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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 1.14 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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!! @version $Id: do_Forces.F90,v 1.16 2003-03-12 23:15:46 gezelter Exp $, $Date: 2003-03-12 23:15:46 $, $Name: not supported by cvs2svn $, $Revision: 1.16 $ |
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module do_Forces |
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use simulation |
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use definitions |
14 |
– |
use forceGlobals |
14 |
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use atype_module |
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use neighborLists |
16 |
< |
use lj_FF |
17 |
< |
use sticky_FF |
16 |
> |
use lj |
17 |
> |
use sticky_pair |
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use dipole_dipole |
20 |
– |
use gb_FF |
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|
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#ifdef IS_MPI |
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use mpiSimulation |
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implicit none |
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PRIVATE |
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|
26 |
< |
public :: do_force_loop |
26 |
> |
logical, save :: do_forces_initialized = .false. |
27 |
> |
logical, save :: FF_uses_LJ |
28 |
> |
logical, save :: FF_uses_sticky |
29 |
> |
logical, save :: FF_uses_dipoles |
30 |
> |
logical, save :: FF_uses_RF |
31 |
> |
logical, save :: FF_uses_GB |
32 |
> |
logical, save :: FF_uses_EAM |
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|
30 |
– |
logical :: do_pot |
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logical :: do_stress |
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|
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public :: init_FF |
36 |
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public :: do_force_loop |
37 |
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|
38 |
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contains |
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|
40 |
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subroutine init_FF(thisStat) |
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|
42 |
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integer, intent(out) :: my_status |
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integer :: thisStat = 0 |
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+ |
|
45 |
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! be a smarter subroutine. |
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|
47 |
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|
48 |
+ |
call init_lj_FF(my_status) |
49 |
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if (my_status /= 0) then |
50 |
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thisStat = -1 |
51 |
+ |
return |
52 |
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end if |
53 |
+ |
|
54 |
+ |
call check_sticky_FF(my_status) |
55 |
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if (my_status /= 0) then |
56 |
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thisStat = -1 |
57 |
+ |
return |
58 |
+ |
end if |
59 |
+ |
|
60 |
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do_forces_initialized = .true. |
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|
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end subroutine init_FF |
63 |
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|
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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, & |
69 |
< |
FFerror) |
69 |
> |
error) |
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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) :: 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 |
