1 |
!! |
2 |
!! Copyright (c) 2005 The University of Notre Dame. All Rights Reserved. |
3 |
!! |
4 |
!! The University of Notre Dame grants you ("Licensee") a |
5 |
!! non-exclusive, royalty free, license to use, modify and |
6 |
!! redistribute this software in source and binary code form, provided |
7 |
!! that the following conditions are met: |
8 |
!! |
9 |
!! 1. Acknowledgement of the program authors must be made in any |
10 |
!! publication of scientific results based in part on use of the |
11 |
!! program. An acceptable form of acknowledgement is citation of |
12 |
!! the article in which the program was described (Matthew |
13 |
!! A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher |
14 |
!! J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented |
15 |
!! Parallel Simulation Engine for Molecular Dynamics," |
16 |
!! J. Comput. Chem. 26, pp. 252-271 (2005)) |
17 |
!! |
18 |
!! 2. Redistributions of source code must retain the above copyright |
19 |
!! notice, this list of conditions and the following disclaimer. |
20 |
!! |
21 |
!! 3. Redistributions in binary form must reproduce the above copyright |
22 |
!! notice, this list of conditions and the following disclaimer in the |
23 |
!! documentation and/or other materials provided with the |
24 |
!! distribution. |
25 |
!! |
26 |
!! This software is provided "AS IS," without a warranty of any |
27 |
!! kind. All express or implied conditions, representations and |
28 |
!! warranties, including any implied warranty of merchantability, |
29 |
!! fitness for a particular purpose or non-infringement, are hereby |
30 |
!! excluded. The University of Notre Dame and its licensors shall not |
31 |
!! be liable for any damages suffered by licensee as a result of |
32 |
!! using, modifying or distributing the software or its |
33 |
!! derivatives. In no event will the University of Notre Dame or its |
34 |
!! licensors be liable for any lost revenue, profit or data, or for |
35 |
!! direct, indirect, special, consequential, incidental or punitive |
36 |
!! damages, however caused and regardless of the theory of liability, |
37 |
!! arising out of the use of or inability to use software, even if the |
38 |
!! University of Notre Dame has been advised of the possibility of |
39 |
!! such damages. |
40 |
!! |
41 |
|
42 |
|
43 |
! Fortran interface to C entry plug. |
44 |
|
45 |
module force_globals |
46 |
use definitions |
47 |
#ifdef IS_MPI |
48 |
use mpiSimulation |
49 |
#endif |
50 |
|
51 |
implicit none |
52 |
PRIVATE |
53 |
#define __FORTRAN90 |
54 |
#include "UseTheForce/DarkSide/fInteractionMap.h" |
55 |
|
56 |
logical, save :: force_globals_initialized = .false. |
57 |
|
58 |
#ifdef IS_MPI |
59 |
real( kind = dp ), allocatable, dimension(:,:), public :: q_Row |
60 |
real( kind = dp ), allocatable, dimension(:,:), public :: q_Col |
61 |
real( kind = dp ), allocatable, dimension(:,:), public :: q_group_Row |
62 |
real( kind = dp ), allocatable, dimension(:,:), public :: q_group_Col |
63 |
real( kind = dp ), allocatable, dimension(:,:), public :: eFrame_Row |
64 |
real( kind = dp ), allocatable, dimension(:,:), public :: eFrame_Col |
65 |
real( kind = dp ), allocatable, dimension(:,:), public :: A_Row |
66 |
real( kind = dp ), allocatable, dimension(:,:), public :: A_Col |
67 |
|
68 |
real( kind = dp ), allocatable, dimension(:,:), public :: pot_Row |
69 |
real( kind = dp ), allocatable, dimension(:,:), public :: pot_Col |
70 |
real( kind = dp ), allocatable, dimension(:,:), public :: pot_Temp |
71 |
real( kind = dp ), allocatable, dimension(:,:), public :: f_Row |
