| 1 |
!! do_Forces.F90 |
| 2 |
!! module do_Forces |
| 3 |
!! Calculates Long Range forces. |
| 4 |
|
| 5 |
!! @author Charles F. Vardeman II |
| 6 |
!! @author Matthew Meineke |
| 7 |
!! @version $Id: do_Forces.F90,v 1.12 2003-03-12 15:39:01 gezelter Exp $, $Date: 2003-03-12 15:39:01 $, $Name: not supported by cvs2svn $, $Revision: 1.12 $ |
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module do_Forces |
| 12 |
use simulation |
| 13 |
use definitions |
| 14 |
use forceGlobals |
| 15 |
use atype_typedefs |
| 16 |
use neighborLists |
| 17 |
|
| 18 |
|
| 19 |
use lj |
| 20 |
use sticky_FF |
| 21 |
use dipole_dipole |
| 22 |
use gb_FF |
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|
| 24 |
#ifdef IS_MPI |
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use mpiSimulation |
| 26 |
#endif |
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implicit none |
| 28 |
PRIVATE |
| 29 |
|
| 30 |
public :: do_force_loop |
| 31 |
|
| 32 |
contains |
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|
| 34 |
!! Does force loop over i,j pairs. Calls do_pair to calculates forces. |
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!-------------------------------------------------------------> |
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subroutine do_force_loop(q,A,mu,u_l,f,t,tau,potE,do_pot,FFerror) |
| 37 |
!! Position array provided by C, dimensioned by getNlocal |
| 38 |
real ( kind = dp ), dimension(3,getNlocal()) :: q |
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!! Rotation Matrix for each long range particle in simulation. |
| 40 |
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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|
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!! Stress Tensor |
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real( kind = dp), dimension(9) :: tau |
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|
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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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#ifdef IS_MPI |
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real( kind = DP ) :: pot_local |
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#endif |
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|
| 62 |
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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|
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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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! a rig that need to be fixed. |
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#ifdef IS_MPI |
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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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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 |
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endif |
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#ifdef IS_MPI |
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if (.not. isMPISimSet()) then |
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write(default_error,*) "ERROR: mpiSimulation has not been properly initialized" |
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FFerror = -1 |
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return |
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endif |
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#endif |
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|
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!! initialize local variables |
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natoms = getNlocal() |
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call getRcut(rcut,rcut2=rcutsq) |
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call getRlist(rlist,rlistsq) |
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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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! communicate MPI positions |
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#ifdef IS_MPI |
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call gather(q,q_Row,plan_row3d) |
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call gather(q,q_Col,plan_col3d) |
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|
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call gather(u_l,u_l_Row,plan_row3d) |
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call gather(u_l,u_l_Col,plan_col3d) |
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|
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call gather(A,A_Row,plan_row_rotation) |
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call gather(A,A_Col,plan_col_rotation) |
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#endif |
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|
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|
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#ifdef IS_MPI |
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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) |
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|
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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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|
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do i = 1, nrow |
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point(i) = nlist + 1 |
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|
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inner: do j = 1, ncol |
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|
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if (check_exclude(i,j)) cycle inner: |
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|
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call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq) |
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|
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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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if (rijsq < rcutsq) then |
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call do_pair(i, j, rijsq, d) |
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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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do jnab = jbeg, jend |
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j = list(jnab) |
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|
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call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq) |
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call do_pair(i, j, rijsq, d) |
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|
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enddo |
