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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 1.9 2003-03-10 23:19:23 gezelter Exp $, $Date: 2003-03-10 23:19:23 $, $Name: not supported by cvs2svn $, $Revision: 1.9 $ |
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!! @version $Id: do_Forces.F90,v 1.15 2003-03-12 22:27:59 gezelter Exp $, $Date: 2003-03-12 22:27:59 $, $Name: not supported by cvs2svn $, $Revision: 1.15 $ |
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module do_Forces |
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use simulation |
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use definitions |
14 |
< |
use forceGlobals |
15 |
< |
use atype_typedefs |
16 |
< |
use neighborLists |
17 |
< |
|
18 |
< |
|
19 |
< |
use lj |
14 |
> |
use atype_module |
15 |
> |
use neighborLists |
16 |
> |
use lj_FF |
17 |
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use sticky_FF |
18 |
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use dipole_dipole |
19 |
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use gb_FF |
24 |
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implicit none |
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PRIVATE |
26 |
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|
27 |
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public :: do_force_loop |
27 |
> |
logical, save :: do_forces_initialized = .false. |
28 |
> |
logical, save :: FF_uses_LJ |
29 |
> |
logical, save :: FF_uses_sticky |
30 |
> |
logical, save :: FF_uses_dipoles |
31 |
> |
logical, save :: FF_uses_RF |
32 |
> |
logical, save :: FF_uses_GB |
33 |
> |
logical, save :: FF_uses_EAM |
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|
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– |
contains |
35 |
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|
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!! Does force loop over i,j pairs. Calls do_pair to calculates forces. |
37 |
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!-------------------------------------------------------------> |
36 |
< |
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 |
39 |
< |
!! Rotation Matrix for each long range particle in simulation. |
40 |
< |
real( kind = dp), dimension(9,getNlocal()) :: A |
36 |
> |
public :: init_FF |
37 |
> |
public :: do_forces |
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|
39 |
< |
!! Magnitude dipole moment |
43 |
< |
real( kind = dp ), dimension(3,getNlocal()) :: mu |
44 |
< |
!! Unit vectors for dipoles (lab frame) |
45 |
< |
real( kind = dp ), dimension(3,getNlocal()) :: u_l |
46 |
< |
!! Force array provided by C, dimensioned by getNlocal |
47 |
< |
real ( kind = dp ), dimension(3,getNlocal()) :: f |
48 |
< |
!! Torsion array provided by C, dimensioned by getNlocal |
49 |
< |
real( kind = dp ), dimension(3,getNlocal()) :: t |
39 |
> |
contains |
40 |
|
|
41 |
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!! Stress Tensor |
42 |
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real( kind = dp), dimension(9) :: tau |
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> |
subroutine init_FF(thisStat) |
42 |
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|
43 |
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integer, intent(out) :: my_status |
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> |
integer :: thisStat = 0 |
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|
46 |
< |
real ( kind = dp ) :: potE |
55 |
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logical ( kind = 2) :: do_pot |
56 |
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integer :: FFerror |
46 |
> |
! be a smarter subroutine. |
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|
48 |
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|
49 |
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type(atype), pointer :: Atype_i |
50 |
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type(atype), pointer :: Atype_j |
49 |