85 |
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|
84 |
> |
logical :: do_pot |
85 |
> |
logical :: do_stress |
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#ifdef IS_MPI |
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real( kind = DP ) :: pot_local |
88 |
+ |
integer :: nrow |
89 |
+ |
integer :: ncol |
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#endif |
91 |
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|
91 |
> |
integer :: nlocal |
92 |
> |
integer :: natoms |
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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 |
97 |
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|
98 |
< |
#ifdef IS_MPI |
99 |
< |
integer :: nlocal |
100 |
< |
#endif |
67 |
< |
integer :: nrow |
68 |
< |
integer :: ncol |
69 |
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integer :: natoms |
97 |
> |
real(kind=dp),dimension(3) :: d |
98 |
> |
real(kind=dp) :: rfpot, mu_i, virial |
99 |
> |
integer :: me_i |
100 |
> |
logical :: is_dp_i |
101 |
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integer :: neighborListSize |
102 |
< |
integer :: listerror |
72 |
< |
FFerror = 0 |
102 |
> |
integer :: listerror, error |
103 |
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|
104 |
< |
do_pot = do_pot_c |
75 |
< |
do_stress = do_stress_c |
104 |
> |
!! initialize local variables |
105 |
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|
77 |
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! Make sure we are properly initialized. |
78 |
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if (.not. isFFInit) then |
79 |
– |
write(default_error,*) "ERROR: lj_FF has not been properly initialized" |
80 |
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FFerror = -1 |
81 |
– |
return |
82 |
– |
endif |
106 |
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#ifdef IS_MPI |
107 |
< |
if (.not. isMPISimSet()) then |
108 |
< |
write(default_error,*) "ERROR: mpiSimulation has not been properly initialized" |
109 |
< |
FFerror = -1 |
110 |
< |
return |
111 |
< |
endif |
107 |
> |
nlocal = getNlocal() |
108 |
> |
nrow = getNrow(plan_row) |
109 |
> |
ncol = getNcol(plan_col) |
110 |
> |
#else |
111 |
> |
nlocal = getNlocal() |
112 |
> |
natoms = nlocal |
113 |
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#endif |
114 |
< |
|
91 |
< |
!! initialize local variables |
92 |
< |
natoms = getNlocal() |
114 |
> |
|
115 |
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call getRcut(rcut,rcut2=rcutsq) |
116 |
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call getRlist(rlist,rlistsq) |
117 |
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|
118 |
< |
!! See if we need to update neighbor lists |
119 |
< |
call checkNeighborList(natoms, q, rcut, rlist, update_nlist) |
98 |
< |
|
99 |
< |
!--------------WARNING........................... |
100 |
< |
! Zero variables, NOTE:::: Forces are zeroed in C |
101 |
< |
! Zeroing them here could delete previously computed |
102 |
< |
! Forces. |
103 |
< |
!------------------------------------------------ |
104 |
< |
call zero_module_variables() |
118 |
> |
call check_initialization() |
119 |
> |
call zero_work_arrays() |
120 |
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|
121 |
< |
! communicate MPI positions |
121 |
> |
do_pot = do_pot_c |
122 |
> |
do_stress = do_stress_c |
123 |
> |
|
124 |
> |
! Gather all information needed by all force loops: |
125 |
> |
|
126 |
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#ifdef IS_MPI |
127 |
+ |
|
128 |
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call gather(q,q_Row,plan_row3d) |
129 |
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call gather(q,q_Col,plan_col3d) |
130 |
+ |
|
131 |
+ |
if (FF_UsesDirectionalAtoms() .and. SimUsesDirectionalAtoms()) then |
132 |
