1 |
!! Calculates Long Range forces. |
2 |
!! @author Charles F. Vardeman II |
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!! @author Matthew Meineke |
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!! @version $Id: do_Forces.F90,v 1.6 2003-03-10 14:53:36 gezelter Exp $, $Date: 2003-03-10 14:53:36 $, $Name: not supported by cvs2svn $, $Revision: 1.6 $ |
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module do_Forces |
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use simulation |
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use definitions |
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use forceGlobals |
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use atype_typedefs |
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use neighborLists |
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|
15 |
|
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use lj_FF |
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use sticky_FF |
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use dp_FF |
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use gb_FF |
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|
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#ifdef IS_MPI |
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use mpiSimulation |
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#endif |
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implicit none |
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PRIVATE |
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|
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public :: do_force_loop |
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|
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contains |
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|
31 |
!! FORCE routine Calculates Lennard Jones forces. |
32 |
!-------------------------------------------------------------> |
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subroutine do_force_loop(q,A,mu,u_l,f,t,tau,potE,do_pot,FFerror) |
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!! Position array provided by C, dimensioned by getNlocal |
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real ( kind = dp ), dimension(3,getNlocal()) :: q |
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!! Rotation Matrix for each long range particle in simulation. |
37 |
real( kind = dp), dimension(9,getNlocal()) :: A |
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|
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!! Magnitude dipole moment |
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real( kind = dp ), dimension(3,getNlocal()) :: mu |
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!! Unit vectors for dipoles (lab frame) |
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real( kind = dp ), dimension(3,getNlocal()) :: u_l |
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!! Force array provided by C, dimensioned by getNlocal |
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real ( kind = dp ), dimension(3,getNlocal()) :: f |
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!! Torsion array provided by C, dimensioned by getNlocal |
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real( kind = dp ), dimension(3,getNlocal()) :: t |
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|
48 |
!! Stress Tensor |
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real( kind = dp), dimension(9) :: tau |
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|
51 |
real ( kind = dp ) :: potE |
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logical ( kind = 2) :: do_pot |
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integer :: FFerror |
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|
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|
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type(atype), pointer :: Atype_i |
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type(atype), pointer :: Atype_j |
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|
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|
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#ifdef IS_MPI |
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real( kind = DP ) :: pot_local |
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|
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!! Local arrays needed for MPI |
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|
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#endif |
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|
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|
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|
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real( kind = DP ) :: pe |
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logical :: update_nlist |
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|
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|
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integer :: i, j, jbeg, jend, jnab, idim, jdim, idim2, jdim2, dim, dim2 |
