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!! @author Charles F. Vardeman II |
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!! @author Matthew Meineke |
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< |
!! @version $Id: do_Forces.F90,v 1.8 2003-03-10 19:26:45 chuckv Exp $, $Date: 2003-03-10 19:26:45 $, $Name: not supported by cvs2svn $, $Revision: 1.8 $ |
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> |
!! @version $Id: do_Forces.F90,v 1.14 2003-03-12 20:00:58 gezelter Exp $, $Date: 2003-03-12 20:00:58 $, $Name: not supported by cvs2svn $, $Revision: 1.14 $ |
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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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< |
|
| 18 |
< |
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> |
use atype_module |
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> |
use neighborLists |
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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 dipole_dipole |
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use gb_FF |
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#ifdef IS_MPI |
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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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> |
public :: do_force_loop |
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|
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+ |
logical :: do_pot |
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+ |
logical :: do_stress |
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|
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contains |
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|
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< |
!! 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) |
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< |
!! Position array provided by C, dimensioned by getNlocal |
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> |
!! 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, u_l, f, t, tau, pot, do_pot_c, do_stress_c, & |
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> |
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. |
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< |
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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> |
!! Rotation Matrix for each long range particle in simulation. |
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> |
real( kind = dp), dimension(9,getNlocal()) :: A |
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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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!! 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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> |
!! Torsion array provided by C, dimensioned by getNlocal |
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> |
real( kind = dp ), dimension(3,getNlocal()) :: t |
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> |
!! Stress Tensor |
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> |
real( kind = dp), dimension(9) :: tau |
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> |
real ( kind = dp ) :: pot |
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> |
logical ( kind = 2) :: do_pot_c, do_stress_c |