+ |
call gather(u_l,u_l_Row,plan_row3d) |
133 |
+ |
call gather(u_l,u_l_Col,plan_col3d) |
134 |
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|
135 |
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call gather(A,A_Row,plan_row_rotation) |
136 |
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call gather(A,A_Col,plan_col_rotation) |
137 |
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endif |
138 |
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|
111 |
– |
call gather(u_l,u_l_Row,plan_row3d) |
112 |
– |
call gather(u_l,u_l_Col,plan_col3d) |
113 |
– |
|
114 |
– |
call gather(A,A_Row,plan_row_rotation) |
115 |
– |
call gather(A,A_Col,plan_col_rotation) |
139 |
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#endif |
140 |
< |
|
141 |
< |
|
140 |
> |
|
141 |
> |
if (FF_RequiresPrepairCalc() .and. SimRequiresPrepairCalc()) then |
142 |
> |
!! See if we need to update neighbor lists |
143 |
> |
call checkNeighborList(nlocal, q, rcut, rlist, update_nlist) |
144 |
> |
!! if_mpi_gather_stuff_for_prepair |
145 |
> |
!! do_prepair_loop_if_needed |
146 |
> |
!! if_mpi_scatter_stuff_from_prepair |
147 |
> |
!! if_mpi_gather_stuff_from_prepair_to_main_loop |
148 |
> |
else |
149 |
> |
!! See if we need to update neighbor lists |
150 |
> |
call checkNeighborList(nlocal, q, rcut, rlist, update_nlist) |
151 |
> |
endif |
152 |
> |
|
153 |
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#ifdef IS_MPI |
154 |
|
|
155 |
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if (update_nlist) then |
156 |
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|
157 |
< |
! save current configuration, contruct neighbor list, |
158 |
< |
! and calculate forces |
157 |
> |
!! save current configuration, construct neighbor list, |
158 |
> |
!! and calculate forces |
159 |
|
call save_neighborList(q) |
160 |
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|
161 |
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neighborListSize = getNeighborListSize() |
162 |
< |
nlist = 0 |
162 |
> |
nlist = 0 |
163 |
|
|
130 |
– |
nrow = getNrow(plan_row) |
131 |
– |
ncol = getNcol(plan_col) |
132 |
– |
nlocal = getNlocal() |
133 |
– |
|
164 |
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do i = 1, nrow |
165 |
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point(i) = nlist + 1 |
166 |
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|
167 |
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inner: do j = 1, ncol |
168 |
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|
169 |
< |
if (check_exclude(i,j)) cycle inner: |
170 |
< |
|
169 |
> |
if (checkExcludes(i,j)) cycle inner: |
170 |
> |
|
171 |
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call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq) |
172 |
< |
|
172 |
> |
|
173 |
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if (rijsq < rlistsq) then |
174 |
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|
175 |
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nlist = nlist + 1 |
177 |
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if (nlist > neighborListSize) then |
178 |
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call expandNeighborList(nlocal, listerror) |
179 |
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if (listerror /= 0) then |
180 |
< |
FFerror = -1 |
180 |
> |
error = -1 |
181 |
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write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
182 |
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return |
183 |
|
end if |
186 |
|
list(nlist) = j |
187 |
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|
188 |
|
if (rijsq < rcutsq) then |
189 |
< |
call do_pair(i, j, rijsq, d) |
189 |
> |
call do_pair(i, j, rijsq, d, do_pot, do_stress) |
190 |
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endif |
191 |
