1 |
|
!! Fortran interface to C entry plug. |
2 |
|
|
3 |
|
module simulation |
4 |
< |
use definitions, ONLY :dp |
4 |
> |
use definitions |
5 |
> |
use neighborLists |
6 |
> |
use atype_module |
7 |
|
#ifdef IS_MPI |
8 |
|
use mpiSimulation |
9 |
|
#endif |
12 |
|
PRIVATE |
13 |
|
|
14 |
|
#define __FORTRAN90 |
15 |
< |
#include "../headers/fsimulation.h" |
15 |
> |
#include "fSimulation.h" |
16 |
|
|
17 |
|
type (simtype), public :: thisSim |
18 |
|
|
19 |
< |
logical :: setSim = .false. |
19 |
> |
logical, save :: simulation_setup_complete = .false. |
20 |
|
|
21 |
+ |
integer :: natoms |
22 |
+ |
integer, public, save :: nExcludes_Global = 0 |
23 |
+ |
integer, public, save :: nExcludes_Local = 0 |
24 |
|
|
25 |
+ |
real(kind=dp), save :: rcut2 = 0.0_DP |
26 |
+ |
real(kind=dp), save :: rcut6 = 0.0_DP |
27 |
+ |
real(kind=dp), save :: rlist2 = 0.0_DP |
28 |
+ |
real(kind=dp), public, dimension(3), save :: box |
29 |
|
|
30 |
+ |
#ifdef IS_MPI |
31 |
+ |
real( kind = dp ), allocatable, dimension(:,:), public :: q_Row |
32 |
+ |
real( kind = dp ), allocatable, dimension(:,:), public :: q_Col |
33 |
+ |
real( kind = dp ), allocatable, dimension(:,:), public :: u_l_Row |
34 |
+ |
real( kind = dp ), allocatable, dimension(:,:), public :: u_l_Col |
35 |
+ |
real( kind = dp ), allocatable, dimension(:,:), public :: A_Row |
36 |
+ |
real( kind = dp ), allocatable, dimension(:,:), public :: A_Col |
37 |
+ |
|
38 |
+ |
real( kind = dp ), allocatable, dimension(:), public :: pot_Row |
39 |
+ |
real( kind = dp ), allocatable, dimension(:), public :: pot_Col |
40 |
+ |
real( kind = dp ), allocatable, dimension(:), public :: pot_Temp |
41 |
+ |
real( kind = dp ), allocatable, dimension(:,:), public :: f_Row |
42 |
+ |
real( kind = dp ), allocatable, dimension(:,:), public :: f_Col |
43 |
+ |
real( kind = dp ), allocatable, dimension(:,:), public :: f_Temp |
44 |
+ |
real( kind = dp ), allocatable, dimension(:,:), public :: t_Row |
45 |
+ |
real( kind = dp ), allocatable, dimension(:,:), public :: t_Col |
46 |
+ |
real( kind = dp ), allocatable, dimension(:,:), public :: t_Temp |
47 |
+ |
real( kind = dp ), allocatable, dimension(:,:), public :: rf_Row |
48 |
+ |
real( kind = dp ), allocatable, dimension(:,:), public :: rf_Col |
49 |
+ |
real( kind = dp ), allocatable, dimension(:,:), public :: rf_Temp |
50 |
+ |
|
51 |
+ |
integer, allocatable, dimension(:), public :: atid_Row |
52 |
+ |
integer, allocatable, dimension(:), public :: atid_Col |
53 |
+ |
#else |
54 |
+ |
integer, allocatable, dimension(:), public :: atid |
55 |
+ |
#endif |
56 |
+ |
real( kind = dp ), allocatable, dimension(:,:), public :: rf |
57 |
+ |
integer, allocatable, dimension(:,:), public :: excludesLocal |
58 |
+ |
integer, allocatable, dimension(:), public :: excludesGlobal |