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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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|
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< |
type(atype), pointer :: Atype_i |
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< |
type(atype), pointer :: Atype_j |
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> |
logical :: update_nlist |
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> |
integer :: i, j, jbeg, jend, jnab |
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> |
integer :: nlist |
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> |
real( kind = DP ) :: rijsq, rlistsq, rcutsq, rlist, rcut |
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– |
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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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< |
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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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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> |
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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> |
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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> |
FFerror = 0 |
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|
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+ |
do_pot = do_pot_c |
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+ |
do_stress = do_stress_c |
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|
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< |
FFerror = 0 |
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|
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< |
! Make sure we are properly initialized. |
| 80 |
< |
if (.not. isFFInit) then |
| 81 |
< |
write(default_error,*) "ERROR: lj_FF has not been properly initialized" |
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< |
FFerror = -1 |
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< |
return |
| 112 |
< |
endif |
| 77 |
> |
! Make sure we are properly initialized. |
| 78 |
> |
if (.not. isFFInit) then |
| 79 |
> |
write(default_error,*) "ERROR: lj_FF has not been properly initialized" |
| 80 |
> |
FFerror = -1 |
| 81 |
> |
return |
| 82 |
> |
endif |
| 83 |
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#ifdef IS_MPI |
| 84 |
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if (.not. isMPISimSet()) then |
| 85 |
< |
write(default_error,*) "ERROR: mpiSimulation has not been properly initialized" |
| 86 |
< |
FFerror = -1 |
| 87 |
< |
return |
| 88 |
< |
endif |
| 85 |
> |
write(default_error,*) "ERROR: mpiSimulation has not been properly initialized" |
| 86 |
> |
FFerror = -1 |
| 87 |
> |
return |
| 88 |
> |
endif |
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#endif |
| 90 |
< |
|
| 91 |
< |
!! initialize local variables |
| 92 |
< |
natoms = getNlocal() |
| 93 |
< |
call getRcut(rcut,rcut2=rcutsq) |
| 94 |
< |
call getRlist(rlist,rlistsq) |
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< |
|
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< |
!! Find ensemble |
| 97 |
< |
if (isEnsemble("NPT")) do_stress = .true. |
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< |
!! set to wrap |
| 99 |
< |