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integer :: nlist |
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integer :: j_start |
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|
81 |
real( kind = DP ) :: r_ij, pot, ftmp, dudr, d2, drdx1, kt1, kt2, kt3, ktmp |
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|
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real( kind = DP ) :: rx_ij, ry_ij, rz_ij, rijsq |
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real( kind = DP ) :: rlistsq, rcutsq,rlist,rcut |
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|
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real( kind = DP ) :: dielectric = 0.0_dp |
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|
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! a rig that need to be fixed. |
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#ifdef IS_MPI |
90 |
real( kind = dp ) :: pe_local |
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integer :: nlocal |
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#endif |
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integer :: nrow |
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integer :: ncol |
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integer :: natoms |
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integer :: neighborListSize |
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integer :: listerror |
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!! should we calculate the stress tensor |
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logical :: do_stress = .false. |
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|
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|
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FFerror = 0 |
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|
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! Make sure we are properly initialized. |
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if (.not. isFFInit) then |
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write(default_error,*) "ERROR: lj_FF has not been properly initialized" |
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FFerror = -1 |
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return |
109 |
endif |
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#ifdef IS_MPI |
111 |
if (.not. isMPISimSet()) then |
112 |
write(default_error,*) "ERROR: mpiSimulation has not been properly initialized" |
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FFerror = -1 |
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return |
115 |
endif |
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#endif |
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|
118 |
!! initialize local variables |
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natoms = getNlocal() |
120 |
call getRcut(rcut,rcut2=rcutsq) |
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call getRlist(rlist,rlistsq) |
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|
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!! Find ensemble |
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if (isEnsemble("NPT")) do_stress = .true. |
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!! set to wrap |
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if (isPBC()) wrap = .true. |
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|
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|
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|
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!! See if we need to update neighbor lists |
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call check(q,update_nlist) |
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|
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!--------------WARNING........................... |
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! Zero variables, NOTE:::: Forces are zeroed in C |
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! Zeroing them here could delete previously computed |
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! Forces. |
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!------------------------------------------------ |
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call zero_module_variables() |
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|
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|
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! communicate MPI positions |
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#ifdef IS_MPI |
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call gather(q,qRow,plan_row3d) |
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call gather(q,qCol,plan_col3d) |
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|
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call gather(mu,muRow,plan_row3d) |
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call gather(mu,muCol,plan_col3d) |
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|