59 |
+ |
real(kind = dp), dimension(9), public :: tau_Temp = 0.0_dp |
60 |
+ |
real(kind = dp), public :: virial_Temp = 0.0_dp |
61 |
+ |
|
62 |
+ |
public :: SimulationSetup |
63 |
|
public :: getBox |
64 |
|
public :: getRcut |
65 |
|
public :: getRlist |
66 |
+ |
public :: getRrf |
67 |
+ |
public :: getRt |
68 |
+ |
public :: getDielect |
69 |
|
public :: getNlocal |
70 |
< |
public :: setSimulation |
71 |
< |
public :: isEnsemble |
72 |
< |
public :: isPBC |
73 |
< |
public :: getStringLen |
74 |
< |
public :: returnMixingRules |
70 |
> |
public :: SimUsesPBC |
71 |
> |
public :: SimUsesLJ |
72 |
> |
public :: SimUsesDipoles |
73 |
> |
public :: SimUsesSticky |
74 |
> |
public :: SimUsesRF |
75 |
> |
public :: SimUsesGB |
76 |
> |
public :: SimUsesEAM |
77 |
> |
public :: SimRequiresPrepairCalc |
78 |
> |
public :: SimRequiresPostpairCalc |
79 |
> |
public :: SimUsesDirectionalAtoms |
80 |
|
|
31 |
– |
! public :: setRcut |
81 |
|
interface getBox |
82 |
|
module procedure getBox_3d |
83 |
|
module procedure getBox_dim |
84 |
|
end interface |
85 |
+ |
|
86 |
+ |
contains |
87 |
+ |
|
88 |
+ |
subroutine SimulationSetup(setThisSim, nComponents, c_idents, & |
89 |
+ |
CnLocalExcludes, CexcludesLocal, CnGlobalExcludes, CexcludesGlobal, & |
90 |
+ |
status) |
91 |
+ |
type (simtype) :: setThisSim |
92 |
+ |
integer, intent(inout) :: nComponents |
93 |
+ |
integer, dimension(nComponents),intent(inout) :: c_idents |
94 |
|
|
95 |
+ |
integer :: CnLocalExcludes |
96 |
+ |
integer, dimension(2,CnLocalExcludes), intent(in) :: CexcludesLocal |
97 |
+ |
integer :: CnGlobalExcludes |
98 |
+ |
integer, dimension(CnGlobalExcludes), intent(in) :: CexcludesGlobal |
99 |
+ |
!! Result status, success = 0, status = -1 |
100 |
+ |
integer, intent(out) :: status |
101 |
+ |
integer :: i, me, thisStat, alloc_stat, myNode |
102 |
+ |
#ifdef IS_MPI |
103 |
+ |
integer, allocatable, dimension(:) :: c_idents_Row |
104 |
+ |
integer, allocatable, dimension(:) :: c_idents_Col |
105 |
+ |
integer :: nrow |
106 |
+ |
integer :: ncol |
107 |
+ |
#endif |
108 |
|
|
109 |
+ |
simulation_setup_complete = .false. |
110 |
+ |
status = 0 |
111 |
|
|
112 |
+ |
! copy C struct into fortran type |
113 |
+ |
thisSim = setThisSim |
114 |
+ |
natoms = nComponents |
115 |
+ |
rcut2 = thisSim%rcut * thisSim%rcut |
116 |
+ |
rcut6 = rcut2 * rcut2 * rcut2 |
117 |
+ |
rlist2 = thisSim%rlist * thisSim%rlist |
118 |
+ |
box = thisSim%box |
119 |
+ |
nExcludes_Global = CnGlobalExcludes |
120 |
+ |
nExcludes_Local = CnLocalExcludes |
121 |
|
|
122 |
< |
contains |
122 |
> |
call setupGlobals(thisStat) |
123 |
> |
if (thisStat /= 0) then |
124 |
> |
status = -1 |
125 |
> |
return |
126 |
> |
endif |
127 |
|
|
128 |
< |