if (isPBC()) wrap = .true. |
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< |
|
| 101 |
< |
|
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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 |
| 139 |
< |
! Zeroing them here could delete previously computed |
| 140 |
< |
! Forces. |
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< |
!------------------------------------------------ |
| 142 |
< |
call zero_module_variables() |
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< |
|
| 144 |
< |
|
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< |
! communicate MPI positions |
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< |
#ifdef IS_MPI |
| 147 |
< |
call gather(q,qRow,plan_row3d) |
| 148 |
< |
call gather(q,qCol,plan_col3d) |
| 149 |
< |
|
| 150 |
< |
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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> |
|
| 91 |
> |
!! 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 checkNeighborList(natoms, q, rcut, rlist, 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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< |
call gather(A,ARow,plan_row_rotation) |
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< |
call gather(A,ACol,plan_col_rotation) |
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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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do i = 1, nrow |
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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),& |
| 140 |
< |
rxij,ryij,rzij,rijsq,r) |
| 141 |
< |
|
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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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< |
|
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> |
if (check_exclude(i,j)) cycle inner: |
| 140 |
> |
|
| 141 |
> |
call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq) |
| 142 |
> |
|
| 143 |
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if (rijsq < rlistsq) then |
| 144 |
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|
| 145 |
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nlist = nlist + 1 |
| 146 |
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|
| 147 |
|
if (nlist > neighborListSize) then |
| 148 |
< |
call expandList(listerror) |
| 148 |
> |
call expandNeighborList(nlocal, listerror) |
| 149 |
|
if (listerror /= 0) then |
| 150 |
|
FFerror = -1 |
| 151 |
|
write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
| 154 |
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endif |
| 155 |
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|
| 156 |
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list(nlist) = j |
| 157 |
< |
|
| 204 |
< |
|
| 157 |
> |
|
| 158 |
|
if (rijsq < rcutsq) then |
| 159 |
< |
call do_pair(Atype_i,Atype_j,i,j,r,rxij,ryij,rzij) |
| 159 |
> |
call do_pair(i, j, rijsq, d) |
| 160 |
|
endif |
| 161 |
|
endif |
| 162 |
|
enddo inner |
| 172 |
|
JEND = POINT(i+1) - 1 |
| 173 |
|
! check thiat molecule i has neighbors |
| 174 |
|
if (jbeg .le. jend) then |
| 175 |
< |
|
| 223 |
< |
Atype_i => identPtrListRow(i)%this |
| 175 |
> |
|
| 176 |
|
do jnab = jbeg, jend |
| 177 |
|
j = list(jnab) |
| 178 |
< |
Atype_j = identPtrListColumn(j)%this |
| 179 |
< |
call get_interatomic_vector(i,j,qRow(:,i),qCol(:,j),& |
| 180 |
< |
rxij,ryij,rzij,rijsq,r) |