72 |
real( kind = dp ), allocatable, dimension(:,:), public :: f_Col |
73 |
real( kind = dp ), allocatable, dimension(:,:), public :: f_Temp |
74 |
real( kind = dp ), allocatable, dimension(:,:), public :: t_Row |
75 |
real( kind = dp ), allocatable, dimension(:,:), public :: t_Col |
76 |
real( kind = dp ), allocatable, dimension(:,:), public :: t_Temp |
77 |
real( kind = dp ), allocatable, dimension(:,:), public :: rf_Row |
78 |
real( kind = dp ), allocatable, dimension(:,:), public :: rf_Col |
79 |
real( kind = dp ), allocatable, dimension(:,:), public :: rf_Temp |
80 |
|
81 |
integer, allocatable, dimension(:), public :: atid_Row |
82 |
integer, allocatable, dimension(:), public :: atid_Col |
83 |
#endif |
84 |
|
85 |
integer, allocatable, dimension(:), public :: atid |
86 |
|
87 |
real( kind = dp ), allocatable, dimension(:,:), public :: rf |
88 |
real(kind = dp), dimension(9), public :: tau_Temp = 0.0_dp |
89 |
real(kind = dp), public :: virial_Temp = 0.0_dp |
90 |
|
91 |
public :: InitializeForceGlobals |
92 |
|
93 |
contains |
94 |
|
95 |
subroutine InitializeForceGlobals(nlocal, thisStat) |
96 |
integer, intent(out) :: thisStat |
97 |
integer :: nAtomsInRow, nAtomsInCol |
98 |
integer :: nGroupsInRow, nGroupsInCol |
99 |
integer :: nlocal |
100 |
integer :: ndim = 3 |
101 |
integer :: alloc_stat |
102 |
|
103 |
thisStat = 0 |
104 |
|
105 |
#ifdef IS_MPI |
106 |
nAtomsInRow = getNatomsInRow(plan_atom_row) |
107 |
nAtomsInCol = getNatomsInCol(plan_atom_col) |
108 |
nGroupsInRow = getNgroupsInRow(plan_group_row) |
109 |
nGroupsInCol = getNgroupsInCol(plan_group_col) |
110 |
|
111 |
#endif |
112 |
|
113 |
call FreeForceGlobals() |
114 |
|
115 |
#ifdef IS_MPI |
116 |
|
117 |
allocate(q_Row(ndim,nAtomsInRow),stat=alloc_stat) |
118 |
if (alloc_stat /= 0 ) then |
119 |
thisStat = -1 |
120 |
return |
121 |
endif |
122 |
|
123 |
allocate(q_Col(ndim,nAtomsInCol),stat=alloc_stat) |
124 |
if (alloc_stat /= 0 ) then |
125 |
thisStat = -1 |
126 |
return |
127 |
endif |
128 |
|
129 |
allocate(q_group_Row(ndim,nGroupsInRow),stat=alloc_stat) |
130 |
if (alloc_stat /= 0 ) then |
131 |
thisStat = -1 |
132 |
return |
133 |
endif |
134 |
|
135 |
allocate(q_group_Col(ndim,nGroupsInCol),stat=alloc_stat) |
136 |
if (alloc_stat /= 0 ) then |
137 |
thisStat = -1 |
138 |
return |
139 |
endif |
140 |
|
141 |
allocate(eFrame_Row(9,nAtomsInRow),stat=alloc_stat) |
142 |
if (alloc_stat /= 0 ) then |
143 |
thisStat = -1 |
144 |
return |
145 |
endif |
146 |
|
147 |
allocate(eFrame_Col(9,nAtomsInCol),stat=alloc_stat) |
148 |
if (alloc_stat /= 0 ) then |
149 |
thisStat = -1 |
150 |
return |
151 |
endif |
152 |
|
153 |
allocate(A_row(9,nAtomsInRow),stat=alloc_stat) |
154 |
if (alloc_stat /= 0 ) then |
155 |
thisStat = -1 |
156 |
return |
157 |
endif |
158 |
|
159 |
allocate(A_Col(9,nAtomsInCol),stat=alloc_stat) |
160 |
if (alloc_stat /= 0 ) then |
161 |
thisStat = -1 |
162 |
return |
163 |
endif |
164 |
|
165 |
allocate(pot_row(POT_ARRAY_SIZE,nAtomsInRow),stat=alloc_stat) |
166 |
if (alloc_stat /= 0 ) then |
167 |
thisStat = -1 |
168 |
return |
169 |
endif |
170 |
|
171 |
allocate(pot_Col(POT_ARRAY_SIZE,nAtomsInCol),stat=alloc_stat) |
172 |
if (alloc_stat /= 0 ) then |
173 |
thisStat = -1 |
174 |
return |
175 |
endif |
176 |
|
177 |
allocate(pot_Temp(POT_ARRAY_SIZE,nlocal),stat=alloc_stat) |
178 |
if (alloc_stat /= 0 ) then |
179 |
thisStat = -1 |
180 |
return |
181 |
endif |
182 |
|
183 |
allocate(f_Row(ndim,nAtomsInRow),stat=alloc_stat) |
184 |
if (alloc_stat /= 0 ) then |
185 |
thisStat = -1 |
186 |
return |
187 |
endif |
188 |
|
189 |