subroutine setSimulation(setThisSim,error) |
129 |
< |
type (simtype) :: setThisSim |
130 |
< |
integer :: error |
131 |
< |
integer :: alloc_stat |
128 |
> |
#ifdef IS_MPI |
129 |
> |
! We can only set up forces if mpiSimulation has been setup. |
130 |
> |
if (.not. isMPISimSet()) then |
131 |
> |
write(default_error,*) "MPI is not set" |
132 |
> |
status = -1 |
133 |
> |
return |
134 |
> |
endif |
135 |
> |
nrow = getNrow(plan_row) |
136 |
> |
ncol = getNcol(plan_col) |
137 |
> |
mynode = getMyNode() |
138 |
> |
|
139 |
> |
allocate(c_idents_Row(nrow),stat=alloc_stat) |
140 |
> |
if (alloc_stat /= 0 ) then |
141 |
> |
status = -1 |
142 |
> |
return |
143 |
> |
endif |
144 |
|
|
145 |
< |
error = 0 |
146 |
< |
setSim = .true. |
145 |
> |
allocate(c_idents_Col(ncol),stat=alloc_stat) |
146 |
> |
if (alloc_stat /= 0 ) then |
147 |
> |
status = -1 |
148 |
> |
return |
149 |
> |
endif |
150 |
|
|
151 |
< |
! copy C struct into fortran type |
152 |
< |
thisSim = setThisSim |
52 |
< |
end subroutine setSimulation |
151 |
> |
call gather(c_idents, c_idents_Row, plan_row) |
152 |
> |
call gather(c_idents, c_idents_Col, plan_col) |
153 |
|
|
154 |
< |
function getNparticles() result(nparticles) |
155 |
< |
integer :: nparticles |
156 |
< |
nparticles = thisSim%nLRparticles |
157 |
< |
end function getNparticles |
154 |
> |
do i = 1, nrow |
155 |
> |
me = getFirstMatchingElement(atypes, "c_ident", c_idents_Row(i)) |
156 |
> |
atid_Row(i) = me |
157 |
> |
enddo |
158 |
|
|
159 |
+ |
do i = 1, ncol |
160 |
+ |
me = getFirstMatchingElement(atypes, "c_ident", c_idents_Col(i)) |
161 |
+ |
atid_Col(i) = me |
162 |
+ |
enddo |
163 |
|
|
164 |
+ |
!! free temporary ident arrays |
165 |
+ |
if (allocated(c_idents_Col)) then |
166 |
+ |
deallocate(c_idents_Col) |
167 |
+ |
end if |
168 |
+ |
if (allocated(c_idents_Row)) then |
169 |
+ |
deallocate(c_idents_Row) |
170 |
+ |
endif |
171 |
+ |
|
172 |
+ |
#else |
173 |
+ |
do i = 1, nComponents |
174 |
+ |
|
175 |
+ |
me = getFirstMatchingElement(atypes, "c_ident", c_idents(i)) |
176 |
+ |
atid(i) = me |
177 |
+ |
|
178 |
+ |
enddo |
179 |
+ |
#endif |
180 |
+ |
|
181 |
+ |
!! Create neighbor lists |
182 |
+ |
call expandNeighborList(nComponents, thisStat) |
183 |
+ |
if (thisStat /= 0) then |
184 |
+ |
status = -1 |
185 |
+ |
return |
186 |
+ |
endif |
187 |
+ |
|
188 |
+ |
do i = 1, nExcludes_Local |
189 |
+ |
excludesLocal(1,i) = CexcludesLocal(1,i) |
190 |
+ |
excludesLocal(2,i) = CexcludesLocal(2,i) |
191 |
+ |
enddo |
192 |
+ |
|
193 |
+ |
do i = 1, nExcludes_Global |
194 |
+ |
excludesGlobal(i) = CexcludesGlobal(i) |
195 |
+ |
enddo |
196 |
+ |
|
197 |
+ |
if (status == 0) simulation_setup_complete = .true. |
198 |
+ |
|
199 |
+ |
end subroutine SimulationSetup |
200 |
+ |
|
201 |
|