| 181 |
< |
|
| 230 |
< |
call do_pair(Atype_i,Atype_j,i,j,r,rxij,ryij,rzij) |
| 178 |
> |
|
| 179 |
> |
call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq) |
| 180 |
> |
call do_pair(i, j, rijsq, d) |
| 181 |
> |
|
| 182 |
|
enddo |
| 183 |
|
endif |
| 184 |
|
enddo |
| 194 |
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|
| 195 |
|
neighborListSize = getNeighborListSize() |
| 196 |
|
nlist = 0 |
| 197 |
< |
|
| 247 |
< |
|
| 197 |
> |
|
| 198 |
|
do i = 1, natoms-1 |
| 199 |
|
point(i) = nlist + 1 |
| 250 |
– |
Atype_i => identPtrList(i)%this |
| 200 |
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|
| 201 |
|
inner: do j = i+1, natoms |
| 202 |
< |
Atype_j => identPtrList(j)%this |
| 203 |
< |
call get_interatomic_vector(i,j,q(:,i),q(:,j),& |
| 204 |
< |
rxij,ryij,rzij,rijsq,r) |
| 202 |
> |
|
| 203 |
> |
if (check_exclude(i,j)) cycle inner: |
| 204 |
> |
|
| 205 |
> |
call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) |
| 206 |
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|
| 207 |
|
if (rijsq < rlistsq) then |
| 208 |
< |
|
| 208 |
> |
|
| 209 |
|
nlist = nlist + 1 |
| 210 |
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|
| 211 |
|
if (nlist > neighborListSize) then |
| 212 |
< |
call expandList(listerror) |
| 212 |
> |
call expandList(natoms, listerror) |
| 213 |
|
if (listerror /= 0) then |
| 214 |
|
FFerror = -1 |
| 215 |
|
write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
| 218 |
|
endif |
| 219 |
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|
| 220 |
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list(nlist) = j |
| 221 |
< |
|
| 272 |
< |
|
| 221 |
> |
|
| 222 |
|
if (rijsq < rcutsq) then |
| 223 |
< |
call do_pair(Atype_i,Atype_j,i,j,r,rxij,ryij,rzij) |
| 223 |
> |
call do_pair(i, j, rijsq, d) |
| 224 |
|
endif |
| 225 |
|
endif |
| 226 |
|
enddo inner |
| 237 |
|
! check thiat molecule i has neighbors |
| 238 |
|
if (jbeg .le. jend) then |
| 239 |
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|
| 291 |
– |
Atype_i => identPtrList(i)%this |
| 240 |
|
do jnab = jbeg, jend |
| 241 |
|
j = list(jnab) |
| 242 |
< |
Atype_j = identPtrList(j)%this |
| 243 |
< |
call get_interatomic_vector(i,j,q(:,i),q(:,j),& |
| 244 |
< |
rxij,ryij,rzij,rijsq,r) |
| 245 |
< |
call do_pair(Atype_i,Atype_j,i,j,r,rxij,ryij,rzij) |
| 242 |
> |
|
| 243 |
> |
call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) |
| 244 |
> |
call do_pair(i, j, rijsq, d) |
| 245 |
> |
|
| 246 |
|
enddo |
| 247 |
|
endif |
| 248 |
|
enddo |
| 249 |
|
endif |
| 250 |
< |
|
| 250 |
> |
|
| 251 |
|
#endif |
| 252 |
< |
|
| 253 |
< |
|
| 252 |
> |
|
| 253 |
> |
|
| 254 |
|
#ifdef IS_MPI |
| 255 |
|
!! distribute all reaction field stuff (or anything for post-pair): |
| 256 |
|
call scatter(rflRow,rflTemp1,plan_row3d) |
| 259 |
|
rflTemp(1:3,i) = rflTemp1(1:3,i) + rflTemp2(1:3,i) |
| 260 |
|
end do |
| 261 |
|
#endif |
| 262 |
< |
|
| 262 |
> |
|
| 263 |
|
! This is the post-pair loop: |
| 264 |
|
#ifdef IS_MPI |
| 265 |
< |
|
| 265 |
> |
|
| 266 |
|
if (system_has_postpair_atoms) then |
| 267 |
|
do i = 1, nlocal |
| 268 |
|
Atype_i => identPtrListRow(i)%this |
| 269 |
|
call do_postpair(i, Atype_i) |
| 270 |
|
enddo |
| 271 |
|
endif |
| 272 |
< |
|
| 272 |
> |
|
| 273 |
|
#else |
| 274 |
< |
|
| 274 |
> |
|
| 275 |
|
if (system_has_postpair_atoms) then |
| 276 |
|
do i = 1, natoms |
| 277 |
|