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call gather(u_l,u_lRow,plan_row3d) |
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call gather(u_l,u_lCol,plan_col3d) |
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|
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call gather(A,ARow,plan_row_rotation) |
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call gather(A,ACol,plan_col_rotation) |
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#endif |
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|
157 |
|
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#ifdef IS_MPI |
159 |
|
160 |
if (update_nlist) then |
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|
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! save current configuration, contruct neighbor list, |
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! and calculate forces |
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call save_neighborList(q) |
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|
166 |
neighborListSize = getNeighborListSize() |
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nlist = 0 |
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|
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nrow = getNrow(plan_row) |
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ncol = getNcol(plan_col) |
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nlocal = getNlocal() |
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|
173 |
do i = 1, nrow |
174 |
point(i) = nlist + 1 |
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Atype_i => identPtrListRow(i)%this |
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|
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inner: do j = 1, ncol |
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Atype_j => identPtrListColumn(j)%this |
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|
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call get_interatomic_vector(i,j,qRow(:,i),qCol(:,j),& |
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rxij,ryij,rzij,rijsq,r) |
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|
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! skip the loop if the atoms are identical |
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if (mpi_cycle_jLoop(i,j)) cycle inner: |
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|
186 |
if (rijsq < rlistsq) then |
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|
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nlist = nlist + 1 |
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|
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if (nlist > neighborListSize) then |
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call expandList(listerror) |
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if (listerror /= 0) then |
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FFerror = -1 |
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write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
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return |
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end if |
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endif |
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|
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list(nlist) = j |
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|
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|
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if (rijsq < rcutsq) then |
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call do_pair(Atype_i,Atype_j,i,j,r,rxij,ryij,rzij) |
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endif |
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endif |
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enddo inner |
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enddo |
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|
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point(nrow + 1) = nlist + 1 |
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|
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else !! (update) |
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|
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! use the list to find the neighbors |
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do i = 1, nrow |
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JBEG = POINT(i) |
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JEND = POINT(i+1) - 1 |
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! check thiat molecule i has neighbors |
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if (jbeg .le. jend) then |
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|
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Atype_i => identPtrListRow(i)%this |
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do jnab = jbeg, jend |
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j = list(jnab) |
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Atype_j = identPtrListColumn(j)%this |