subroutine change_box_size(new_box_size) |
202 |
|
real(kind=dp), dimension(3) :: new_box_size |
62 |
– |
|
203 |
|
thisSim%box = new_box_size |
204 |
< |
|
204 |
> |
box = thisSim%box |
205 |
|
end subroutine change_box_size |
206 |
|
|
67 |
– |
|
207 |
|
function getBox_3d() result(thisBox) |
208 |
|
real( kind = dp ), dimension(3) :: thisBox |
209 |
|
thisBox = thisSim%box |
212 |
|
function getBox_dim(dim) result(thisBox) |
213 |
|
integer, intent(in) :: dim |
214 |
|
real( kind = dp ) :: thisBox |
215 |
< |
|
215 |
> |
|
216 |
|
thisBox = thisSim%box(dim) |
217 |
|
end function getBox_dim |
218 |
< |
|
219 |
< |
|
81 |
< |
|
82 |
< |
subroutine getRcut(thisrcut,rcut2,rcut6,status) |
218 |
> |
|
219 |
> |
subroutine getRcut(thisrcut,rc2,rc6,status) |
220 |
|
real( kind = dp ), intent(out) :: thisrcut |
221 |
< |
real( kind = dp ), intent(out), optional :: rcut2 |
222 |
< |
real( kind = dp ), intent(out), optional :: rcut6 |
221 |
> |
real( kind = dp ), intent(out), optional :: rc2 |
222 |
> |
real( kind = dp ), intent(out), optional :: rc6 |
223 |
|
integer, optional :: status |
224 |
|
|
225 |
|
if (present(status)) status = 0 |
226 |
< |
|
227 |
< |
if (.not.setSim ) then |
226 |
> |
|
227 |
> |
if (.not.simulation_setup_complete ) then |
228 |
|
if (present(status)) status = -1 |
229 |
|
return |
230 |
|
end if |
231 |
|
|
232 |
|
thisrcut = thisSim%rcut |
233 |
< |
if(present(rcut2)) rcut2 = thisSim%rcutsq |
234 |
< |
if(present(rcut6)) rcut6 = thisSim%rcut6 |
98 |
< |
|
233 |
> |
if(present(rc2)) rc2 = rcut2 |
234 |
> |
if(present(rc6)) rc6 = rcut6 |
235 |
|
end subroutine getRcut |
236 |
|
|
237 |
< |
|
102 |
< |
|
103 |
< |
|
104 |
< |
subroutine getRlist(thisrlist,rlist2,status) |
237 |
> |
subroutine getRlist(thisrlist,rl2,status) |
238 |
|
real( kind = dp ), intent(out) :: thisrlist |
239 |
< |
real( kind = dp ), intent(out), optional :: rlist2 |
239 |
> |
real( kind = dp ), intent(out), optional :: rl2 |
240 |
|
|
241 |
|
integer, optional :: status |
242 |
|
|
243 |
|
if (present(status)) status = 0 |
244 |
|
|
245 |
< |
if (.not.setSim ) then |
245 |
> |
if (.not.simulation_setup_complete ) then |
246 |
|
if (present(status)) status = -1 |
247 |
|
return |
248 |
|
end if |
249 |
|
|
250 |
|
thisrlist = thisSim%rlist |
251 |
< |
if(present(rlist2)) rlist2 = thisSim%rlistsq |
119 |
< |
|
120 |
< |
|
251 |
> |
if(present(rl2)) rl2 = rlist2 |
252 |
|
end subroutine getRlist |
253 |
+ |
|
254 |
+ |
function getRrf() result(rrf) |
255 |
+ |
real( kind = dp ) :: rrf |
256 |
+ |
rrf = thisSim%rrf |
257 |
+ |
end function getRrf |
258 |
|
|
259 |
< |
|
259 |
> |
function getRt() result(rt) |
260 |
> |
real( kind = dp ) :: rt |
261 |
> |
rt = thisSim%rt |
262 |
> |
end function getRt |
263 |
|
|
264 |
< |