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endif |
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enddo |
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endif |
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|
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#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) |
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|
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neighborListSize = getNeighborListSize() |
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nlist = 0 |
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|
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do i = 1, natoms-1 |
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point(i) = nlist + 1 |
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|
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inner: do j = i+1, natoms |
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|
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if (check_exclude(i,j)) cycle inner: |
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|
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call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) |
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|
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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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if (rijsq < rcutsq) then |
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call do_pair(i, j, rijsq, d) |
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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(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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do jnab = jbeg, jend |
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j = list(jnab) |
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|
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call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) |
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call do_pair(i, j, rijsq, d) |
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|
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enddo |
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endif |
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enddo |
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endif |
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|
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#endif |
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|
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|
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#ifdef IS_MPI |
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!! distribute all reaction field stuff (or anything for post-pair): |
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call scatter(rflRow,rflTemp1,plan_row3d) |
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call scatter(rflCol,rflTemp2,plan_col3d) |
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do i = 1,nlocal |
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rflTemp(1:3,i) = rflTemp1(1:3,i) + rflTemp2(1:3,i) |
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end do |
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#endif |
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|
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! This is the post-pair loop: |
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#ifdef IS_MPI |
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|
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if (system_has_postpair_atoms) then |
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do i = 1, nlocal |
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Atype_i => identPtrListRow(i)%this |
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call do_postpair(i, Atype_i) |
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enddo |
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endif |
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|
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#else |
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|
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if (system_has_postpair_atoms) then |
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do i = 1, natoms |
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Atype_i => identPtr(i)%this |
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call do_postpair(i, Atype_i) |
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enddo |
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endif |
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|
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#endif |
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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(f_Row,f,plan_row3d) |
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call scatter(f_Col,f_temp,plan_col3d) |
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do i = 1,nlocal |
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f(1:3,i) = f(1:3,i) + f_temp(1:3,i) |
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end do |
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|
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if (doTorque()) then |
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call scatter(t_Row,t,plan_row3d) |
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call scatter(t_Col,t_temp,plan_col3d) |
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|
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do i = 1,nlocal |
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t(1:3,i) = t(1:3,i) + t_temp(1:3,i) |
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end do |
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endif |
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|
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if (do_pot) then |
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! scatter/gather pot_row into the members of my column |
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call scatter(pot_Row, pot_Temp, plan_row) |
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|
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! scatter/gather pot_local into all other procs |
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! add resultant to get total pot |
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do i = 1, nlocal |
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pot_local = pot_local + pot_Temp(i) |
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enddo |
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|
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pot_Temp = 0.0_DP |
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|