224 |
call get_interatomic_vector(i,j,qRow(:,i),qCol(:,j),& |
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rxij,ryij,rzij,rijsq,r) |
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|
227 |
call do_pair(Atype_i,Atype_j,i,j,r,rxij,ryij,rzij) |
228 |
enddo |
229 |
endif |
230 |
enddo |
231 |
endif |
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|
233 |
#else |
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|
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if (update_nlist) then |
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|
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! save current configuration, contruct neighbor list, |
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! and calculate forces |
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call save_neighborList(q) |
240 |
|
241 |
neighborListSize = getNeighborListSize() |
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nlist = 0 |
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|
244 |
|
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do i = 1, natoms-1 |
246 |
point(i) = nlist + 1 |
247 |
Atype_i => identPtrList(i)%this |
248 |
|
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inner: do j = i+1, natoms |
250 |
Atype_j => identPtrList(j)%this |
251 |
call get_interatomic_vector(i,j,q(:,i),q(:,j),& |
252 |
rxij,ryij,rzij,rijsq,r) |
253 |
|
254 |
if (rijsq < rlistsq) then |
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|
256 |
nlist = nlist + 1 |
257 |
|
258 |
if (nlist > neighborListSize) then |
259 |
call expandList(listerror) |
260 |
if (listerror /= 0) then |
261 |
FFerror = -1 |
262 |
write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
263 |
return |
264 |
end if |
265 |
endif |
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|
267 |
list(nlist) = j |
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|
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|
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if (rijsq < rcutsq) then |
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call do_pair(Atype_i,Atype_j,i,j,r,rxij,ryij,rzij) |
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endif |
273 |
endif |
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enddo inner |
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enddo |
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|
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point(natoms) = nlist + 1 |
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|
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else !! (update) |
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|
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! use the list to find the neighbors |
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do i = 1, nrow |
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JBEG = POINT(i) |
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JEND = POINT(i+1) - 1 |
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! check thiat molecule i has neighbors |
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if (jbeg .le. jend) then |
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|
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Atype_i => identPtrList(i)%this |
289 |
do jnab = jbeg, jend |
290 |
j = list(jnab) |
291 |
Atype_j = identPtrList(j)%this |
292 |
call get_interatomic_vector(i,j,q(:,i),q(:,j),& |
293 |
rxij,ryij,rzij,rijsq,r) |
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call do_pair(Atype_i,Atype_j,i,j,r,rxij,ryij,rzij) |
295 |
enddo |
296 |
endif |
297 |
enddo |
298 |
endif |
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|
300 |
#endif |
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|
302 |
|
303 |
#ifdef IS_MPI |
304 |
!! distribute all reaction field stuff (or anything for post-pair): |
305 |
call scatter(rflRow,rflTemp1,plan_row3d) |
306 |
call scatter(rflCol,rflTemp2,plan_col3d) |
307 |
do i = 1,nlocal |
308 |
rflTemp(1:3,i) = rflTemp1(1:3,i) + rflTemp2(1:3,i) |
309 |
end do |
310 |
#endif |
311 |
|
312 |
! This is the post-pair loop: |
313 |
#ifdef IS_MPI |
314 |
|
315 |
if (system_has_postpair_atoms) then |
316 |
do i = 1, nlocal |
317 |
Atype_i => identPtrListRow(i)%this |
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call do_postpair(i, Atype_i) |
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enddo |
320 |
endif |
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|
322 |
#else |
323 |
|
324 |
if (system_has_postpair_atoms) then |
325 |
do i = 1, natoms |
326 |
Atype_i => identPtr(i)%this |
327 |
call do_postpair(i, Atype_i) |
328 |
enddo |
329 |
endif |
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|
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#endif |
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|
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|
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|
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|
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#ifdef IS_MPI |
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!!distribute forces |