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call init_lj_FF(my_status) |
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if (my_status /= 0) then |
51 |
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thisStat = -1 |
52 |
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return |
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end if |
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> |
|
55 |
> |
call check_sticky_FF(my_status) |
56 |
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if (my_status /= 0) then |
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thisStat = -1 |
58 |
> |
return |
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> |
end if |
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|
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do_forces_initialized = .true. |
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|
63 |
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end subroutine init_FF |
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|
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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, u_l, f, t, tau, pot, do_pot_c, do_stress_c, & |
70 |
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error) |
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!! Position array provided by C, dimensioned by getNlocal |
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real ( kind = dp ), dimension(3,getNlocal()) :: q |
73 |
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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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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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!! 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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logical :: do_pot |
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logical :: do_stress |
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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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|
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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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|
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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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real( kind = DP ) :: pot_local |
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integer :: nlocal |
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integer :: nrow |
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integer :: ncol |
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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. |
93 |
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integer :: natoms |
94 |
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logical :: update_nlist |
95 |
> |
integer :: i, j, jbeg, jend, jnab |
96 |
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integer :: nlist |
97 |
> |
real( kind = DP ) :: rijsq, rlistsq, rcutsq, rlist, rcut |
98 |
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integer :: neighborListSize |
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integer :: listerror |
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|
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!! initialize local variables |
102 |
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|
105 |
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FFerror = 0 |
106 |
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|
107 |
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! Make sure we are properly initialized. |
108 |
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if (.not. isFFInit) then |
109 |
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write(default_error,*) "ERROR: lj_FF has not been properly initialized" |
110 |
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FFerror = -1 |
111 |