Atype_i => identPtr(i)%this |
| 278 |
|
call do_postpair(i, Atype_i) |
| 279 |
|
enddo |
| 280 |
|
endif |
| 281 |
< |
|
| 281 |
> |
|
| 282 |
|
#endif |
| 283 |
+ |
|
| 284 |
|
|
| 336 |
– |
|
| 337 |
– |
|
| 338 |
– |
|
| 285 |
|
#ifdef IS_MPI |
| 286 |
|
!!distribute forces |
| 287 |
|
|
| 288 |
< |
call scatter(fRow,fTemp1,plan_row3d) |
| 289 |
< |
call scatter(fCol,fTemp2,plan_col3d) |
| 344 |
< |
|
| 345 |
< |
|
| 288 |
> |
call scatter(f_Row,f,plan_row3d) |
| 289 |
> |
call scatter(f_Col,f_temp,plan_col3d) |
| 290 |
|
do i = 1,nlocal |
| 291 |
< |
fTemp(1:3,i) = fTemp1(1:3,i) + fTemp2(1:3,i) |
| 291 |
> |
f(1:3,i) = f(1:3,i) + f_temp(1:3,i) |
| 292 |
|
end do |
| 293 |
|
|
| 294 |
< |
if (do_torque) then |
| 295 |
< |
call scatter(tRow,tTemp1,plan_row3d) |
| 296 |
< |
call scatter(tCol,tTemp2,plan_col3d) |
| 294 |
> |
if (doTorque()) then |
| 295 |
> |
call scatter(t_Row,t,plan_row3d) |
| 296 |
> |
call scatter(t_Col,t_temp,plan_col3d) |
| 297 |
|
|
| 298 |
|
do i = 1,nlocal |
| 299 |
< |
tTemp(1:3,i) = tTemp1(1:3,i) + tTemp2(1:3,i) |
| 299 |
> |
t(1:3,i) = t(1:3,i) + t_temp(1:3,i) |
| 300 |
|
end do |
| 301 |
|
endif |
| 302 |
< |
|
| 302 |
> |
|
| 303 |
|
if (do_pot) then |
| 304 |
|
! scatter/gather pot_row into the members of my column |
| 305 |
< |
call scatter(eRow,eTemp,plan_row) |
| 305 |
> |
call scatter(pot_Row, pot_Temp, plan_row) |
| 306 |
|
|
| 307 |
|
! scatter/gather pot_local into all other procs |
| 308 |
|
! add resultant to get total pot |
| 309 |
|
do i = 1, nlocal |
| 310 |
< |
pe_local = pe_local + eTemp(i) |
| 310 |
> |
pot_local = pot_local + pot_Temp(i) |
| 311 |
|
enddo |
| 312 |
|
|
| 313 |
< |
eTemp = 0.0E0_DP |
| 314 |
< |
call scatter(eCol,eTemp,plan_col) |
| 313 |
> |
pot_Temp = 0.0_DP |
| 314 |
> |
|
| 315 |
> |
call scatter(pot_Col, pot_Temp, plan_col) |
| 316 |
|
do i = 1, nlocal |
| 317 |
< |
pe_local = pe_local + eTemp(i) |
| 317 |
> |
pot_local = pot_local + pot_Temp(i) |
| 318 |
|
enddo |
| 319 |
|
|
| 320 |
< |
pe = pe_local |
| 320 |
> |
pot = pot_local |
| 321 |
|
endif |
| 377 |
– |
#else |
| 378 |
– |
! Copy local array into return array for c |
| 379 |
– |
f = f+fTemp |
| 380 |
– |
t = t+tTemp |
| 381 |
– |
#endif |
| 322 |
|
|
| 323 |
< |
potE = pe |
| 323 |
> |
if (doStress()) then |
| 324 |
> |
mpi_allreduce(tau, tau_Temp,9,mpi_double_precision,mpi_sum, & |
| 325 |
> |
mpi_comm_world,mpi_err) |
| 326 |
> |
mpi_allreduce(virial, virial_Temp,1,mpi_double_precision,mpi_sum, & |
| 327 |
> |
mpi_comm_world,mpi_err) |
| 328 |
> |
endif |
| 329 |
|
|
| 330 |
+ |
#endif |
| 331 |
|
|
| 332 |
< |
if (do_stress) then |
| 333 |
< |
#ifdef IS_MPI |
| 334 |
< |
mpi_allreduce = (tau,tauTemp,9,mpi_double_precision,mpi_sum, & |
| 389 |
< |
mpi_comm_world,mpi_err) |
| 390 |
< |
#else |
| 391 |
< |
tau = tauTemp |
| 392 |
< |
#endif |
| 332 |
> |
if (doStress()) then |
| 333 |
> |
tau = tau_Temp |
| 334 |
> |
virial = virial_Temp |
| 335 |
|
endif |
| 336 |
|
|
| 337 |
|
end subroutine do_force_loop |
| 338 |
|
|
| 339 |
|
|
| 398 |
– |
|
| 399 |
– |
|
| 400 |
– |
|
| 401 |
– |
|
| 402 |
– |
|
| 403 |
– |
|
| 404 |
– |
|
| 405 |
– |
|
| 340 |
|
!! Calculate any pre-force loop components and update nlist if necessary. |
| 341 |
|
subroutine do_preForce(updateNlist) |
| 342 |
|
logical, intent(inout) :: updateNlist |
| 345 |
|
|
| 346 |
|
end subroutine do_preForce |
| 347 |
|
|
| 414 |
– |
|
| 415 |
– |
|
| 416 |
– |
|
| 417 |