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|
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call scatter(fRow,fTemp1,plan_row3d) |
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call scatter(fCol,fTemp2,plan_col3d) |
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|
342 |
|
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do i = 1,nlocal |
344 |
fTemp(1:3,i) = fTemp1(1:3,i) + fTemp2(1:3,i) |
345 |
end do |
346 |
|
347 |
if (do_torque) then |
348 |
call scatter(tRow,tTemp1,plan_row3d) |
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call scatter(tCol,tTemp2,plan_col3d) |
350 |
|
351 |
do i = 1,nlocal |
352 |
tTemp(1:3,i) = tTemp1(1:3,i) + tTemp2(1:3,i) |
353 |
end do |
354 |
endif |
355 |
|
356 |
if (do_pot) then |
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! scatter/gather pot_row into the members of my column |
358 |
call scatter(eRow,eTemp,plan_row) |
359 |
|
360 |
! scatter/gather pot_local into all other procs |
361 |
! add resultant to get total pot |
362 |
do i = 1, nlocal |
363 |
pe_local = pe_local + eTemp(i) |
364 |
enddo |
365 |
|
366 |
eTemp = 0.0E0_DP |
367 |
call scatter(eCol,eTemp,plan_col) |
368 |
do i = 1, nlocal |
369 |
pe_local = pe_local + eTemp(i) |
370 |
enddo |
371 |
|
372 |
pe = pe_local |
373 |
endif |
374 |
#else |
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! Copy local array into return array for c |
376 |
f = f+fTemp |
377 |
t = t+tTemp |
378 |
#endif |
379 |
|
380 |
potE = pe |
381 |
|
382 |
|
383 |
if (do_stress) then |
384 |
#ifdef IS_MPI |
385 |
mpi_allreduce = (tau,tauTemp,9,mpi_double_precision,mpi_sum, & |
386 |
mpi_comm_world,mpi_err) |
387 |
#else |
388 |
tau = tauTemp |
389 |
#endif |
390 |
endif |
391 |
|
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end subroutine do_force_loop |
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|
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!! Calculate any pre-force loop components and update nlist if necessary. |
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subroutine do_preForce(updateNlist) |
405 |
logical, intent(inout) :: updateNlist |
406 |
|
407 |
|
408 |
|
409 |
end subroutine do_preForce |
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422 |
|
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!! Calculate any post force loop components, i.e. reaction field, etc. |
424 |
subroutine do_postForce() |
425 |
|
426 |
|
427 |
|
428 |
end subroutine do_postForce |
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446 |
subroutine do_pair(atype_i,atype_j,i,j,r_ij,rx_ij,ry_ij,rz_ij) |
447 |
type (atype ), pointer, intent(inout) :: atype_i |
448 |
type (atype ), pointer, intent(inout) :: atype_j |
449 |
integer :: i |
450 |
integer :: j |
451 |
real ( kind = dp ), intent(inout) :: rx_ij |
452 |
real ( kind = dp ), intent(inout) :: ry_ij |
453 |
real ( kind = dp ), intent(inout) :: rz_ij |
454 |
|
455 |
|
456 |
real( kind = dp ) :: fx = 0.0_dp |
457 |
real( kind = dp ) :: fy = 0.0_dp |
458 |
real( kind = dp ) :: fz = 0.0_dp |
459 |
|
460 |
real( kind = dp ) :: drdx = 0.0_dp |
461 |
real( kind = dp ) :: drdy = 0.0_dp |
462 |
real( kind = dp ) :: drdz = 0.0_dp |
463 |
|
464 |
|
465 |
#ifdef IS_MPI |
466 |
|
467 |
if (Atype_i%is_LJ .and. Atype_j%is_LJ) then |
468 |
call getLJForce(r,pot,dudr,ljAtype_i,ljAtype_j,fx,fy,fz) |
469 |
endif |
470 |
|
471 |
if (Atype_i%is_dp .and. Atype_j%is_dp) then |
472 |
|
473 |
call dipole_dipole(i, j, atype_i, atype_j, rx_ij, ry_ij, rz_ij, r_ij, & |
474 |
ulRow(:,i), ulCol(:,j), rt, rrf, pot) |
475 |
|
476 |
if (do_reaction_field) then |
477 |
call accumulate_rf(i, j, r_ij, rflRow(:,i), rflCol(:j), & |
478 |
ulRow(:i), ulCol(:,j), rt, rrf) |
479 |
endif |
480 |
|
481 |
endif |
482 |
|
483 |
if (Atype_i%is_sticky .and. Atype_j%is_sticky) then |
484 |
call getstickyforce(r,pot,dudr,ljAtype_i,ljAtype_j) |
485 |
endif |
486 |
|
487 |
#else |
488 |
|
489 |
if (Atype_i%is_LJ .and. Atype_j%is_LJ) then |
490 |
call getLJForce(r,pot,dudr,ljAtype_i,ljAtype_j,fx,fy,fz) |
491 |
endif |
492 |
|
493 |
if (Atype_i%is_dp .and. Atype_j%is_dp) then |
494 |
call dipole_dipole(i, j, atype_i, atype_j, rx_ij, ry_ij, rz_ij, r_ij, & |
495 |
ul(:,i), ul(:,j), rt, rrf, pot) |
496 |
|
497 |
if (do_reaction_field) then |
498 |
call accumulate_rf(i, j, r_ij, rfl(:,i), rfl(:j), & |
499 |
ul(:,i), ul(:,j), rt, rrf) |
500 |
endif |
501 |
|
502 |
endif |
503 |
|
504 |
if (Atype_i%is_sticky .and. Atype_j%is_sticky) then |
505 |
call getstickyforce(r,pot,dudr,ljAtype_i,ljAtype_j) |
506 |
endif |
507 |
|
508 |
#endif |
509 |
|
510 |
|
511 |
#ifdef IS_MPI |
512 |
eRow(i) = eRow(i) + pot*0.5 |
513 |
eCol(i) = eCol(i) + pot*0.5 |
514 |
#else |
515 |
pe = pe + pot |
516 |
#endif |
517 |
|
518 |
drdx = -rxij / r |
519 |
drdy = -ryij / r |
520 |
drdz = -rzij / r |
521 |
|
522 |
fx = dudr * drdx |
523 |
fy = dudr * drdy |
524 |
fz = dudr * drdz |
525 |
|
526 |
#ifdef IS_MPI |
527 |
fCol(1,j) = fCol(1,j) - fx |
528 |
fCol(2,j) = fCol(2,j) - fy |
529 |
fCol(3,j) = fCol(3,j) - fz |
530 |
|
531 |
fRow(1,j) = fRow(1,j) + fx |