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return |
112 |
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endif |
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#ifdef IS_MPI |
104 |
< |
if (.not. isMPISimSet()) then |
105 |
< |
write(default_error,*) "ERROR: mpiSimulation has not been properly initialized" |
106 |
< |
FFerror = -1 |
107 |
< |
return |
108 |
< |
endif |
104 |
> |
nlocal = getNlocal() |
105 |
> |
nrow = getNrow(plan_row) |
106 |
> |
ncol = getNcol(plan_col) |
107 |
> |
#else |
108 |
> |
nlocal = getNlocal() |
109 |
> |
natoms = nlocal |
110 |
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#endif |
111 |
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|
112 |
< |
!! initialize local variables |
113 |
< |
natoms = getNlocal() |
114 |
< |
call getRcut(rcut,rcut2=rcutsq) |
115 |
< |
call getRlist(rlist,rlistsq) |
112 |
> |
call getRcut(rcut,rcut2=rcutsq) |
113 |
> |
call getRlist(rlist,rlistsq) |
114 |
> |
|
115 |
> |
call check_initialization() |
116 |
> |
call zero_work_arrays() |
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|
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!! Find ensemble |
119 |
< |
if (isEnsemble("NPT")) do_stress = .true. |
128 |
< |
!! set to wrap |
129 |
< |
if (isPBC()) wrap = .true. |
118 |
> |
do_pot = do_pot_c |
119 |
> |
do_stress = do_stress_c |
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|
121 |
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|
122 |
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|
133 |
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|
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!! See if we need to update neighbor lists |
135 |
< |
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 |
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! Forces. |
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!------------------------------------------------ |
142 |
< |
call zero_module_variables() |
143 |
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|
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|
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! communicate MPI positions |
121 |
> |
! Gather all information needed by all force loops: |
122 |
> |
|
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#ifdef IS_MPI |
124 |
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|
125 |
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call gather(q,q_Row,plan_row3d) |
126 |
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call gather(q,q_Col,plan_col3d) |
127 |
< |
|
128 |
< |
call gather(u_l,u_l_Row,plan_row3d) |
129 |
< |
call gather(u_l,u_l_Col,plan_col3d) |
130 |
< |
|
131 |
< |
call gather(A,A_Row,plan_row_rotation) |
132 |
< |
call gather(A,A_Col,plan_col_rotation) |
127 |
> |
|
128 |
> |
if (FF_UsesDirectionalAtoms() .and. SimUsesDirectionalAtoms()) then |
129 |
> |
call gather(u_l,u_l_Row,plan_row3d) |
130 |
> |
call gather(u_l,u_l_Col,plan_col3d) |
131 |
> |
|
132 |
> |
call gather(A,A_Row,plan_row_rotation) |
133 |
> |
call gather(A,A_Col,plan_col_rotation) |
134 |
> |
endif |
135 |
> |
|
136 |
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#endif |
137 |
< |
|
138 |
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|
137 |
> |
|
138 |
> |
if (FF_RequiresPrepairCalc() .and. SimRequiresPrepairCalc()) then |
139 |
> |
!! See if we need to update neighbor lists |
140 |
> |
call checkNeighborList(nlocal, q, rcut, rlist, update_nlist) |
141 |
> |
!! if_mpi_gather_stuff_for_prepair |
142 |
> |
!! do_prepair_loop_if_needed |
143 |
> |
!! if_mpi_scatter_stuff_from_prepair |
144 |
> |
!! if_mpi_gather_stuff_from_prepair_to_main_loop |
145 |
> |
else |
146 |
> |
!! See if we need to update neighbor lists |
147 |
> |
call checkNeighborList(nlocal, q, rcut, rlist, update_nlist) |
148 |
> |
endif |
149 |
> |
|
150 |
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#ifdef IS_MPI |
151 |
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|
152 |
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if (update_nlist) then |