– |
|
| 418 |
– |
|
| 419 |
– |
|
| 420 |
– |
|
| 421 |
– |
|
| 422 |
– |
|
| 423 |
– |
|
| 424 |
– |
|
| 425 |
– |
|
| 348 |
|
!! Calculate any post force loop components, i.e. reaction field, etc. |
| 349 |
|
subroutine do_postForce() |
| 350 |
|
|
| 352 |
|
|
| 353 |
|
end subroutine do_postForce |
| 354 |
|
|
| 355 |
+ |
subroutine do_pair(i, j, rijsq, d) |
| 356 |
|
|
| 357 |
+ |
integer, intent(in) :: i, j |
| 358 |
+ |
real ( kind = dp ), intent(in) :: rijsq |
| 359 |
+ |
real ( kind = dp ) :: r |
| 360 |
+ |
real ( kind = dp ), intent(inout) :: d(3) |
| 361 |
|
|
| 362 |
< |
|
| 436 |
< |
|
| 437 |
< |
|
| 438 |
< |
|
| 439 |
< |
|
| 440 |
< |
|
| 441 |
< |
|
| 442 |
< |
|
| 443 |
< |
|
| 444 |
< |
|
| 445 |
< |
|
| 446 |
< |
|
| 447 |
< |
|
| 448 |
< |
|
| 449 |
< |
subroutine do_pair(atype_i,atype_j,i,j,r_ij,rx_ij,ry_ij,rz_ij) |
| 450 |
< |
type (atype ), pointer, intent(inout) :: atype_i |
| 451 |
< |
type (atype ), pointer, intent(inout) :: atype_j |
| 452 |
< |
integer :: i |
| 453 |
< |
integer :: j |
| 454 |
< |
real ( kind = dp ), intent(inout) :: rx_ij |
| 455 |
< |
real ( kind = dp ), intent(inout) :: ry_ij |
| 456 |
< |
real ( kind = dp ), intent(inout) :: rz_ij |
| 457 |
< |
|
| 458 |
< |
|
| 459 |
< |
real( kind = dp ) :: fx = 0.0_dp |
| 460 |
< |
real( kind = dp ) :: fy = 0.0_dp |
| 461 |
< |
real( kind = dp ) :: fz = 0.0_dp |
| 462 |
< |
|
| 463 |
< |
real( kind = dp ) :: drdx = 0.0_dp |
| 464 |
< |
real( kind = dp ) :: drdy = 0.0_dp |
| 465 |
< |
real( kind = dp ) :: drdz = 0.0_dp |
| 362 |
> |
r = sqrt(rijsq) |
| 363 |
|
|
| 364 |
+ |
logical :: is_LJ_i, is_LJ_j |
| 365 |
+ |
logical :: is_DP_i, is_DP_j |
| 366 |
+ |
logical :: is_Sticky_i, is_Sticky_j |
| 367 |
+ |
integer :: me_i, me_j |
| 368 |
|
|
| 369 |
|
#ifdef IS_MPI |
| 370 |
|
|
| 371 |
< |
if (Atype_i%is_LJ .and. Atype_j%is_LJ) then |
| 372 |
< |
call getLJForce(r,pot,dudr,ljAtype_i,ljAtype_j,fx,fy,fz) |
| 472 |
< |
endif |
| 371 |
> |
me_i = atid_row(i) |
| 372 |
> |
me_j = atid_col(j) |
| 373 |
|
|
| 374 |
< |
if (Atype_i%is_dp .and. Atype_j%is_dp) then |
| 374 |
> |
#else |
| 375 |
|
|
| 376 |
< |
call dipole_dipole(i, j, atype_i, atype_j, rx_ij, ry_ij, rz_ij, r_ij, & |
| 377 |
< |
ulRow(:,i), ulCol(:,j), rt, rrf, pot) |
| 376 |
> |
me_i = atid(i) |
| 377 |
> |
me_j = atid(j) |
| 378 |
|
|
| 379 |
< |
if (do_reaction_field) then |
| 480 |
< |
call accumulate_rf(i, j, r_ij, rflRow(:,i), rflCol(:j), & |
| 481 |
< |
ulRow(:i), ulCol(:,j), rt, rrf) |
| 482 |
< |
endif |
| 379 |
> |
#endif |
| 380 |
|
|
| 381 |
< |
endif |
| 381 |
> |
call getElementProperty(atypes, me_i, "is_LJ", is_LJ_i) |
| 382 |
> |
call getElementProperty(atypes, me_j, "is_LJ", is_LJ_j) |
| 383 |
|
|
| 384 |
< |
if (Atype_i%is_sticky .and. Atype_j%is_sticky) then |
| 385 |
< |
call getstickyforce(r, pot, dudr, Atype_i, Atype_j) |
| 488 |
< |
endif |
| 384 |
> |
if ( is_LJ_i .and. is_LJ_j ) & |
| 385 |
> |
call do_lj_pair(i, j, d, r, rijsq, pot, f, do_pot, do_stress) |
| 386 |
|
|
| 387 |
< |
#else |
| 387 |
> |
call getElementProperty(atypes, me_i, "is_DP", is_DP_i) |
| 388 |
> |
call getElementProperty(atypes, me_j, "is_DP", is_DP_j) |
| 389 |
|
|
| 390 |
< |
if (Atype_i%is_LJ .and. Atype_j%is_LJ) then |
| 493 |
< |
call getLJForce(r,pot,dudr,ljAtype_i,ljAtype_j,fx,fy,fz) |
| 494 |
< |
endif |
| 390 |
> |
if ( is_DP_i .and. is_DP_j ) then |
| 391 |
|
|
| 392 |
< |
if (Atype_i%is_dp .and. Atype_j%is_dp) then |