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endif |
192 |
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enddo inner |
194 |
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|
195 |
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point(nrow + 1) = nlist + 1 |
196 |
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|
197 |
< |
else !! (update) |
197 |
> |
else !! (of update_check) |
198 |
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|
199 |
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! use the list to find the neighbors |
200 |
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do i = 1, nrow |
207 |
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j = list(jnab) |
208 |
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|
209 |
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call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq) |
210 |
< |
call do_pair(i, j, rijsq, d) |
210 |
> |
call do_pair(i, j, rijsq, d, do_pot, do_stress) |
211 |
|
|
212 |
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enddo |
213 |
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endif |
214 |
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enddo |
215 |
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endif |
216 |
< |
|
216 |
> |
|
217 |
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#else |
218 |
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|
219 |
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if (update_nlist) then |
224 |
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|
225 |
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neighborListSize = getNeighborListSize() |
226 |
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nlist = 0 |
227 |
< |
|
227 |
> |
|
228 |
|
do i = 1, natoms-1 |
229 |
|
point(i) = nlist + 1 |
230 |
< |
|
230 |
> |
|
231 |
|
inner: do j = i+1, natoms |
232 |
< |
|
233 |
< |
if (check_exclude(i,j)) cycle inner: |
234 |
< |
|
232 |
> |
|
233 |
> |
if (checkExcludes(i,j)) cycle inner: |
234 |
> |
|
235 |
|
call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) |
236 |
|
|
237 |
|
if (rijsq < rlistsq) then |
241 |
|
if (nlist > neighborListSize) then |
242 |
|
call expandList(natoms, listerror) |
243 |
|
if (listerror /= 0) then |
244 |
< |
FFerror = -1 |
244 |
> |
error = -1 |
245 |
|
write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
246 |
|
return |
247 |
|
end if |
248 |
|
endif |
249 |
|
|
250 |
|
list(nlist) = j |
251 |
< |
|
251 |
> |
|
252 |
|
if (rijsq < rcutsq) then |
253 |
< |
call do_pair(i, j, rijsq, d) |
253 |
> |
call do_pair(i, j, rijsq, d, do_pot, do_stress) |
254 |
|
endif |
255 |
|
endif |
256 |
|
enddo inner |
261 |
|
else !! (update) |
262 |
|
|
263 |
|
! use the list to find the neighbors |
264 |
< |
do i = 1, nrow |
264 |
> |
do i = 1, natoms-1 |
265 |
|
JBEG = POINT(i) |
266 |
|
JEND = POINT(i+1) - 1 |
267 |
|
! check thiat molecule i has neighbors |
271 |
|
j = list(jnab) |
272 |
|
|
273 |
|
call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) |
274 |
< |
call do_pair(i, j, rijsq, d) |
274 |
> |
call do_pair(i, j, rijsq, d, do_pot, do_stress) |
275 |
|
|
276 |
|
enddo |
277 |
|
endif |
280 |
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|
281 |
|
#endif |
282 |
|
|
283 |
+ |
! phew, done with main loop. |
284 |
|
|
285 |
|
#ifdef IS_MPI |
255 |
– |
!! distribute all reaction field stuff (or anything for post-pair): |
256 |
– |
call scatter(rflRow,rflTemp1,plan_row3d) |
257 |
– |
call scatter(rflCol,rflTemp2,plan_col3d) |
258 |
– |
do i = 1,nlocal |
259 |
– |
rflTemp(1:3,i) = rflTemp1(1:3,i) + rflTemp2(1:3,i) |
260 |
– |
end do |
261 |
– |
#endif |
262 |
– |
|
263 |
– |
! This is the post-pair loop: |
264 |
– |
#ifdef IS_MPI |
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 |
– |
|
273 |
– |
#else |
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 |
– |
|
282 |
– |
#endif |
283 |
– |