153 |
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|
154 |
< |
! save current configuration, contruct neighbor list, |
155 |
< |
! and calculate forces |
154 |
> |
!! save current configuration, construct neighbor list, |
155 |
> |
!! and calculate forces |
156 |
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call save_neighborList(q) |
157 |
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|
158 |
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neighborListSize = getNeighborListSize() |
159 |
< |
nlist = 0 |
159 |
> |
nlist = 0 |
160 |
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|
169 |
– |
nrow = getNrow(plan_row) |
170 |
– |
ncol = getNcol(plan_col) |
171 |
– |
nlocal = getNlocal() |
172 |
– |
|
161 |
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do i = 1, nrow |
162 |
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point(i) = nlist + 1 |
175 |
– |
Atype_i => identPtrListRow(i)%this |
163 |
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|
164 |
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inner: do j = 1, ncol |
178 |
– |
Atype_j => identPtrListColumn(j)%this |
165 |
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|
166 |
< |
call get_interatomic_vector(i,j,q_Row(:,i),q_Col(:,j),& |
181 |
< |
rxij,ryij,rzij,rijsq,r) |
166 |
> |
if (check_exclude(i,j)) cycle inner: |
167 |
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|
168 |
< |
! skip the loop if the atoms are identical |
169 |
< |
if (mpi_cycle_jLoop(i,j)) cycle inner: |
185 |
< |
|
168 |
> |
call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq) |
169 |
> |
|
170 |
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if (rijsq < rlistsq) then |
171 |
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|
172 |
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nlist = nlist + 1 |
173 |
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|
174 |
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if (nlist > neighborListSize) then |
175 |
< |
call expandList(listerror) |
175 |
> |
call expandNeighborList(nlocal, listerror) |
176 |
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if (listerror /= 0) then |
177 |
< |
FFerror = -1 |
177 |
> |
error = -1 |
178 |
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write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
179 |
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return |
180 |
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end if |
181 |
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endif |
182 |
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|
183 |
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list(nlist) = j |
184 |
< |
|
201 |
< |
|
184 |
> |
|
185 |
|
if (rijsq < rcutsq) then |
186 |
< |
call do_pair(Atype_i,Atype_j,i,j,r,rxij,ryij,rzij) |
186 |
> |
call do_pair(i, j, rijsq, d, do_pot, do_stress) |
187 |
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endif |
188 |
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endif |
189 |
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enddo inner |
191 |
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|
192 |
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point(nrow + 1) = nlist + 1 |
193 |
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|
194 |
< |
else !! (update) |
194 |
> |
else !! (of update_check) |
195 |
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|
196 |
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! use the list to find the neighbors |
197 |
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do i = 1, nrow |
199 |
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JEND = POINT(i+1) - 1 |
200 |
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! check thiat molecule i has neighbors |
201 |
|
if (jbeg .le. jend) then |
202 |
< |
|
220 |
< |
Atype_i => identPtrListRow(i)%this |
202 |
> |
|
203 |
|
do jnab = jbeg, jend |
204 |
|
j = list(jnab) |
205 |
< |
Atype_j = identPtrListColumn(j)%this |
206 |
< |