pure function getNlocal() result(nlocal) |
264 |
> |
function getDielect() result(dielect) |
265 |
> |
real( kind = dp ) :: dielect |
266 |
> |
dielect = thisSim%dielect |
267 |
> |
end function getDielect |
268 |
> |
|
269 |
> |
pure function getNlocal() result(nlocal) |
270 |
|
integer :: nlocal |
271 |
< |
nlocal = thisSim%nLRparticles |
271 |
> |
nlocal = natoms |
272 |
|
end function getNlocal |
273 |
+ |
|
274 |
+ |
function SimUsesPBC() result(doesit) |
275 |
+ |
logical :: doesit |
276 |
+ |
doesit = thisSim%SIM_uses_PBC |
277 |
+ |
end function SimUsesPBC |
278 |
|
|
279 |
+ |
function SimUsesLJ() result(doesit) |
280 |
+ |
logical :: doesit |
281 |
+ |
doesit = thisSim%SIM_uses_LJ |
282 |
+ |
end function SimUsesLJ |
283 |
|
|
284 |
< |
function isEnsemble(this_ensemble) result(is_this_ensemble) |
285 |
< |
character(len = *) :: this_ensemble |
286 |
< |
logical :: is_this_enemble |
287 |
< |
is_this_ensemble = .false. |
288 |
< |
if (this_ensemble == thisSim%ensemble) is_this_ensemble = .true. |
289 |
< |
end function isEnsemble |
284 |
> |
function SimUsesSticky() result(doesit) |
285 |
> |
logical :: doesit |
286 |
> |
doesit = thisSim%SIM_uses_sticky |
287 |
> |
end function SimUsesSticky |
288 |
> |
|
289 |
> |
function SimUsesDipoles() result(doesit) |
290 |
> |
logical :: doesit |
291 |
> |
doesit = thisSim%SIM_uses_dipoles |
292 |
> |
end function SimUsesDipoles |
293 |
|
|
294 |
< |
function returnEnsemble() result(thisEnsemble) |
295 |
< |
character (len = len(thisSim%ensemble)) :: thisEnsemble |
296 |
< |
thisEnsemble = thisSim%ensemble |
297 |
< |
end function returnEnsemble |
294 |
> |
function SimUsesRF() result(doesit) |
295 |
> |
logical :: doesit |
296 |
> |
doesit = thisSim%SIM_uses_RF |
297 |
> |
end function SimUsesRF |
298 |
|
|
299 |
< |
function returnMixingRules() result(thisMixingRule) |
300 |
< |
character (len = len(thisSim%ensemble)) :: thisMixingRule |
301 |
< |
thisMixingRule = thisSim%MixingRule |
302 |
< |
end function returnMixingRules |
299 |
> |
function SimUsesGB() result(doesit) |
300 |
> |
logical :: doesit |
301 |
> |
doesit = thisSim%SIM_uses_GB |
302 |
> |
end function SimUsesGB |
303 |
|
|
304 |
< |
function isPBC() result(PBCset) |
305 |
< |
logical :: PBCset |
306 |
< |
PBCset = .false. |
307 |
< |
if (thisSim%use_pbc) PBCset = .true. |
152 |
< |
end function isPBC |
304 |
> |
function SimUsesEAM() result(doesit) |
305 |
> |
logical :: doesit |
306 |
> |
doesit = thisSim%SIM_uses_EAM |
307 |
> |
end function SimUsesEAM |
308 |
|
|
309 |
< |
pure function getStringLen() result (thislen) |
310 |
< |
integer :: thislen |
311 |
< |
thislen = string_len |
312 |
< |
end function setStringLen |
309 |
> |
function SimUsesDirectionalAtoms() result(doesit) |
310 |
> |
logical :: doesit |
