swderiv*d_grp(2)*mf + f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf +#endif + enddo + + do jb=groupStart(j), groupStart(j+1)-1 + atom2=groupList(jb) + mf = mfact(atom2) +#ifdef IS_MPI + f_Col(1,atom2) = f_Col(1,atom2) - swderiv*d_grp(1)*mf + f_Col(2,atom2) = f_Col(2,atom2) - swderiv*d_grp(2)*mf + f_Col(3,atom2) = f_Col(3,atom2) - swderiv*d_grp(3)*mf +#else + f(1,atom2) = f(1,atom2) - swderiv*d_grp(1)*mf + f(2,atom2) = f(2,atom2) - swderiv*d_grp(2)*mf + f(3,atom2) = f(3,atom2) - swderiv*d_grp(3)*mf +#endif + enddo + endif + + if (do_stress) call add_stress_tensor(d_grp, fij) endif - endif - enddo inner - enddo + end if + enddo + enddo outer - 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_pair(i, j, rijsq, d, do_pot, do_stress, & - u_l, A, f, t, pot) - - enddo + if (update_nlist) then +#ifdef IS_MPI + point(nrow_group + 1) = nlist + 1 +#else + point(nGroup) = nlist + 1 +#endif + if (loop .eq. PREPAIR_LOOP) then + ! we just did the neighbor list update on the first + ! pass, so we don't need to do it + ! again on the second pass + update_nlist = .false. endif - enddo - endif + endif + + if (loop .eq. PREPAIR_LOOP) then + call do_preforce(nlocal, pot) + endif + + enddo -#endif + !! Do timing +#ifdef PROFILE + call cpu_time(forceTimeFinal) + forceTime = forceTime + forceTimeFinal - forceTimeInitial +#endif - ! phew, done with main loop. - #ifdef IS_MPI !!distribute forces - + f_temp = 0.0_dp call scatter(f_Row,f_temp,plan_row3d) do i = 1,nlocal f(1:3,i) = f(1:3,i) + f_temp(1:3,i) end do - + f_temp = 0.0_dp call scatter(f_Col,f_temp,plan_col3d) do i = 1,nlocal 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 @@ -420,7 +706,7 @@ contains if (do_pot) then ! scatter/gather pot_row into the members of my column call scatter(pot_Row, pot_Temp, plan_row) - + ! scatter/gather pot_local into all other procs ! add resultant to get total pot do i = 1, nlocal @@ -428,18 +714,18 @@ contains enddo pot_Temp = 0.0_DP - + call scatter(pot_Col, pot_Temp, plan_col) do i = 1, nlocal pot_local = pot_local + pot_Temp(i) enddo - - endif + + 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) @@ -449,20 +735,22 @@ contains end do #endif - do i = 1, getNlocal() - + do i = 1, nLocal + rfpot = 0.0_DP #ifdef IS_MPI me_i = atid_row(i) #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) @@ -476,337 +764,421 @@ contains enddo endif endif - - + + #ifdef IS_MPI - + if (do_pot) then pot = pot + pot_local !! we assume the c code will do the allreduce to get the total potential !! we could do it right here if we needed to... endif - + if (do_stress) then - call mpi_allreduce(tau_Temp, tau, 9,mpi_double_precision,mpi_sum, & + call mpi_allreduce(tau_Temp, tau, 9,mpi_double_precision,mpi_sum, & mpi_comm_world,mpi_err) call mpi_allreduce(virial_Temp, virial,1,mpi_double_precision,mpi_sum, & mpi_comm_world,mpi_err) endif - + #else - + if (do_stress) then tau = tau_Temp virial = virial_Temp endif - -#endif +#endif + end subroutine do_force_loop + + subroutine do_pair(i, j, rijsq, d, sw, do_pot, & + u_l, A, f, t, pot, vpair, fpair) - subroutine do_pair(i, j, rijsq, d, do_pot, do_stress, u_l, A, f, t, pot) + real( kind = dp ) :: pot, vpair, sw + real( kind = dp ), dimension(3) :: fpair + real( kind = dp ), dimension(nLocal) :: mfact + 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 - 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 + logical, intent(inout) :: do_pot integer, intent(in) :: i, j - real ( kind = dp ), intent(inout) :: rijsq + 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_Sticky_i, is_Sticky_j integer :: me_i, me_j r = sqrt(rijsq) + vpair = 0.0d0 + fpair(1:3) = 0.0d0 - - #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. SIM_uses_LJ) then + + if ( PropertyMap(me_i)%is_LJ .and. PropertyMap(me_j)%is_LJ ) then + !write(*,*) 'calling lj with' + !write(*,*) i, j, r, rijsq + !write(*,'(3es12.3)') d(1), d(2), d(3) + !write(*,'(3es12.3)') sw, vpair, pot + !write(*,*) - 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) + call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot) + 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 - - 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 - call accumulate_rf(i, j, r, u_l) - call rf_correct_forces(i, j, d, r, u_l, f, do_stress) - endif - + if (PropertyMap(me_i)%is_Charge .and. PropertyMap(me_j)%is_Charge) then + call do_charge_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot) 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, sw, vpair, fpair, pot, u_l, f, t, & + do_pot) + if (FF_uses_RF .and. SIM_uses_RF) then + call accumulate_rf(i, j, r, u_l, sw) + call rf_correct_forces(i, j, d, r, u_l, sw, f, fpair) + endif + endif - if (FF_uses_Sticky .and. SimUsesSticky()) then + endif - call getElementProperty(atypes, me_i, "is_Sticky", is_Sticky_i) - call getElementProperty(atypes, me_j, "is_Sticky", is_Sticky_j) + if (FF_uses_Sticky .and. SIM_uses_sticky) then - if ( is_Sticky_i .and. is_Sticky_j ) then - call do_sticky_pair(i, j, d, r, rijsq, A, pot, f, t, & - do_pot, do_stress) + if ( PropertyMap(me_i)%is_Sticky .and. PropertyMap(me_j)%is_Sticky) then + call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, A, f, t, & + do_pot) 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 - call do_gb_pair(i, j, d, r, rijsq, u_l, pot, f, t, & - do_pot, do_stress) + if ( PropertyMap(me_i)%is_GB .and. PropertyMap(me_j)%is_GB) then + call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, u_l, f, t, & + do_pot) endif - endif - - end subroutine do_pair - - subroutine get_interatomic_vector(q_i, q_j, d, r_sq) - - real (kind = dp), dimension(3) :: q_i - real (kind = dp), dimension(3) :: q_j - real ( kind = dp ), intent(out) :: r_sq - real( kind = dp ) :: d(3), scaled(3) - integer i - - d(1:3) = q_j(1:3) - q_i(1:3) - - ! Wrap back into periodic box if necessary - if ( SimUsesPBC() ) then + endif - if( .not.boxIsOrthorhombic ) then - ! calc the scaled coordinates. - - scaled = matmul(d, HmatInv) - - ! wrap the scaled coordinates - - do i = 1, 3 - scaled(i) = scaled(i) - anint(scaled(i)) - enddo - - ! calc the wrapped real coordinates from the wrapped scaled - ! coordinates - - d = matmul(scaled,Hmat) - - else - ! calc the scaled coordinates. - - do i = 1, 3 - scaled(i) = d(i) * HmatInv(i,i) - - ! wrap the scaled coordinates - - scaled(i) = scaled(i) - anint(scaled(i)) - - ! calc the wrapped real coordinates from the wrapped scaled - ! coordinates - - d(i) = scaled(i)*Hmat(i,i) - enddo + 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, sw, vpair, fpair, pot, f, & + do_pot) endif endif - 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 - error = -1 - return - endif + end subroutine do_pair -#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 do_prepair(i, j, rijsq, d, sw, rcijsq, dc, & + do_pot, do_stress, u_l, A, f, t, pot) - - subroutine zero_work_arrays() - -#ifdef IS_MPI + real( kind = dp ) :: pot, sw + 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, rcijsq + real ( kind = dp ) :: r, rc + real ( kind = dp ), intent(inout) :: d(3), dc(3) + + logical :: is_EAM_i, is_EAM_j + + integer :: me_i, me_j + - q_Row = 0.0_dp - q_Col = 0.0_dp - - u_l_Row = 0.0_dp - u_l_Col = 0.0_dp - - A_Row = 0.0_dp - A_Col = 0.0_dp - - f_Row = 0.0_dp - f_Col = 0.0_dp - f_Temp = 0.0_dp - - t_Row = 0.0_dp - t_Col = 0.0_dp - t_Temp = 0.0_dp - - pot_Row = 0.0_dp - pot_Col = 0.0_dp - pot_Temp = 0.0_dp + r = sqrt(rijsq) + if (SIM_uses_molecular_cutoffs) then + rc = sqrt(rcijsq) + else + rc = r + endif + - rf_Row = 0.0_dp - rf_Col = 0.0_dp - rf_Temp = 0.0_dp - -#endif - - rf = 0.0_dp - tau_Temp = 0.0_dp - virial_Temp = 0.0_dp - end subroutine zero_work_arrays - - function skipThisPair(atom1, atom2) result(skip_it) - integer, intent(in) :: atom1 - integer, intent(in), optional :: atom2 - logical :: skip_it - integer :: unique_id_1, unique_id_2 - integer :: me_i,me_j - integer :: i - - skip_it = .false. - - !! there are a number of reasons to skip a pair or a particle - !! mostly we do this to exclude atoms who are involved in short - !! range interactions (bonds, bends, torsions), but we also need - !! to exclude some overcounted interactions that result from - !! the parallel decomposition - #ifdef IS_MPI - !! in MPI, we have to look up the unique IDs for each atom - unique_id_1 = tagRow(atom1) + if (tagRow(i) .eq. tagColumn(j)) then + write(0,*) 'do_prepair is doing', i , j, tagRow(i), tagColumn(j) + endif + + me_i = atid_row(i) + me_j = atid_col(j) + #else - !! in the normal loop, the atom numbers are unique - unique_id_1 = atom1 -#endif - - !! We were called with only one atom, so just check the global exclude - !! list for this atom - if (.not. present(atom2)) then - do i = 1, nExcludes_global - if (excludesGlobal(i) == unique_id_1) then - skip_it = .true. - return - end if - end do - return - end if - -#ifdef IS_MPI - unique_id_2 = tagColumn(atom2) -#else - unique_id_2 = atom2 + + me_i = atid(i) + me_j = atid(j) + #endif + + 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 + + end subroutine do_prepair + + + subroutine do_preforce(nlocal,pot) + integer :: nlocal + real( kind = dp ) :: pot + + if (FF_uses_EAM .and. SIM_uses_EAM) 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 + real (kind = dp), dimension(3) :: q_j + real ( kind = dp ), intent(out) :: r_sq + real( kind = dp ) :: d(3), scaled(3) + integer i + + d(1:3) = q_j(1:3) - q_i(1:3) + + ! Wrap back into periodic box if necessary + if ( SIM_uses_PBC ) then + + if( .not.boxIsOrthorhombic ) then + ! calc the scaled coordinates. + + scaled = matmul(HmatInv, d) + + ! wrap the scaled coordinates + + scaled = scaled - anint(scaled) + + + ! calc the wrapped real coordinates from the wrapped scaled + ! coordinates + + d = matmul(Hmat,scaled) + + else + ! calc the scaled coordinates. + + do i = 1, 3 + scaled(i) = d(i) * HmatInv(i,i) + + ! wrap the scaled coordinates + + scaled(i) = scaled(i) - anint(scaled(i)) + + ! calc the wrapped real coordinates from the wrapped scaled + ! coordinates + + d(i) = scaled(i)*Hmat(i,i) + enddo + endif + + endif + + r_sq = dot_product(d,d) + + end subroutine get_interatomic_vector + + subroutine zero_work_arrays() + +#ifdef IS_MPI + + q_Row = 0.0_dp + q_Col = 0.0_dp + q_group_Row = 0.0_dp + q_group_Col = 0.0_dp + + u_l_Row = 0.0_dp + u_l_Col = 0.0_dp + + A_Row = 0.0_dp + A_Col = 0.0_dp + + f_Row = 0.0_dp + f_Col = 0.0_dp + f_Temp = 0.0_dp + + t_Row = 0.0_dp + t_Col = 0.0_dp + t_Temp = 0.0_dp + + pot_Row = 0.0_dp + pot_Col = 0.0_dp + pot_Temp = 0.0_dp + + rf_Row = 0.0_dp + rf_Col = 0.0_dp + rf_Temp = 0.0_dp + +#endif + + if (FF_uses_EAM .and. SIM_uses_EAM) then + call clean_EAM() + endif + + rf = 0.0_dp + tau_Temp = 0.0_dp + virial_Temp = 0.0_dp + end subroutine zero_work_arrays + + function skipThisPair(atom1, atom2) result(skip_it) + integer, intent(in) :: atom1 + integer, intent(in), optional :: atom2 + logical :: skip_it + integer :: unique_id_1, unique_id_2 + integer :: me_i,me_j + integer :: i + + skip_it = .false. + + !! there are a number of reasons to skip a pair or a particle + !! mostly we do this to exclude atoms who are involved in short + !! range interactions (bonds, bends, torsions), but we also need + !! to exclude some overcounted interactions that result from + !! the parallel decomposition + #ifdef IS_MPI - !! this situation should only arise in MPI simulations - if (unique_id_1 == unique_id_2) then - skip_it = .true. - return - end if - - !! this prevents us from doing the pair on multiple processors - if (unique_id_1 < unique_id_2) then - if (mod(unique_id_1 + unique_id_2,2) == 0) then - skip_it = .true. - return - endif - else - if (mod(unique_id_1 + unique_id_2,2) == 1) then - skip_it = .true. - return - endif - endif + !! in MPI, we have to look up the unique IDs for each atom + unique_id_1 = tagRow(atom1) +#else + !! in the normal loop, the atom numbers are unique + unique_id_1 = atom1 #endif + + !! We were called with only one atom, so just check the global exclude + !! list for this atom + if (.not. present(atom2)) then + do i = 1, nExcludes_global + if (excludesGlobal(i) == unique_id_1) then + skip_it = .true. + return + end if + end do + return + end if + +#ifdef IS_MPI + unique_id_2 = tagColumn(atom2) +#else + unique_id_2 = atom2 +#endif + +#ifdef IS_MPI + !! this situation should only arise in MPI simulations + if (unique_id_1 == unique_id_2) then + skip_it = .true. + return + end if + + !! this prevents us from doing the pair on multiple processors + if (unique_id_1 < unique_id_2) then + if (mod(unique_id_1 + unique_id_2,2) == 0) then + skip_it = .true. + return + endif + else + if (mod(unique_id_1 + unique_id_2,2) == 1) then + skip_it = .true. + return + endif + endif +#endif + + !! the rest of these situations can happen in all simulations: + do i = 1, nExcludes_global + if ((excludesGlobal(i) == unique_id_1) .or. & + (excludesGlobal(i) == unique_id_2)) then + skip_it = .true. + return + endif + enddo + + do i = 1, nSkipsForAtom(unique_id_1) + if (skipsForAtom(unique_id_1, i) .eq. unique_id_2) then + skip_it = .true. + return + endif + end do + + return + end function skipThisPair - !! the rest of these situations can happen in all simulations: - do i = 1, nExcludes_global - if ((excludesGlobal(i) == unique_id_1) .or. & - (excludesGlobal(i) == unique_id_2)) then - skip_it = .true. - return - endif - enddo + function FF_UsesDirectionalAtoms() result(doesit) + logical :: doesit + doesit = FF_uses_dipoles .or. FF_uses_sticky .or. & + FF_uses_GB .or. FF_uses_RF + end function FF_UsesDirectionalAtoms + + function FF_RequiresPrepairCalc() result(doesit) + logical :: doesit + doesit = FF_uses_EAM + end function FF_RequiresPrepairCalc + + function FF_RequiresPostpairCalc() result(doesit) + logical :: doesit + 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 - do i = 1, nExcludes_local - if (excludesLocal(1,i) == unique_id_1) then - if (excludesLocal(2,i) == unique_id_2) then - skip_it = .true. - return - endif - else - if (excludesLocal(1,i) == unique_id_2) then - if (excludesLocal(2,i) == unique_id_1) then - skip_it = .true. - return - endif - endif - endif - end do - - return - end function skipThisPair - - function FF_UsesDirectionalAtoms() result(doesit) - logical :: doesit - doesit = FF_uses_dipoles .or. FF_uses_sticky .or. & - FF_uses_GB .or. FF_uses_RF - end function FF_UsesDirectionalAtoms - - function FF_RequiresPrepairCalc() result(doesit) - logical :: doesit - doesit = FF_uses_EAM - end function FF_RequiresPrepairCalc - - function FF_RequiresPostpairCalc() result(doesit) - logical :: doesit - doesit = FF_uses_RF - end function FF_RequiresPostpairCalc - + subroutine add_stress_tensor(dpair, fpair) + + real( kind = dp ), dimension(3), intent(in) :: dpair, fpair + + ! because the d vector is the rj - ri vector, and + ! because fx, fy, fz are the force on atom i, we need a + ! negative sign here: + + tau_Temp(1) = tau_Temp(1) - dpair(1) * fpair(1) + tau_Temp(2) = tau_Temp(2) - dpair(1) * fpair(2) + tau_Temp(3) = tau_Temp(3) - dpair(1) * fpair(3) + tau_Temp(4) = tau_Temp(4) - dpair(2) * fpair(1) + tau_Temp(5) = tau_Temp(5) - dpair(2) * fpair(2) + tau_Temp(6) = tau_Temp(6) - dpair(2) * fpair(3) + tau_Temp(7) = tau_Temp(7) - dpair(3) * fpair(1) + tau_Temp(8) = tau_Temp(8) - dpair(3) * fpair(2) + tau_Temp(9) = tau_Temp(9) - dpair(3) * fpair(3) + + !write(*,'(6es12.3)') fpair(1:3), tau_Temp(1), tau_Temp(5), tau_temp(9) + virial_Temp = virial_Temp + & + (tau_Temp(1) + tau_Temp(5) + tau_Temp(9)) + + end subroutine add_stress_tensor + end module do_Forces +