call get_interatomic_vector(i,j,q_Row(:,i),q_Col(:,j),& |
207 |
< |
rxij,ryij,rzij,rijsq,r) |
208 |
< |
|
227 |
< |
call do_pair(Atype_i,Atype_j,i,j,r,rxij,ryij,rzij) |
205 |
> |
|
206 |
> |
call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq) |
207 |
> |
call do_pair(i, j, rijsq, d, do_pot, do_stress) |
208 |
> |
|
209 |
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enddo |
210 |
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endif |
211 |
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enddo |
212 |
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endif |
213 |
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|
213 |
> |
|
214 |
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#else |
215 |
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|
216 |
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if (update_nlist) then |
222 |
|
neighborListSize = getNeighborListSize() |
223 |
|
nlist = 0 |
224 |
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|
244 |
– |
|
225 |
|
do i = 1, natoms-1 |
226 |
|
point(i) = nlist + 1 |
227 |
< |
Atype_i => identPtrList(i)%this |
248 |
< |
|
227 |
> |
|
228 |
|
inner: do j = i+1, natoms |
229 |
< |
Atype_j => identPtrList(j)%this |
230 |
< |
call get_interatomic_vector(i,j,q(:,i),q(:,j),& |
231 |
< |
rxij,ryij,rzij,rijsq,r) |
229 |
> |
|
230 |
> |
if (check_exclude(i,j)) cycle inner: |
231 |
> |
|
232 |
> |
call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) |
233 |
|
|
234 |
|
if (rijsq < rlistsq) then |
235 |
< |
|
235 |
> |
|
236 |
|
nlist = nlist + 1 |
237 |
|
|
238 |
|
if (nlist > neighborListSize) then |
239 |
< |
call expandList(listerror) |
239 |
> |
call expandList(natoms, listerror) |
240 |
|
if (listerror /= 0) then |
241 |
< |
FFerror = -1 |
241 |
> |
error = -1 |
242 |
|
write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
243 |
|
return |
244 |
|
end if |
245 |
|
endif |
246 |
|
|
247 |
|
list(nlist) = j |
248 |
< |
|
269 |
< |
|
248 |
> |
|
249 |
|
if (rijsq < rcutsq) then |
250 |
< |
call do_pair(Atype_i,Atype_j,i,j,r,rxij,ryij,rzij) |
250 |
> |
call do_pair(i, j, rijsq, d, do_pot, do_stress) |
251 |
|
endif |
252 |
|
endif |
253 |
|
enddo inner |
264 |
|
! check thiat molecule i has neighbors |
265 |
|
if (jbeg .le. jend) then |
266 |
|
|
288 |
– |
Atype_i => identPtrList(i)%this |
267 |
|
do jnab = jbeg, jend |
268 |
|
j = list(jnab) |
269 |
< |
Atype_j = identPtrList(j)%this |
270 |
< |
call get_interatomic_vector(i,j,q(:,i),q(:,j),& |
271 |
< |
rxij,ryij,rzij,rijsq,r) |
272 |
< |
call do_pair(Atype_i,Atype_j,i,j,r,rxij,ryij,rzij) |
269 |
> |
|
270 |
> |
call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) |
271 |
> |
call do_pair(i, j, rijsq, d, do_pot, do_stress) |
272 |
> |
|
273 |
|
enddo |
274 |
|
endif |
275 |
|
enddo |
276 |
|
endif |
277 |
< |
|
277 |
> |
|
278 |
|
#endif |
279 |
< |
|
280 |
< |
|
279 |
> |
|
280 |
> |
! phew, done with main loop. |
281 |
> |
|
282 |
|
#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 |
318 |
– |
call do_postpair(i, Atype_i) |
319 |
– |
enddo |
320 |
– |
endif |
321 |
– |
|
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 |
330 |
– |
|
331 |
– |
#endif |
332 |
– |
|
333 |
– |
|
334 |
– |
#ifdef IS_MPI |
283 |
|
!!distribute forces |
284 |
< |
|
284 |
> |
|
285 |
|
call scatter(f_Row,f,plan_row3d) |
286 |
|
call scatter(f_Col,f_temp,plan_col3d) |
287 |
|
do i = 1,nlocal |
288 |
|
f(1:3,i) = f(1:3,i) + f_temp(1:3,i) |
289 |
|
end do |
290 |
< |
|
291 |
< |
if (doTorque()) then |
290 |
> |
|
291 |
> |
if (FF_UsesDirectionalAtoms() .and. SimUsesDirectionalAtoms()) then |
292 |
|
call scatter(t_Row,t,plan_row3d) |
293 |
|
call scatter(t_Col,t_temp,plan_col3d) |
294 |
< |
|
294 |
> |
|
295 |
|
do i = 1,nlocal |
296 |
|
t(1:3,i) = t(1:3,i) + t_temp(1:3,i) |
297 |
|
end do |
314 |
|
pot_local = pot_local + pot_Temp(i) |
315 |
|
enddo |
316 |
|
|
317 |
+ |
endif |
318 |
+ |
|
319 |
+ |
if (FF_RequiresPostpairCalc() .and. SimRequiresPostpairCalc()) then |
320 |
+ |
|
321 |
+ |
if (FF_uses_RF .and. SimUsesRF()) then |