311 |
> |
doesit = thisSim%SIM_uses_dipoles .or. thisSim%SIM_uses_sticky .or. & |
312 |
> |
thisSim%SIM_uses_GB .or. thisSim%SIM_uses_RF |
313 |
> |
end function SimUsesDirectionalAtoms |
314 |
|
|
315 |
+ |
function SimRequiresPrepairCalc() result(doesit) |
316 |
+ |
logical :: doesit |
317 |
+ |
doesit = thisSim%SIM_uses_EAM |
318 |
+ |
end function SimRequiresPrepairCalc |
319 |
+ |
|
320 |
+ |
function SimRequiresPostpairCalc() result(doesit) |
321 |
+ |
logical :: doesit |
322 |
+ |
doesit = thisSim%SIM_uses_RF |
323 |
+ |
end function SimRequiresPostpairCalc |
324 |
+ |
|
325 |
+ |
subroutine setupGlobals(thisStat) |
326 |
+ |
integer, intent(out) :: thisStat |
327 |
+ |
integer :: nrow |
328 |
+ |
integer :: ncol |
329 |
+ |
integer :: nlocal |
330 |
+ |
integer :: ndim = 3 |
331 |
+ |
integer :: alloc_stat |
332 |
+ |
|
333 |
+ |
thisStat = 0 |
334 |
+ |
|
335 |
+ |
#ifdef IS_MPI |
336 |
+ |
nrow = getNrow(plan_row) |
337 |
+ |
ncol = getNcol(plan_col) |
338 |
+ |
#endif |
339 |
+ |
nlocal = getNlocal() |
340 |
+ |
|
341 |
+ |
call freeGlobals() |
342 |
+ |
|
343 |
+ |
#ifdef IS_MPI |
344 |
+ |
|
345 |
+ |
allocate(q_Row(ndim,nrow),stat=alloc_stat) |
346 |
+ |
if (alloc_stat /= 0 ) then |
347 |
+ |
thisStat = -1 |
348 |
+ |
return |
349 |
+ |
endif |
350 |
+ |
|
351 |
+ |
allocate(q_Col(ndim,ncol),stat=alloc_stat) |
352 |
+ |
if (alloc_stat /= 0 ) then |
353 |
+ |
thisStat = -1 |
354 |
+ |
return |
355 |
+ |
endif |
356 |
+ |
|
357 |
+ |
allocate(u_l_Row(ndim,nrow),stat=alloc_stat) |
358 |
+ |
if (alloc_stat /= 0 ) then |
359 |
+ |
thisStat = -1 |
360 |
+ |
return |
361 |
+ |
endif |
362 |
+ |
|
363 |
+ |
allocate(u_l_Col(ndim,ncol),stat=alloc_stat) |
364 |
+ |
if (alloc_stat /= 0 ) then |
365 |
+ |
thisStat = -1 |
366 |
+ |
return |
367 |
+ |
endif |
368 |
+ |
|
369 |
+ |
allocate(A_row(9,nrow),stat=alloc_stat) |
370 |
+ |
if (alloc_stat /= 0 ) then |
371 |
+ |
thisStat = -1 |
372 |
+ |
return |
373 |
+ |
endif |
374 |
+ |
|
375 |
+ |
allocate(A_Col(9,ncol),stat=alloc_stat) |
376 |
+ |
if (alloc_stat /= 0 ) then |
377 |
+ |
thisStat = -1 |
378 |
+ |
return |
379 |
+ |
endif |
380 |
+ |
|
381 |
+ |
allocate(pot_row(nrow),stat=alloc_stat) |
382 |
+ |
if (alloc_stat /= 0 ) then |
383 |
+ |
thisStat = -1 |
384 |
+ |
return |
385 |
+ |
endif |
386 |
+ |
|
387 |
+ |
allocate(pot_Col(ncol),stat=alloc_stat) |
388 |
+ |
if (alloc_stat /= 0 ) then |
389 |
+ |
thisStat = -1 |
390 |
+ |
return |
391 |
+ |
endif |
392 |
+ |
|
393 |
+ |
allocate(pot_Temp(nlocal),stat=alloc_stat) |
394 |
+ |
if (alloc_stat /= 0 ) then |
395 |
+ |
thisStat = -1 |
396 |
+ |
return |
397 |
+ |
endif |
398 |
+ |
|
399 |
+ |
allocate(f_Row(ndim,nrow),stat=alloc_stat) |
400 |
+ |
if (alloc_stat /= 0 ) then |
401 |
+ |
thisStat = -1 |
402 |