| 497 |
< |
call dipole_dipole(i, j, atype_i, atype_j, rx_ij, ry_ij, rz_ij, r_ij, & |
| 498 |
< |
ul(:,i), ul(:,j), rt, rrf, pot) |
| 392 |
> |
call do_dipole_pair(i, j, d, r, pot, u_l, f, t, do_pot, do_stress) |
| 393 |
|
|
| 394 |
|
if (do_reaction_field) then |
| 395 |
< |
call accumulate_rf(i, j, r_ij, rfl(:,i), rfl(:j), & |
| 502 |
< |
ul(:,i), ul(:,j), rt, rrf) |
| 395 |
> |
call accumulate_rf(i, j, r) |
| 396 |
|
endif |
| 397 |
|
|
| 398 |
|
endif |
| 399 |
|
|
| 400 |
< |
if (Atype_i%is_sticky .and. Atype_j%is_sticky) then |
| 401 |
< |
call getstickyforce(r,pot,dudr, Atype_i, Atype_j) |
| 400 |
> |
call getElementProperty(atypes, me_i, "is_Sticky", is_Sticky_i) |
| 401 |
> |
call getElementProperty(atypes, me_j, "is_Sticky", is_Sticky_j) |
| 402 |
> |
|
| 403 |
> |
if ( is_Sticky_i .and. is_Sticky_j ) then |
| 404 |
> |
call do_sticky_pair(i, j, d, r, rijsq, A, pot, f, t, do_pot, do_stress) |
| 405 |
|
endif |
| 406 |
|
|
| 407 |
< |
#endif |
| 512 |
< |
|
| 513 |
< |
|
| 514 |
< |
#ifdef IS_MPI |
| 515 |
< |
eRow(i) = eRow(i) + pot*0.5 |
| 516 |
< |
eCol(i) = eCol(i) + pot*0.5 |
| 517 |
< |
#else |
| 518 |
< |
pe = pe + pot |
| 519 |
< |
#endif |
| 520 |
< |
|
| 521 |
< |
drdx = -rxij / r |
| 522 |
< |
drdy = -ryij / r |
| 523 |
< |
drdz = -rzij / r |
| 524 |
< |
|
| 525 |
< |
fx = dudr * drdx |
| 526 |
< |
fy = dudr * drdy |
| 527 |
< |
fz = dudr * drdz |
| 528 |
< |
|
| 529 |
< |
#ifdef IS_MPI |
| 530 |
< |
fCol(1,j) = fCol(1,j) - fx |
| 531 |
< |
fCol(2,j) = fCol(2,j) - fy |
| 532 |
< |
fCol(3,j) = fCol(3,j) - fz |
| 533 |
< |
|
| 534 |
< |
fRow(1,j) = fRow(1,j) + fx |
| 535 |
< |
fRow(2,j) = fRow(2,j) + fy |
| 536 |
< |
fRow(3,j) = fRow(3,j) + fz |
| 537 |
< |
#else |
| 538 |
< |
fTemp(1,j) = fTemp(1,j) - fx |
| 539 |
< |
fTemp(2,j) = fTemp(2,j) - fy |
| 540 |
< |
fTemp(3,j) = fTemp(3,j) - fz |
| 541 |
< |
fTemp(1,i) = fTemp(1,i) + fx |
| 542 |
< |
fTemp(2,i) = fTemp(2,i) + fy |
| 543 |
< |
fTemp(3,i) = fTemp(3,i) + fz |
| 544 |
< |
#endif |
| 545 |
< |
|
| 546 |
< |
if (do_stress) then |
| 547 |
< |
tauTemp(1) = tauTemp(1) + fx * rxij |
| 548 |
< |
tauTemp(2) = tauTemp(2) + fx * ryij |
| 549 |
< |
tauTemp(3) = tauTemp(3) + fx * rzij |
| 550 |
< |
tauTemp(4) = tauTemp(4) + fy * rxij |
| 551 |
< |
tauTemp(5) = tauTemp(5) + fy * ryij |
| 552 |
< |
tauTemp(6) = tauTemp(6) + fy * rzij |
| 553 |
< |
tauTemp(7) = tauTemp(7) + fz * rxij |
| 554 |
< |
tauTemp(8) = tauTemp(8) + fz * ryij |
| 555 |
< |
tauTemp(9) = tauTemp(9) + fz * rzij |
| 556 |
< |
endif |
| 557 |
< |
|
| 558 |
< |
|
| 559 |
< |
|
| 407 |
> |
|
| 408 |
|
end subroutine do_pair |
| 409 |
|
|
| 410 |
|
|
| 411 |
< |
|
| 412 |
< |
|
| 565 |
< |
|
| 566 |
< |
|
| 567 |
< |
|
| 568 |
< |
|
| 569 |
< |
|
| 570 |
< |
|
| 571 |
< |
|
| 572 |
< |
|
| 573 |
< |
|
| 574 |
< |
|
| 575 |
< |
|
| 576 |
< |
|
| 577 |
< |
subroutine get_interatomic_vector(q_i,q_j,rx_ij,ry_ij,rz_ij,r_sq,r_ij) |
| 578 |
< |
!---------------- Arguments------------------------------- |
| 579 |
< |
!! index i |
| 580 |
< |
|
| 581 |
< |
!! Position array |
| 411 |
> |
subroutine get_interatomic_vector(q_i, q_j, d, r_sq) |
| 412 |
> |
|
| 413 |
|
real (kind = dp), dimension(3) :: q_i |
| 414 |
|
real (kind = dp), dimension(3) :: q_j |
| 584 |
– |
!! x component of vector between i and j |
| 585 |
– |
real ( kind = dp ), intent(out) :: rx_ij |
| 586 |
– |
!! y component of vector between i and j |