322 |
+ |
|
323 |
+ |
#ifdef IS_MPI |
324 |
+ |
call scatter(rf_Row,rf,plan_row3d) |
325 |
+ |
call scatter(rf_Col,rf_Temp,plan_col3d) |
326 |
+ |
do i = 1,nlocal |
327 |
+ |
rf(1:3,i) = rf(1:3,i) + rf_Temp(1:3,i) |
328 |
+ |
end do |
329 |
+ |
#endif |
330 |
+ |
|
331 |
+ |
do i = 1, getNlocal() |
332 |
+ |
|
333 |
+ |
#ifdef IS_MPI |
334 |
+ |
me_i = atid_row(i) |
335 |
+ |
#else |
336 |
+ |
me_i = atid(i) |
337 |
+ |
#endif |
338 |
+ |
call getElementProperty(atypes, me_i, "is_DP", is_DP_i) |
339 |
+ |
if ( is_DP_i ) then |
340 |
+ |
call getElementProperty(atypes, me_i, "dipole_moment", mu_i) |
341 |
+ |
!! The reaction field needs to include a self contribution |
342 |
+ |
!! to the field: |
343 |
+ |
call accumulate_self_rf(i, mu_i, u_l) |
344 |
+ |
!! Get the reaction field contribution to the |
345 |
+ |
!! potential and torques: |
346 |
+ |
call reaction_field(i, mu_i, u_l, rfpot, t, do_pot) |
347 |
+ |
#ifdef IS_MPI |
348 |
+ |
pot_local = pot_local + rfpot |
349 |
+ |
#else |
350 |
+ |
pot = pot + rfpot |
351 |
+ |
#endif |
352 |
+ |
endif |
353 |
+ |
enddo |
354 |
+ |
endif |
355 |
+ |
endif |
356 |
+ |
|
357 |
+ |
|
358 |
+ |
#ifdef IS_MPI |
359 |
+ |
|
360 |
+ |
if (do_pot) then |
361 |
|
pot = pot_local |
362 |
+ |
!! we assume the c code will do the allreduce to get the total potential |
363 |
+ |
!! we could do it right here if we needed to... |
364 |
|
endif |
365 |
|
|
366 |
< |
if (doStress()) then |
366 |
> |
if (do_stress) then |
367 |
|
mpi_allreduce(tau, tau_Temp,9,mpi_double_precision,mpi_sum, & |
368 |
|
mpi_comm_world,mpi_err) |
369 |
|
mpi_allreduce(virial, virial_Temp,1,mpi_double_precision,mpi_sum, & |
370 |
|
mpi_comm_world,mpi_err) |
371 |
|
endif |
372 |
|
|
373 |
< |
#endif |
373 |
> |
#else |
374 |
|
|
375 |
< |
if (doStress()) then |
375 |
> |
if (do_stress) then |
376 |
|
tau = tau_Temp |
377 |
|
virial = virial_Temp |
378 |
|
endif |
379 |
|
|
380 |
+ |
#endif |
381 |
+ |
|
382 |
|
end subroutine do_force_loop |
383 |
|
|
384 |
|
|
390 |
|
|
391 |
|
end subroutine do_preForce |
392 |
|
|
397 |
– |
|
398 |
– |
|
399 |
– |
|
400 |
– |
|
401 |
– |
|
402 |
– |
|
403 |
– |
|
404 |
– |
|
405 |
– |
|
406 |
– |
|
407 |
– |
|
408 |
– |
|
393 |
|
!! Calculate any post force loop components, i.e. reaction field, etc. |
394 |
|
subroutine do_postForce() |
395 |
|
|
397 |
|
|
398 |
|
end subroutine do_postForce |
399 |
|
|
400 |
+ |
subroutine do_pair(i, j, rijsq, d, do_pot, do_stress) |
401 |
|
|
402 |
+ |
logical, intent(inout) :: do_pot, do_stress |
403 |
+ |
integer, intent(in) :: i, j |
404 |
+ |
real ( kind = dp ), intent(in) :: rijsq |
405 |
+ |
real ( kind = dp ) :: r |
406 |
+ |
real ( kind = dp ), intent(inout) :: d(3) |
407 |
|
|
408 |
< |
|
419 |
< |
|
420 |
< |
|
421 |
< |
|
422 |
< |
|
423 |
< |
|
424 |
< |
|
425 |
< |
|
426 |
< |
|
427 |
< |
|
428 |
< |
|
429 |
< |
|
430 |
< |
|
431 |
< |
|
432 |
< |
subroutine do_pair(atype_i,atype_j,i,j,r_ij,rx_ij,ry_ij,rz_ij) |
433 |
< |
type (atype ), pointer, intent(inout) :: atype_i |
434 |
< |
type (atype ), pointer, intent(inout) :: atype_j |
435 |
< |
integer :: i |
436 |
< |
integer :: j |
437 |
< |
real ( kind = dp ), intent(inout) :: rx_ij |
438 |
< |
real ( kind = dp ), intent(inout) :: ry_ij |
439 |
< |
real ( kind = dp ), intent(inout) :: rz_ij |
440 |
< |
|
441 |
< |
|
442 |
< |
real( kind = dp ) :: fx = 0.0_dp |
443 |
< |
real( kind = dp ) :: fy = 0.0_dp |
444 |
< |
real( kind = dp ) :: fz = 0.0_dp |
445 |
< |
|
446 |
< |
real( kind = dp ) :: drdx = 0.0_dp |
447 |
< |
real( kind = dp ) :: drdy = 0.0_dp |
448 |
< |
real( kind = dp ) :: drdz = 0.0_dp |
408 |
> |
r = sqrt(rijsq) |
409 |
|
|
410 |
+ |
logical :: is_LJ_i, is_LJ_j |
411 |
+ |
logical :: is_DP_i, is_DP_j |
412 |
+ |
logical :: is_Sticky_i, is_Sticky_j |
413 |
+ |
integer :: me_i, me_j |
414 |
|
|
415 |
|
#ifdef IS_MPI |
416 |
|
|
417 |
< |
if (Atype_i%is_LJ .and. Atype_j%is_LJ) then |
418 |
< |
call do_lj_pair(i, j, atype_i, atype_j, rx_ij, ry_ij, rz_ij, r_ij, & |
455 |
< |
pot, f) |
456 |
< |
endif |
417 |