allocate(f_Col(ndim,nAtomsInCol),stat=alloc_stat) |
190 |
if (alloc_stat /= 0 ) then |
191 |
thisStat = -1 |
192 |
return |
193 |
endif |
194 |
|
195 |
allocate(f_Temp(ndim,nlocal),stat=alloc_stat) |
196 |
if (alloc_stat /= 0 ) then |
197 |
thisStat = -1 |
198 |
return |
199 |
endif |
200 |
|
201 |
allocate(t_Row(ndim,nAtomsInRow),stat=alloc_stat) |
202 |
if (alloc_stat /= 0 ) then |
203 |
thisStat = -1 |
204 |
return |
205 |
endif |
206 |
|
207 |
allocate(t_Col(ndim,nAtomsInCol),stat=alloc_stat) |
208 |
if (alloc_stat /= 0 ) then |
209 |
thisStat = -1 |
210 |
return |
211 |
endif |
212 |
|
213 |
allocate(t_temp(ndim,nlocal),stat=alloc_stat) |
214 |
if (alloc_stat /= 0 ) then |
215 |
thisStat = -1 |
216 |
return |
217 |
endif |
218 |
|
219 |
allocate(atid(nlocal),stat=alloc_stat) |
220 |
if (alloc_stat /= 0 ) then |
221 |
thisStat = -1 |
222 |
return |
223 |
endif |
224 |
|
225 |
|
226 |
allocate(atid_Row(nAtomsInRow),stat=alloc_stat) |
227 |
if (alloc_stat /= 0 ) then |
228 |
thisStat = -1 |
229 |
return |
230 |
endif |
231 |
|
232 |
allocate(atid_Col(nAtomsInCol),stat=alloc_stat) |
233 |
if (alloc_stat /= 0 ) then |
234 |
thisStat = -1 |
235 |
return |
236 |
endif |
237 |
|
238 |
allocate(rf_Row(ndim,nAtomsInRow),stat=alloc_stat) |
239 |
if (alloc_stat /= 0 ) then |
240 |
thisStat = -1 |
241 |
return |
242 |
endif |
243 |
|
244 |
allocate(rf_Col(ndim,nAtomsInCol),stat=alloc_stat) |
245 |
if (alloc_stat /= 0 ) then |
246 |
thisStat = -1 |
247 |
return |
248 |
endif |
249 |
|
250 |
allocate(rf_Temp(ndim,nlocal),stat=alloc_stat) |
251 |
if (alloc_stat /= 0 ) then |
252 |
thisStat = -1 |
253 |
return |
254 |
endif |
255 |
|
256 |
#else |
257 |
|
258 |
allocate(atid(nlocal),stat=alloc_stat) |
259 |
if (alloc_stat /= 0 ) then |
260 |
thisStat = -1 |
261 |
return |
262 |
end if |
263 |
|
264 |
#endif |
265 |
|
266 |
allocate(rf(ndim,nlocal),stat=alloc_stat) |
267 |
if (alloc_stat /= 0 ) then |
268 |
thisStat = -1 |
269 |
return |
270 |
endif |
271 |
|
272 |
force_globals_initialized = .true. |
273 |
|
274 |
end subroutine InitializeForceGlobals |
275 |
|
276 |
subroutine FreeForceGlobals() |
277 |
|
278 |
!We free in the opposite order in which we allocate in. |
279 |
|
280 |
if (allocated(rf)) deallocate(rf) |
281 |
#ifdef IS_MPI |
282 |
if (allocated(rf_Temp)) deallocate(rf_Temp) |
283 |
if (allocated(rf_Col)) deallocate(rf_Col) |
284 |
if (allocated(rf_Row)) deallocate(rf_Row) |
285 |
if (allocated(atid_Col)) deallocate(atid_Col) |
286 |
if (allocated(atid_Row)) deallocate(atid_Row) |
287 |
if (allocated(atid)) deallocate(atid) |
288 |
if (allocated(t_Temp)) deallocate(t_Temp) |
289 |
if (allocated(t_Col)) deallocate(t_Col) |
290 |
if (allocated(t_Row)) deallocate(t_Row) |
291 |
if (allocated(f_Temp)) deallocate(f_Temp) |
292 |
if (allocated(f_Col)) deallocate(f_Col) |
293 |
if (allocated(f_Row)) deallocate(f_Row) |
294 |
if (allocated(pot_Temp)) deallocate(pot_Temp) |
295 |
if (allocated(pot_Col)) deallocate(pot_Col) |
296 |
if (allocated(pot_Row)) deallocate(pot_Row) |
297 |
if (allocated(A_Col)) deallocate(A_Col) |
298 |
if (allocated(A_Row)) deallocate(A_Row) |
299 |
if (allocated(eFrame_Col)) deallocate(eFrame_Col) |
300 |
if (allocated(eFrame_Row)) deallocate(eFrame_Row) |
301 |
if (allocated(q_group_Col)) deallocate(q_group_Col) |
302 |
if (allocated(q_group_Row)) deallocate(q_group_Row) |
303 |
if (allocated(q_Col)) deallocate(q_Col) |
304 |
if (allocated(q_Row)) deallocate(q_Row) |
305 |
#else |
306 |
if (allocated(atid)) deallocate(atid) |
307 |
#endif |
308 |
|
309 |
end subroutine FreeForceGlobals |
310 |
|
311 |
end module force_globals |