|
284 |
– |
|
285 |
– |
#ifdef IS_MPI |
286 |
|
!!distribute forces |
287 |
< |
|
287 |
> |
|
288 |
|
call scatter(f_Row,f,plan_row3d) |
289 |
|
call scatter(f_Col,f_temp,plan_col3d) |
290 |
|
do i = 1,nlocal |
291 |
|
f(1:3,i) = f(1:3,i) + f_temp(1:3,i) |
292 |
|
end do |
293 |
< |
|
294 |
< |
if (doTorque()) then |
293 |
> |
|
294 |
> |
if (FF_UsesDirectionalAtoms() .and. SimUsesDirectionalAtoms()) then |
295 |
|
call scatter(t_Row,t,plan_row3d) |
296 |
|
call scatter(t_Col,t_temp,plan_col3d) |
297 |
< |
|
297 |
> |
|
298 |
|
do i = 1,nlocal |
299 |
|
t(1:3,i) = t(1:3,i) + t_temp(1:3,i) |
300 |
|
end do |
317 |
|
pot_local = pot_local + pot_Temp(i) |
318 |
|
enddo |
319 |
|
|
320 |
+ |
endif |
321 |
+ |
#endif |
322 |
+ |
|
323 |
+ |
if (FF_RequiresPostpairCalc() .and. SimRequiresPostpairCalc()) then |
324 |
+ |
|
325 |
+ |
if (FF_uses_RF .and. SimUsesRF()) then |
326 |
+ |
|
327 |
+ |
#ifdef IS_MPI |
328 |
+ |
call scatter(rf_Row,rf,plan_row3d) |
329 |
+ |
call scatter(rf_Col,rf_Temp,plan_col3d) |
330 |
+ |
do i = 1,nlocal |
331 |
+ |
rf(1:3,i) = rf(1:3,i) + rf_Temp(1:3,i) |
332 |
+ |
end do |
333 |
+ |
#endif |
334 |
+ |
|
335 |
+ |
do i = 1, getNlocal() |
336 |
+ |
|
337 |
+ |
rfpot = 0.0_DP |
338 |
+ |
#ifdef IS_MPI |
339 |
+ |
me_i = atid_row(i) |
340 |
+ |
#else |
341 |
+ |
me_i = atid(i) |
342 |
+ |
#endif |
343 |
+ |
call getElementProperty(atypes, me_i, "is_DP", is_DP_i) |
344 |
+ |
if ( is_DP_i ) then |
345 |
+ |
call getElementProperty(atypes, me_i, "dipole_moment", mu_i) |
346 |
+ |
!! The reaction field needs to include a self contribution |
347 |
+ |
!! to the field: |
348 |
+ |
call accumulate_self_rf(i, mu_i, u_l) |
349 |
+ |
!! Get the reaction field contribution to the |
350 |
+ |
!! potential and torques: |
351 |
+ |
call reaction_field_final(i, mu_i, u_l, rfpot, t, do_pot) |
352 |
+ |
#ifdef IS_MPI |
353 |
+ |
pot_local = pot_local + rfpot |
354 |
+ |
#else |
355 |
+ |
pot = pot + rfpot |
356 |
+ |
#endif |
357 |
+ |
endif |
358 |
+ |
enddo |
359 |
+ |
endif |
360 |
+ |
endif |
361 |
+ |
|
362 |
+ |
|
363 |
+ |
#ifdef IS_MPI |
364 |
+ |
|
365 |
+ |
if (do_pot) then |
366 |
|
pot = pot_local |
367 |
+ |
!! we assume the c code will do the allreduce to get the total potential |
368 |
+ |
!! we could do it right here if we needed to... |
369 |
|
endif |
370 |
|
|
371 |
< |
if (doStress()) then |
372 |
< |
mpi_allreduce(tau, tau_Temp,9,mpi_double_precision,mpi_sum, & |
371 |
> |
if (do_stress) then |
372 |
> |
call mpi_allreduce(tau, tau_Temp,9,mpi_double_precision,mpi_sum, & |
373 |
|
mpi_comm_world,mpi_err) |
374 |
< |
mpi_allreduce(virial, virial_Temp,1,mpi_double_precision,mpi_sum, & |
374 |
> |
call mpi_allreduce(virial, virial_Temp,1,mpi_double_precision,mpi_sum, & |
375 |
|
mpi_comm_world,mpi_err) |
376 |
|
endif |
377 |
|
|
378 |
< |
#endif |
378 |
> |
#else |
379 |
|
|
380 |
< |
if (doStress()) then |
380 |
> |
if (do_stress) then |
381 |
|
tau = tau_Temp |
382 |
|
virial = virial_Temp |
383 |
|
endif |
384 |
|
|
385 |
+ |
#endif |
386 |
+ |
|
387 |
|
end subroutine do_force_loop |
388 |
|
|
389 |
|
|
395 |
|
|
396 |
|
end subroutine do_preForce |
397 |
|
|
398 |
< |
!! Calculate any post force loop components, i.e. reaction field, etc. |
398 |
> |
!! Calculate any post force loop components, i.e. reaction field, etc. |
399 |
|
subroutine do_postForce() |
400 |
|
|
401 |
|
|
402 |
|
|
403 |
|
end subroutine do_postForce |
404 |
|
|
405 |
< |
subroutine do_pair(i, j, rijsq, d) |
405 |
> |
subroutine do_pair(i, j, rijsq, d, do_pot, do_stress) |
406 |
|
|
407 |
+ |
real( kind = dp ) :: pot |
408 |
+ |
real( kind = dp ), dimension(3,getNlocal()) :: u_l |
409 |
+ |
real (kind=dp), dimension(9,getNlocal()) :: A |
410 |
+ |
real (kind=dp), dimension(3,getNlocal()) :: f |
411 |
+ |
real (kind=dp), dimension(3,getNlocal()) :: t |
412 |
+ |
|
413 |
+ |
logical, intent(inout) :: do_pot, do_stress |
414 |
|