> |
me_i = atid_row(i) |
418 |
> |
me_j = atid_col(j) |
419 |
|
|
420 |
< |
if (Atype_i%is_dp .and. Atype_j%is_dp) then |
420 |
> |
#else |
421 |
|
|
422 |
< |
call do_dipole_pair(i, j, atype_i, atype_j, rx_ij, ry_ij, rz_ij, r_ij, & |
423 |
< |
rt, rrf, pot, u_l, f, t) |
422 |
> |
me_i = atid(i) |
423 |
> |
me_j = atid(j) |
424 |
|
|
425 |
< |
if (do_reaction_field) then |
464 |
< |
call accumulate_rf(i, j, r_ij, rt, rrf) |
465 |
< |
endif |
425 |
> |
#endif |
426 |
|
|
467 |
– |
endif |
427 |
|
|
428 |
< |
if (Atype_i%is_sticky .and. Atype_j%is_sticky) then |
429 |
< |
call getstickyforce(r, pot, dudr, Atype_i, Atype_j) |
428 |
> |
if (FF_uses_LJ .and. SimUsesLJ()) then |
429 |
> |
call getElementProperty(atypes, me_i, "is_LJ", is_LJ_i) |
430 |
> |
call getElementProperty(atypes, me_j, "is_LJ", is_LJ_j) |
431 |
> |
|
432 |
> |
if ( is_LJ_i .and. is_LJ_j ) & |
433 |
> |
call do_lj_pair(i, j, d, r, rijsq, pot, f, do_pot, do_stress) |
434 |
|
endif |
435 |
+ |
|
436 |
|
|
437 |
< |
#else |
438 |
< |
|
439 |
< |
if (Atype_i%is_LJ .and. Atype_j%is_LJ) then |
440 |
< |
call do_lj_pair(i, j, atype_i, atype_j, rx_ij, ry_ij, rz_ij, r_ij, & |
441 |
< |
pot, f) |
437 |
> |
if (FF_uses_DP .and. SimUsesDP()) then |
438 |
> |
call getElementProperty(atypes, me_i, "is_DP", is_DP_i) |
439 |
> |
call getElementProperty(atypes, me_j, "is_DP", is_DP_j) |
440 |
> |
|
441 |
> |
if ( is_DP_i .and. is_DP_j ) then |
442 |
> |
|
443 |
> |
call do_dipole_pair(i, j, d, r, pot, u_l, f, t, do_pot, do_stress) |
444 |
> |
|
445 |
> |
if (FF_uses_RF .and. SimUsesRF()) then |
446 |
> |
|
447 |
> |
call accumulate_rf(i, j, r, u_l) |
448 |
> |
call rf_correct_forces(i, j, d, r, u_l, f, do_stress) |
449 |
> |
|
450 |
> |
endif |
451 |
> |
|
452 |
> |
endif |
453 |
|
endif |
454 |
|
|
455 |
< |
if (Atype_i%is_dp .and. Atype_j%is_dp) then |
481 |
< |
call do_dipole_pair(i, j, atype_i, atype_j, rx_ij, ry_ij, rz_ij, r_ij, & |
482 |
< |
rt, rrf, pot, u_l, f, t) |
455 |
> |
if (FF_uses_Sticky .and. SimUsesSticky()) then |
456 |
|
|
457 |
< |
if (do_reaction_field) then |
458 |
< |
call accumulate_rf(i, j, r_ij, rt, rrf) |
457 |
> |
call getElementProperty(atypes, me_i, "is_Sticky", is_Sticky_i) |
458 |
> |
call getElementProperty(atypes, me_j, "is_Sticky", is_Sticky_j) |
459 |
> |
|
460 |
> |
if ( is_Sticky_i .and. is_Sticky_j ) then |
461 |
> |
call do_sticky_pair(i, j, d, r, rijsq, A, pot, f, t, & |
462 |
> |
do_pot, do_stress) |
463 |
|
endif |
487 |
– |
|
464 |
|
endif |
489 |
– |
|
490 |
– |
if (Atype_i%is_sticky .and. Atype_j%is_sticky) then |
491 |
– |
call getstickyforce(r,pot,dudr, Atype_i, Atype_j) |
492 |
– |
endif |
493 |
– |
|
494 |
– |
#endif |
495 |
– |
|
465 |
|
|
466 |
|
end subroutine do_pair |
498 |
– |
|
499 |
– |
|
500 |
– |
|
467 |
|
|
468 |
|
|
469 |
< |
|
470 |
< |
|
505 |
< |
|
506 |
< |
|
507 |
< |
|
508 |
< |
|
509 |
< |
|
510 |
< |
|
511 |
< |
|
512 |
< |
|
513 |
< |
|
514 |
< |
subroutine get_interatomic_vector(q_i,q_j,rx_ij,ry_ij,rz_ij,r_sq,r_ij) |
515 |
< |
!---------------- Arguments------------------------------- |
516 |
< |
!! index i |
517 |
< |
|
518 |
< |
!! Position array |
469 |
> |
subroutine get_interatomic_vector(q_i, q_j, d, r_sq) |
470 |
> |
|
471 |
|
real (kind = dp), dimension(3) :: q_i |
472 |
|
real (kind = dp), dimension(3) :: q_j |
521 |
– |
!! x component of vector between i and j |
522 |
– |
real ( kind = dp ), intent(out) :: rx_ij |
523 |
– |
!! y component of vector between i and j |
524 |
– |
real ( kind = dp ), intent(out) :: ry_ij |
525 |
– |
!! z component of vector between i and j |
526 |
– |
real ( kind = dp ), intent(out) :: rz_ij |
527 |
– |
!! magnitude of r squared |
473 |
|
real ( kind = dp ), intent(out) :: r_sq |
529 |
– |
!! magnitude of vector r between atoms i and j. |
530 |
– |
real ( kind = dp ), intent(out) :: r_ij |
531 |
– |
!! wrap into periodic box. |
532 |
– |
logical, intent(in) :: wrap |
533 |
– |
|
534 |
– |
!--------------- Local Variables--------------------------- |
535 |
– |
!! Distance between i and j |
474 |
|