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call scatter(pot_Col, pot_Temp, plan_col) |
| 328 |
do i = 1, nlocal |
| 329 |
pot_local = pot_local + pot_Temp(i) |
| 330 |
enddo |
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|
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pot = pot_local |
| 333 |
endif |
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|
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if (doStress()) then |
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mpi_allreduce(tau, tau_Temp,9,mpi_double_precision,mpi_sum, & |
| 337 |
mpi_comm_world,mpi_err) |
| 338 |
mpi_allreduce(virial, virial_Temp,1,mpi_double_precision,mpi_sum, & |
| 339 |
mpi_comm_world,mpi_err) |
| 340 |
endif |
| 341 |
|
| 342 |
#endif |
| 343 |
|
| 344 |
if (doStress()) then |
| 345 |
tau = tau_Temp |
| 346 |
virial = virial_Temp |
| 347 |
endif |
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|
| 349 |
end subroutine do_force_loop |
| 350 |
|
| 351 |
|
| 352 |
!! Calculate any pre-force loop components and update nlist if necessary. |
| 353 |
subroutine do_preForce(updateNlist) |
| 354 |
logical, intent(inout) :: updateNlist |
| 355 |
|
| 356 |
|
| 357 |
|
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end subroutine do_preForce |
| 359 |
|
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!! Calculate any post force loop components, i.e. reaction field, etc. |
| 361 |
subroutine do_postForce() |
| 362 |
|
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|
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|
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end subroutine do_postForce |
| 366 |
|
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subroutine do_pair(i, j, rijsq, d) |
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|
| 369 |
integer, intent(in) :: i, j |
| 370 |
real ( kind = dp ), intent(in) :: rijsq |
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real ( kind = dp ) :: r |
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real ( kind = dp ), intent(inout) :: d(3) |
| 373 |
|
| 374 |
r = sqrt(rijsq) |
| 375 |
|
| 376 |
logical :: is_LJ_i, is_LJ_j |
| 377 |
logical :: is_DP_i, is_DP_j |
| 378 |
logical :: is_Sticky_i, is_Sticky_j |
| 379 |
integer :: me_i, me_j |
| 380 |
|
| 381 |
#ifdef IS_MPI |
| 382 |
|
| 383 |
me_i = atid_row(i) |
| 384 |
me_j = atid_col(j) |
| 385 |
|
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#else |
| 387 |
|
| 388 |
me_i = atid(i) |
| 389 |
me_j = atid(j) |
| 390 |
|
| 391 |
#endif |
| 392 |
|
| 393 |
call getElementProperty(atypes, me_i, "is_LJ", is_LJ_i) |
| 394 |
call getElementProperty(atypes, me_j, "is_LJ", is_LJ_j) |
| 395 |
|
| 396 |
if ( is_LJ_i .and. is_LJ_j ) call do_lj_pair(i, j, d, r, rijsq, pot, f) |
| 397 |
|
| 398 |
call getElementProperty(atypes, me_i, "is_DP", is_DP_i) |
| 399 |
call getElementProperty(atypes, me_j, "is_DP", is_DP_j) |
| 400 |
|
| 401 |
if ( is_DP_i .and. is_DP_j ) then |
| 402 |
|
| 403 |
call do_dipole_pair(i, j, d, r, pot, u_l, f, t) |
| 404 |
|
| 405 |
if (do_reaction_field) then |
| 406 |
call accumulate_rf(i, j, r) |
| 407 |
endif |
| 408 |
|
| 409 |
endif |
| 410 |
|
| 411 |
call getElementProperty(atypes, me_i, "is_Sticky", is_Sticky_i) |
| 412 |
call getElementProperty(atypes, me_j, "is_Sticky", is_Sticky_j) |
| 413 |
|
| 414 |
if ( is_Sticky_i .and. is_Sticky_j ) then |
| 415 |
call do_sticky_pair(i, j, d, r, rijsq, A, pot, f, t) |
| 416 |
endif |
| 417 |
|
| 418 |
|
| 419 |
end subroutine do_pair |
| 420 |
|
| 421 |
|
| 422 |
subroutine get_interatomic_vector(q_i, q_j, d, r_sq) |
| 423 |
|
| 424 |
real (kind = dp), dimension(3) :: q_i |
| 425 |
real (kind = dp), dimension(3) :: q_j |
| 426 |
real ( kind = dp ), intent(out) :: r_sq |
| 427 |
real( kind = dp ) :: d(3) |
| 428 |
|
| 429 |
d(1:3) = q_i(1:3) - q_j(1:3) |
| 430 |
|
| 431 |
! Wrap back into periodic box if necessary |
| 432 |
if ( isPBC() ) then |
| 433 |
d(1:3) = d(1:3) - thisSim%box(1:3) * sign(1.0_dp,thisSim%box(1:3)) * & |
| 434 |
int(abs(d(1:3)/thisSim%box(1:3) + 0.5_dp) |
| 435 |
endif |
| 436 |
|
| 437 |
r_sq = dot_product(d,d) |
| 438 |
|
| 439 |
end subroutine get_interatomic_vector |
| 440 |
|
| 441 |
subroutine zero_module_variables() |
| 442 |
|
| 443 |
#ifndef IS_MPI |
| 444 |
|
| 445 |
pe = 0.0E0_DP |
| 446 |
tauTemp = 0.0_dp |
| 447 |
fTemp = 0.0_dp |
| 448 |
tTemp = 0.0_dp |
| 449 |
#else |
| 450 |
qRow = 0.0_dp |
| 451 |
qCol = 0.0_dp |
| 452 |
|
| 453 |
muRow = 0.0_dp |
| 454 |
muCol = 0.0_dp |
| 455 |
|
| 456 |
u_lRow = 0.0_dp |
| 457 |
u_lCol = 0.0_dp |
| 458 |
|
| 459 |
ARow = 0.0_dp |
| 460 |
ACol = 0.0_dp |
| 461 |
|
| 462 |
fRow = 0.0_dp |
| 463 |
fCol = 0.0_dp |
| 464 |
|
| 465 |
|
| 466 |
tRow = 0.0_dp |
| 467 |
tCol = 0.0_dp |
| 468 |
|
| 469 |
|
| 470 |
|
| 471 |
eRow = 0.0_dp |
| 472 |
eCol = 0.0_dp |
| 473 |
eTemp = 0.0_dp |
| 474 |
#endif |
| 475 |
|
| 476 |
end subroutine zero_module_variables |
| 477 |
|
| 478 |
|
| 479 |
!! Function to properly build neighbor lists in MPI using newtons 3rd law. |
| 480 |
!! We don't want 2 processors doing the same i j pair twice. |
| 481 |
!! Also checks to see if i and j are the same particle. |
| 482 |
function checkExcludes(atom1,atom2) result(do_cycle) |
| 483 |
!--------------- Arguments-------------------------- |
| 484 |
! Index i |
| 485 |
integer,intent(in) :: atom1 |
| 486 |
! Index j |
| 487 |
integer,intent(in), optional :: atom2 |
| 488 |
! Result do_cycle |
| 489 |
logical :: do_cycle |
| 490 |
!--------------- Local variables-------------------- |
| 491 |
integer :: tag_i |
| 492 |
integer :: tag_j |
| 493 |
integer :: i |
| 494 |
!--------------- END DECLARATIONS------------------ |
| 495 |
do_cycle = .false. |
| 496 |
|
| 497 |
#ifdef IS_MPI |
| 498 |
tag_i = tagRow(atom1) |
| 499 |
#else |
| 500 |
tag_i = tag(atom1) |
| 501 |
#endif |
| 502 |
|
| 503 |
!! Check global excludes first |
| 504 |
if (.not. present(atom2)) then |
| 505 |
do i = 1,nGlobalExcludes |
| 506 |
if (excludeGlobal(i) == tag_i) then |
| 507 |
do_cycle = .true. |
| 508 |
return |
| 509 |
end if |
| 510 |
end do |
| 511 |
return !! return after checking globals |
| 512 |
end if |
| 513 |
|
| 514 |
!! we return if j not present here. |
| 515 |
tag_j = tagColumn(j) |
| 516 |
|
| 517 |
|
| 518 |
|
| 519 |
if (tag_i == tag_j) then |
| 520 |
do_cycle = .true. |
| 521 |
return |
| 522 |
end if |
| 523 |
|
| 524 |
if (tag_i < tag_j) then |
| 525 |
if (mod(tag_i + tag_j,2) == 0) do_cycle = .true. |
| 526 |
return |
| 527 |
else |
| 528 |
if (mod(tag_i + tag_j,2) == 1) do_cycle = .true. |
| 529 |
endif |
| 530 |
|
| 531 |
|
| 532 |
|
| 533 |
do i = 1, nLocalExcludes |
| 534 |
if (tag_i = excludes(1,i) .and. excludes(2,i) < 0) then |
| 535 |
do_cycle = .true. |
| 536 |
return |
| 537 |
end if |
| 538 |
end do |
| 539 |
|
| 540 |
|
| 541 |
end function checkExcludes |
| 542 |
|
| 543 |
|
| 544 |
end module do_Forces |