integer, intent(in) :: i, j |
415 |
|
real ( kind = dp ), intent(in) :: rijsq |
416 |
|
real ( kind = dp ) :: r |
417 |
|
real ( kind = dp ), intent(inout) :: d(3) |
361 |
– |
|
362 |
– |
r = sqrt(rijsq) |
363 |
– |
|
418 |
|
logical :: is_LJ_i, is_LJ_j |
419 |
|
logical :: is_DP_i, is_DP_j |
420 |
|
logical :: is_Sticky_i, is_Sticky_j |
421 |
|
integer :: me_i, me_j |
422 |
|
|
423 |
+ |
r = sqrt(rijsq) |
424 |
+ |
|
425 |
|
#ifdef IS_MPI |
426 |
|
|
427 |
|
me_i = atid_row(i) |
434 |
|
|
435 |
|
#endif |
436 |
|
|
381 |
– |
call getElementProperty(atypes, me_i, "is_LJ", is_LJ_i) |
382 |
– |
call getElementProperty(atypes, me_j, "is_LJ", is_LJ_j) |
437 |
|
|
438 |
< |
if ( is_LJ_i .and. is_LJ_j ) & |
439 |
< |
call do_lj_pair(i, j, d, r, rijsq, pot, f, do_pot, do_stress) |
438 |
> |
if (FF_uses_LJ .and. SimUsesLJ()) then |
439 |
> |
call getElementProperty(atypes, me_i, "is_LJ", is_LJ_i) |
440 |
> |
call getElementProperty(atypes, me_j, "is_LJ", is_LJ_j) |
441 |
> |
|
442 |
> |
if ( is_LJ_i .and. is_LJ_j ) & |
443 |
> |
call do_lj_pair(i, j, d, r, rijsq, pot, f, do_pot, do_stress) |
444 |
> |
endif |
445 |
> |
|
446 |
|
|
447 |
< |
call getElementProperty(atypes, me_i, "is_DP", is_DP_i) |
448 |
< |
call getElementProperty(atypes, me_j, "is_DP", is_DP_j) |
449 |
< |
|
450 |
< |
if ( is_DP_i .and. is_DP_j ) then |
451 |
< |
|
452 |
< |
call do_dipole_pair(i, j, d, r, pot, u_l, f, t, do_pot, do_stress) |
453 |
< |
|
454 |
< |
if (do_reaction_field) then |
455 |
< |
call accumulate_rf(i, j, r) |
447 |
> |
if (FF_uses_dipoles .and. SimUsesDipoles()) then |
448 |
> |
call getElementProperty(atypes, me_i, "is_DP", is_DP_i) |
449 |
> |
call getElementProperty(atypes, me_j, "is_DP", is_DP_j) |
450 |
> |
|
451 |
> |
if ( is_DP_i .and. is_DP_j ) then |
452 |
> |
|
453 |
> |
call do_dipole_pair(i, j, d, r, pot, u_l, f, t, do_pot, do_stress) |
454 |
> |
|
455 |
> |
if (FF_uses_RF .and. SimUsesRF()) then |
456 |
> |
|
457 |
> |
call accumulate_rf(i, j, r, u_l) |
458 |
> |
call rf_correct_forces(i, j, d, r, u_l, f, do_stress) |
459 |
> |
|
460 |
> |
endif |
461 |
> |
|
462 |
|
endif |
397 |
– |
|
463 |
|
endif |
464 |
|
|
465 |
< |
call getElementProperty(atypes, me_i, "is_Sticky", is_Sticky_i) |
401 |
< |
call getElementProperty(atypes, me_j, "is_Sticky", is_Sticky_j) |
465 |
> |
if (FF_uses_Sticky .and. SimUsesSticky()) then |
466 |
|
|
467 |
< |
if ( is_Sticky_i .and. is_Sticky_j ) then |
468 |
< |
call do_sticky_pair(i, j, d, r, rijsq, A, pot, f, t, do_pot, do_stress) |
467 |
> |
call getElementProperty(atypes, me_i, "is_Sticky", is_Sticky_i) |
468 |
> |
call getElementProperty(atypes, me_j, "is_Sticky", is_Sticky_j) |
469 |
> |
|
470 |
> |
if ( is_Sticky_i .and. is_Sticky_j ) then |
471 |
> |
call do_sticky_pair(i, j, d, r, rijsq, A, pot, f, t, & |
472 |
> |
do_pot, do_stress) |
473 |
> |
endif |
474 |
|
endif |
406 |
– |
|
475 |
|
|
476 |
|
end subroutine do_pair |
477 |
|
|
486 |
|
d(1:3) = q_i(1:3) - q_j(1:3) |
487 |
|
|
488 |
|
! Wrap back into periodic box if necessary |
489 |
< |
if ( isPBC() ) then |
490 |
< |
d(1:3) = d(1:3) - thisSim%box(1:3) * sign(1.0_dp,thisSim%box(1:3)) * & |
491 |
< |
int(abs(d(1:3)/thisSim%box(1:3) + 0.5_dp) |
489 |
> |
if ( SimUsesPBC() ) then |
490 |
> |
d(1:3) = d(1:3) - box(1:3) * sign(1.0_dp,box(1:3)) * & |
491 |
> |
int(abs(d(1:3)/box(1:3) + 0.5_dp)) |
492 |
|
endif |
493 |
|
|
494 |
|
r_sq = dot_product(d,d) |
495 |
|
|
496 |
|
end subroutine get_interatomic_vector |
497 |
+ |
|
498 |
+ |
subroutine check_initialization(error) |
499 |
+ |
integer, intent(out) :: error |
500 |
+ |
|
501 |
+ |
error = 0 |
502 |
+ |
! Make sure we are properly initialized. |
503 |
+ |
if (.not. do_Forces_initialized) then |
504 |
+ |
write(default_error,*) "ERROR: do_Forces has not been initialized!" |
505 |
+ |
error = -1 |
506 |
+ |
return |
507 |
+ |
endif |
508 |
+ |
#ifdef IS_MPI |
509 |
+ |
if (.not. isMPISimSet()) then |