real( kind = dp ) :: d(3) |
537 |
– |
!---------------- END DECLARATIONS------------------------- |
475 |
|
|
539 |
– |
|
540 |
– |
! Find distance between i and j |
476 |
|
d(1:3) = q_i(1:3) - q_j(1:3) |
477 |
< |
|
478 |
< |
! Wrap back into periodic box if necessary |
479 |
< |
if ( wrap ) then |
477 |
> |
|
478 |
> |
! Wrap back into periodic box if necessary |
479 |
> |
if ( isPBC() ) then |
480 |
|
d(1:3) = d(1:3) - thisSim%box(1:3) * sign(1.0_dp,thisSim%box(1:3)) * & |
481 |
|
int(abs(d(1:3)/thisSim%box(1:3) + 0.5_dp) |
482 |
< |
end if |
482 |
> |
endif |
483 |
|
|
549 |
– |
! Find Magnitude of the vector |
484 |
|
r_sq = dot_product(d,d) |
485 |
< |
r_ij = sqrt(r_sq) |
485 |
> |
|
486 |
> |
end subroutine get_interatomic_vector |
487 |
|
|
488 |
< |
! Set each component for force calculation |
489 |
< |
rx_ij = d(1) |
555 |
< |
ry_ij = d(2) |
556 |
< |
rz_ij = d(3) |
488 |
> |
subroutine check_initialization(error) |
489 |
> |
integer, intent(out) :: error |
490 |
|
|
491 |
+ |
error = 0 |
492 |
+ |
! Make sure we are properly initialized. |
493 |
+ |
if (.not. do_Forces_initialized) then |
494 |
+ |
write(default_error,*) "ERROR: do_Forces has not been initialized!" |
495 |
+ |
error = -1 |
496 |
+ |
return |
497 |
+ |
endif |
498 |
+ |
#ifdef IS_MPI |
499 |
+ |
if (.not. isMPISimSet()) then |
500 |
+ |
write(default_error,*) "ERROR: mpiSimulation has not been initialized!" |
501 |
+ |
error = -1 |
502 |
+ |
return |
503 |
+ |
endif |
504 |
+ |
#endif |
505 |
|
|
506 |
< |
end subroutine get_interatomic_vector |
506 |
> |
return |
507 |
> |
end subroutine check_initialization |
508 |
|
|
509 |
< |
subroutine zero_module_variables() |
509 |
> |
|
510 |
> |
subroutine zero_work_arrays() |
511 |
> |
|
512 |
> |
#ifdef IS_MPI |
513 |
|
|
514 |
< |
#ifndef IS_MPI |
515 |
< |
|
565 |
< |
pe = 0.0E0_DP |
566 |
< |
tauTemp = 0.0_dp |
567 |
< |
fTemp = 0.0_dp |
568 |
< |
tTemp = 0.0_dp |
569 |
< |
#else |
570 |
< |
qRow = 0.0_dp |
571 |
< |
qCol = 0.0_dp |
514 |
> |
q_Row = 0.0_dp |
515 |
> |
q_Col = 0.0_dp |
516 |
|
|
517 |
< |
muRow = 0.0_dp |
518 |
< |
muCol = 0.0_dp |
517 |
> |
u_l_Row = 0.0_dp |
518 |
> |
u_l_Col = 0.0_dp |
519 |
|
|
520 |
< |
u_lRow = 0.0_dp |
521 |
< |
u_lCol = 0.0_dp |
520 |
> |
A_Row = 0.0_dp |
521 |
> |
A_Col = 0.0_dp |
522 |
|
|
523 |
< |
ARow = 0.0_dp |
524 |
< |
ACol = 0.0_dp |
525 |
< |
|
526 |
< |
fRow = 0.0_dp |
527 |
< |
fCol = 0.0_dp |
528 |
< |
|
529 |
< |
|
586 |
< |
tRow = 0.0_dp |
587 |
< |
tCol = 0.0_dp |
523 |
> |
f_Row = 0.0_dp |
524 |
> |
f_Col = 0.0_dp |
525 |
> |
f_Temp = 0.0_dp |
526 |
> |
|
527 |
> |
t_Row = 0.0_dp |
528 |
> |
t_Col = 0.0_dp |
529 |
> |
t_Temp = 0.0_dp |
530 |
|
|
531 |
< |
|
531 |
> |
pot_Row = 0.0_dp |
532 |
> |
pot_Col = 0.0_dp |
533 |
> |
pot_Temp = 0.0_dp |
534 |
|
|
591 |
– |
eRow = 0.0_dp |
592 |
– |
eCol = 0.0_dp |
593 |
– |
eTemp = 0.0_dp |
535 |
|
#endif |
536 |
|
|
537 |
< |
end subroutine zero_module_variables |
537 |
> |
tau_Temp = 0.0_dp |
538 |
> |
virial_Temp = 0.0_dp |
539 |
> |
|
540 |
> |
end subroutine zero_work_arrays |
541 |
> |
|
542 |
|
|
598 |
– |
|
543 |
|
!! Function to properly build neighbor lists in MPI using newtons 3rd law. |
544 |
|
!! We don't want 2 processors doing the same i j pair twice. |
545 |
|
!! Also checks to see if i and j are the same particle. |
604 |
|
|
605 |
|
end function checkExcludes |
606 |
|
|
607 |
< |
|
607 |
> |
function FF_UsesDirectionalAtoms() result(doesit) |
608 |
> |
logical :: doesit |
609 |
> |
doesit = FF_uses_dipoles .or. FF_uses_sticky .or. & |
610 |
> |
FF_uses_GB .or. FF_uses_RF |
611 |
> |
end function FF_UsesDirectionalAtoms |
612 |
> |
|
613 |
> |
function FF_RequiresPrepairCalc() result(doesit) |
614 |
> |
logical :: doesit |
615 |
> |
doesit = FF_uses_EAM |
616 |
> |
end function FF_RequiresPrepairCalc |
617 |
> |
|
618 |
> |
function FF_RequiresPostpairCalc() result(doesit) |
619 |
> |
logical :: doesit |
620 |
> |
doesit = FF_uses_RF |
621 |
> |
end function FF_RequiresPostpairCalc |
622 |
> |
|
623 |
|
end module do_Forces |