532 |
fRow(2,j) = fRow(2,j) + fy |
533 |
fRow(3,j) = fRow(3,j) + fz |
534 |
#else |
535 |
fTemp(1,j) = fTemp(1,j) - fx |
536 |
fTemp(2,j) = fTemp(2,j) - fy |
537 |
fTemp(3,j) = fTemp(3,j) - fz |
538 |
fTemp(1,i) = fTemp(1,i) + fx |
539 |
fTemp(2,i) = fTemp(2,i) + fy |
540 |
fTemp(3,i) = fTemp(3,i) + fz |
541 |
#endif |
542 |
|
543 |
if (do_stress) then |
544 |
tauTemp(1) = tauTemp(1) + fx * rxij |
545 |
tauTemp(2) = tauTemp(2) + fx * ryij |
546 |
tauTemp(3) = tauTemp(3) + fx * rzij |
547 |
tauTemp(4) = tauTemp(4) + fy * rxij |
548 |
tauTemp(5) = tauTemp(5) + fy * ryij |
549 |
tauTemp(6) = tauTemp(6) + fy * rzij |
550 |
tauTemp(7) = tauTemp(7) + fz * rxij |
551 |
tauTemp(8) = tauTemp(8) + fz * ryij |
552 |
tauTemp(9) = tauTemp(9) + fz * rzij |
553 |
endif |
554 |
|
555 |
|
556 |
|
557 |
end subroutine do_pair |
558 |
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559 |
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560 |
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561 |
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562 |
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563 |
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564 |
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565 |
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566 |
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567 |
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569 |
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571 |
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572 |
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573 |
|
574 |
subroutine get_interatomic_vector(q_i,q_j,rx_ij,ry_ij,rz_ij,r_sq,r_ij) |
575 |
!---------------- Arguments------------------------------- |
576 |
!! index i |
577 |
|
578 |
!! Position array |
579 |
real (kind = dp), dimension(3) :: q_i |
580 |
real (kind = dp), dimension(3) :: q_j |
581 |
!! x component of vector between i and j |
582 |
real ( kind = dp ), intent(out) :: rx_ij |
583 |
!! y component of vector between i and j |
584 |
real ( kind = dp ), intent(out) :: ry_ij |
585 |
!! z component of vector between i and j |
586 |
real ( kind = dp ), intent(out) :: rz_ij |
587 |
!! magnitude of r squared |
588 |
real ( kind = dp ), intent(out) :: r_sq |
589 |
!! magnitude of vector r between atoms i and j. |
590 |
real ( kind = dp ), intent(out) :: r_ij |
591 |
!! wrap into periodic box. |
592 |
logical, intent(in) :: wrap |
593 |
|
594 |
!--------------- Local Variables--------------------------- |
595 |
!! Distance between i and j |
596 |
real( kind = dp ) :: d(3) |
597 |
!---------------- END DECLARATIONS------------------------- |
598 |
|
599 |
|
600 |
! Find distance between i and j |
601 |
d(1:3) = q_i(1:3) - q_j(1:3) |
602 |
|
603 |
! Wrap back into periodic box if necessary |
604 |
if ( wrap ) then |
605 |
d(1:3) = d(1:3) - thisSim%box(1:3) * sign(1.0_dp,thisSim%box(1:3)) * & |
606 |
int(abs(d(1:3)/thisSim%box(1:3) + 0.5_dp) |
607 |
end if |
608 |
|
609 |
! Find Magnitude of the vector |
610 |
r_sq = dot_product(d,d) |
611 |
r_ij = sqrt(r_sq) |
612 |
|
613 |
! Set each component for force calculation |
614 |
rx_ij = d(1) |
615 |
ry_ij = d(2) |
616 |
rz_ij = d(3) |
617 |
|
618 |
|
619 |
end subroutine get_interatomic_vector |
620 |
|
621 |
subroutine zero_module_variables() |
622 |
|
623 |
#ifndef IS_MPI |
624 |
|
625 |
pe = 0.0E0_DP |
626 |
tauTemp = 0.0_dp |
627 |
fTemp = 0.0_dp |
628 |
tTemp = 0.0_dp |
629 |
#else |
630 |
qRow = 0.0_dp |
631 |
qCol = 0.0_dp |
632 |
|
633 |
muRow = 0.0_dp |
634 |
muCol = 0.0_dp |
635 |
|
636 |
u_lRow = 0.0_dp |
637 |
u_lCol = 0.0_dp |
638 |
|
639 |
ARow = 0.0_dp |
640 |
ACol = 0.0_dp |
641 |
|
642 |
fRow = 0.0_dp |
643 |
fCol = 0.0_dp |
644 |
|
645 |
|
646 |
tRow = 0.0_dp |
647 |
tCol = 0.0_dp |
648 |
|
649 |
|
650 |
|
651 |
eRow = 0.0_dp |
652 |
eCol = 0.0_dp |
653 |
eTemp = 0.0_dp |
654 |
#endif |
655 |
|
656 |
end subroutine zero_module_variables |
657 |
|
658 |
#ifdef IS_MPI |
659 |
!! Function to properly build neighbor lists in MPI using newtons 3rd law. |
660 |
!! We don't want 2 processors doing the same i j pair twice. |
661 |
!! Also checks to see if i and j are the same particle. |
662 |
function mpi_cycle_jLoop(i,j) result(do_cycle) |
663 |
!--------------- Arguments-------------------------- |
664 |
! Index i |
665 |
integer,intent(in) :: i |
666 |
! Index j |
667 |
integer,intent(in) :: j |
668 |
! Result do_cycle |
669 |
logical :: do_cycle |
670 |
!--------------- Local variables-------------------- |
671 |
integer :: tag_i |
672 |
integer :: tag_j |
673 |
!--------------- END DECLARATIONS------------------ |
674 |
tag_i = tagRow(i) |
675 |
tag_j = tagColumn(j) |
676 |
|
677 |
do_cycle = .false. |
678 |
|
679 |
if (tag_i == tag_j) then |
680 |
do_cycle = .true. |
681 |
return |
682 |
end if |
683 |
|
684 |
if (tag_i < tag_j) then |
685 |
if (mod(tag_i + tag_j,2) == 0) do_cycle = .true. |
686 |
return |
687 |
else |
688 |
if (mod(tag_i + tag_j,2) == 1) do_cycle = .true. |
689 |
endif |
690 |
end function mpi_cycle_jLoop |
691 |
#endif |
692 |
|
693 |
end module do_Forces |