510 |
+ |
write(default_error,*) "ERROR: mpiSimulation has not been initialized!" |
511 |
+ |
error = -1 |
512 |
+ |
return |
513 |
+ |
endif |
514 |
+ |
#endif |
515 |
+ |
|
516 |
+ |
return |
517 |
+ |
end subroutine check_initialization |
518 |
+ |
|
519 |
|
|
520 |
|
subroutine zero_work_arrays() |
521 |
|
|
550 |
|
end subroutine zero_work_arrays |
551 |
|
|
552 |
|
|
553 |
< |
!! Function to properly build neighbor lists in MPI using newtons 3rd law. |
554 |
< |
!! We don't want 2 processors doing the same i j pair twice. |
555 |
< |
!! Also checks to see if i and j are the same particle. |
553 |
> |
!! Function to properly build neighbor lists in MPI using newtons 3rd law. |
554 |
> |
!! We don't want 2 processors doing the same i j pair twice. |
555 |
> |
!! Also checks to see if i and j are the same particle. |
556 |
> |
|
557 |
|
function checkExcludes(atom1,atom2) result(do_cycle) |
558 |
< |
!--------------- Arguments-------------------------- |
559 |
< |
! Index i |
558 |
> |
!--------------- Arguments-------------------------- |
559 |
> |
! Index i |
560 |
|
integer,intent(in) :: atom1 |
561 |
< |
! Index j |
561 |
> |
! Index j |
562 |
|
integer,intent(in), optional :: atom2 |
563 |
< |
! Result do_cycle |
563 |
> |
! Result do_cycle |
564 |
|
logical :: do_cycle |
565 |
< |
!--------------- Local variables-------------------- |
565 |
> |
!--------------- Local variables-------------------- |
566 |
|
integer :: tag_i |
567 |
|
integer :: tag_j |
568 |
< |
integer :: i |
569 |
< |
!--------------- END DECLARATIONS------------------ |
568 |
> |
integer :: i, j |
569 |
> |
!--------------- END DECLARATIONS------------------ |
570 |
|
do_cycle = .false. |
571 |
< |
|
571 |
> |
|
572 |
|
#ifdef IS_MPI |
573 |
|
tag_i = tagRow(atom1) |
574 |
|
#else |
575 |
|
tag_i = tag(atom1) |
576 |
|
#endif |
577 |
< |
|
578 |
< |
!! Check global excludes first |
577 |
> |
|
578 |
> |
!! Check global excludes first |
579 |
|
if (.not. present(atom2)) then |
580 |
< |
do i = 1,nGlobalExcludes |
580 |
> |
do i = 1, nExcludes_global |
581 |
|
if (excludeGlobal(i) == tag_i) then |
582 |
|
do_cycle = .true. |
583 |
|
return |
586 |
|
return !! return after checking globals |
587 |
|
end if |
588 |
|
|
589 |
< |
!! we return if j not present here. |
590 |
< |
tag_j = tagColumn(j) |
591 |
< |
|
501 |
< |
|
502 |
< |
|
589 |
> |
!! we return if atom2 not present here. |
590 |
> |
tag_j = tagColumn(atom2) |
591 |
> |
|
592 |
|
if (tag_i == tag_j) then |
593 |
|
do_cycle = .true. |
594 |
|
return |
595 |
|
end if |
596 |
< |
|
596 |
> |
|
597 |
|
if (tag_i < tag_j) then |
598 |
|
if (mod(tag_i + tag_j,2) == 0) do_cycle = .true. |
599 |
|
return |
600 |
|
else |
601 |
|
if (mod(tag_i + tag_j,2) == 1) do_cycle = .true. |
602 |
|
endif |
603 |
< |
|
604 |
< |
|
605 |
< |
|
517 |
< |
do i = 1, nLocalExcludes |
518 |
< |
if (tag_i = excludes(1,i) .and. excludes(2,i) < 0) then |
603 |
> |
|
604 |
> |
do i = 1, nExcludes_local |
605 |
> |
if ((tag_i == excludesLocal(1,i)) .and. (excludesLocal(2,i) < 0)) then |
606 |
|
do_cycle = .true. |
607 |
|
return |
608 |
|
end if |
609 |
|
end do |
610 |
< |
|
611 |
< |
|
610 |
> |
|
611 |
> |
|
612 |
|
end function checkExcludes |
613 |
|
|
614 |
< |
|
614 |
> |
function FF_UsesDirectionalAtoms() result(doesit) |
615 |
> |
logical :: doesit |
616 |
> |
doesit = FF_uses_dipoles .or. FF_uses_sticky .or. & |
617 |
> |
FF_uses_GB .or. FF_uses_RF |
618 |
> |
end function FF_UsesDirectionalAtoms |
619 |
> |
|
620 |
> |
function FF_RequiresPrepairCalc() result(doesit) |
621 |
> |
logical :: doesit |
622 |
> |
doesit = FF_uses_EAM |
623 |
> |
end function FF_RequiresPrepairCalc |
624 |
> |
|
625 |
> |
function FF_RequiresPostpairCalc() result(doesit) |
626 |
> |
logical :: doesit |
627 |
> |
doesit = FF_uses_RF |
628 |
> |
end function FF_RequiresPostpairCalc |
629 |
> |
|
630 |
|
end module do_Forces |