| 587 |
– |
real ( kind = dp ), intent(out) :: ry_ij |
| 588 |
– |
!! z component of vector between i and j |
| 589 |
– |
real ( kind = dp ), intent(out) :: rz_ij |
| 590 |
– |
!! magnitude of r squared |
| 415 |
|
real ( kind = dp ), intent(out) :: r_sq |
| 592 |
– |
!! magnitude of vector r between atoms i and j. |
| 593 |
– |
real ( kind = dp ), intent(out) :: r_ij |
| 594 |
– |
!! wrap into periodic box. |
| 595 |
– |
logical, intent(in) :: wrap |
| 596 |
– |
|
| 597 |
– |
!--------------- Local Variables--------------------------- |
| 598 |
– |
!! Distance between i and j |
| 416 |
|
real( kind = dp ) :: d(3) |
| 600 |
– |
!---------------- END DECLARATIONS------------------------- |
| 417 |
|
|
| 602 |
– |
|
| 603 |
– |
! Find distance between i and j |
| 418 |
|
d(1:3) = q_i(1:3) - q_j(1:3) |
| 419 |
< |
|
| 420 |
< |
! Wrap back into periodic box if necessary |
| 421 |
< |
if ( wrap ) then |
| 419 |
> |
|
| 420 |
> |
! Wrap back into periodic box if necessary |
| 421 |
> |
if ( isPBC() ) then |
| 422 |
|
d(1:3) = d(1:3) - thisSim%box(1:3) * sign(1.0_dp,thisSim%box(1:3)) * & |
| 423 |
|
int(abs(d(1:3)/thisSim%box(1:3) + 0.5_dp) |
| 424 |
< |
end if |
| 424 |
> |
endif |
| 425 |
|
|
| 612 |
– |
! Find Magnitude of the vector |
| 426 |
|
r_sq = dot_product(d,d) |
| 427 |
< |
r_ij = sqrt(r_sq) |
| 615 |
< |
|
| 616 |
< |
! Set each component for force calculation |
| 617 |
< |
rx_ij = d(1) |
| 618 |
< |
ry_ij = d(2) |
| 619 |
< |
rz_ij = d(3) |
| 620 |
< |
|
| 621 |
< |
|
| 427 |
> |
|
| 428 |
|
end subroutine get_interatomic_vector |
| 429 |
+ |
|
| 430 |
+ |
subroutine zero_work_arrays() |
| 431 |
+ |
|
| 432 |
+ |
#ifdef IS_MPI |
| 433 |
|
|
| 434 |
< |
subroutine zero_module_variables() |
| 435 |
< |
|
| 626 |
< |
#ifndef IS_MPI |
| 627 |
< |
|
| 628 |
< |
pe = 0.0E0_DP |
| 629 |
< |
tauTemp = 0.0_dp |
| 630 |
< |
fTemp = 0.0_dp |
| 631 |
< |
tTemp = 0.0_dp |
| 632 |
< |
#else |
| 633 |
< |
qRow = 0.0_dp |
| 634 |
< |
qCol = 0.0_dp |
| 434 |
> |
q_Row = 0.0_dp |
| 435 |
> |
q_Col = 0.0_dp |
| 436 |
|
|
| 437 |
< |
muRow = 0.0_dp |
| 438 |
< |
muCol = 0.0_dp |
| 437 |
> |
u_l_Row = 0.0_dp |
| 438 |
> |
u_l_Col = 0.0_dp |
| 439 |
|
|
| 440 |
< |
u_lRow = 0.0_dp |
| 441 |
< |
u_lCol = 0.0_dp |
| 440 |
> |
A_Row = 0.0_dp |
| 441 |
> |
A_Col = 0.0_dp |
| 442 |
|
|
| 443 |
< |
ARow = 0.0_dp |
| 444 |
< |
ACol = 0.0_dp |
| 445 |
< |
|
| 446 |
< |
fRow = 0.0_dp |
| 447 |
< |
fCol = 0.0_dp |
| 448 |
< |
|
| 449 |
< |
|
| 649 |
< |
tRow = 0.0_dp |
| 650 |
< |
tCol = 0.0_dp |
| 443 |
> |
f_Row = 0.0_dp |
| 444 |
> |
f_Col = 0.0_dp |
| 445 |
> |
f_Temp = 0.0_dp |
| 446 |
> |
|
| 447 |
> |
t_Row = 0.0_dp |
| 448 |
> |
t_Col = 0.0_dp |
| 449 |
> |
t_Temp = 0.0_dp |
| 450 |
|
|
| 451 |
< |
|
| 451 |
> |
pot_Row = 0.0_dp |
| 452 |
> |
pot_Col = 0.0_dp |
| 453 |
> |
pot_Temp = 0.0_dp |
| 454 |
|
|
| 654 |
– |
eRow = 0.0_dp |
| 655 |
– |
eCol = 0.0_dp |
| 656 |
– |
eTemp = 0.0_dp |
| 455 |
|
#endif |
| 456 |
|
|
| 457 |
< |
end subroutine zero_module_variables |
| 457 |
> |
tau_Temp = 0.0_dp |
| 458 |
> |
virial_Temp = 0.0_dp |
| 459 |
> |
|
| 460 |
> |
end subroutine zero_work_arrays |
| 461 |
> |
|
| 462 |
|
|
| 661 |
– |
|
| 463 |
|
!! Function to properly build neighbor lists in MPI using newtons 3rd law. |
| 464 |
|
!! We don't want 2 processors doing the same i j pair twice. |
| 465 |
|
!! Also checks to see if i and j are the same particle. |