+ |
return |
403 |
+ |
endif |
404 |
+ |
|
405 |
+ |
allocate(f_Col(ndim,ncol),stat=alloc_stat) |
406 |
+ |
if (alloc_stat /= 0 ) then |
407 |
+ |
thisStat = -1 |
408 |
+ |
return |
409 |
+ |
endif |
410 |
+ |
|
411 |
+ |
allocate(f_Temp(ndim,nlocal),stat=alloc_stat) |
412 |
+ |
if (alloc_stat /= 0 ) then |
413 |
+ |
thisStat = -1 |
414 |
+ |
return |
415 |
+ |
endif |
416 |
+ |
|
417 |
+ |
allocate(t_Row(ndim,nrow),stat=alloc_stat) |
418 |
+ |
if (alloc_stat /= 0 ) then |
419 |
+ |
thisStat = -1 |
420 |
+ |
return |
421 |
+ |
endif |
422 |
+ |
|
423 |
+ |
allocate(t_Col(ndim,ncol),stat=alloc_stat) |
424 |
+ |
if (alloc_stat /= 0 ) then |
425 |
+ |
thisStat = -1 |
426 |
+ |
return |
427 |
+ |
endif |
428 |
+ |
|
429 |
+ |
allocate(t_temp(ndim,nlocal),stat=alloc_stat) |
430 |
+ |
if (alloc_stat /= 0 ) then |
431 |
+ |
thisStat = -1 |
432 |
+ |
return |
433 |
+ |
endif |
434 |
+ |
|
435 |
+ |
allocate(atid_Row(nrow),stat=alloc_stat) |
436 |
+ |
if (alloc_stat /= 0 ) then |
437 |
+ |
thisStat = -1 |
438 |
+ |
return |
439 |
+ |
endif |
440 |
+ |
|
441 |
+ |
allocate(atid_Col(ncol),stat=alloc_stat) |
442 |
+ |
if (alloc_stat /= 0 ) then |
443 |
+ |
thisStat = -1 |
444 |
+ |
return |
445 |
+ |
endif |
446 |
+ |
|
447 |
+ |
allocate(rf_Row(ndim,nrow),stat=alloc_stat) |
448 |
+ |
if (alloc_stat /= 0 ) then |
449 |
+ |
thisStat = -1 |
450 |
+ |
return |
451 |
+ |
endif |
452 |
+ |
|
453 |
+ |
allocate(rf_Col(ndim,ncol),stat=alloc_stat) |
454 |
+ |
if (alloc_stat /= 0 ) then |
455 |
+ |
thisStat = -1 |
456 |
+ |
return |
457 |
+ |
endif |
458 |
+ |
|
459 |
+ |
allocate(rf_Temp(ndim,nlocal),stat=alloc_stat) |
460 |
+ |
if (alloc_stat /= 0 ) then |
461 |
+ |
thisStat = -1 |
462 |
+ |
return |
463 |
+ |
endif |
464 |
+ |
|
465 |
+ |
|
466 |
+ |
#else |
467 |
+ |
|
468 |
+ |
allocate(atid(nlocal),stat=alloc_stat) |
469 |
+ |
if (alloc_stat /= 0 ) then |
470 |
+ |
thisStat = -1 |
471 |
+ |
return |
472 |
+ |
end if |
473 |
+ |
|
474 |
+ |
#endif |
475 |
+ |
|
476 |
+ |
allocate(rf(ndim,nlocal),stat=alloc_stat) |
477 |
+ |
if (alloc_stat /= 0 ) then |
478 |
+ |
thisStat = -1 |
479 |
+ |
return |
480 |
+ |
endif |
481 |
+ |
|
482 |
+ |
|
483 |
+ |
allocate(excludesLocal(2,nExcludes_Local), stat=alloc_stat) |
484 |
+ |
if (alloc_stat /= 0 ) then |
485 |
+ |
thisStat = -1 |
486 |
+ |
return |
487 |
+ |
endif |
488 |
+ |
|
489 |
+ |
allocate(excludesGlobal(nExcludes_Global), stat=alloc_stat) |
490 |
+ |
if (alloc_stat /= 0 ) then |
491 |
+ |
thisStat = -1 |
492 |
+ |
return |
493 |
+ |
endif |
494 |
+ |
|
495 |
+ |
end subroutine setupGlobals |
496 |
+ |
|
497 |
+ |
subroutine freeGlobals() |
498 |
+ |
|
499 |
+ |
!We free in the opposite order in which we allocate in. |
500 |
+ |
|
501 |
+ |
if (allocated(excludesGlobal)) deallocate(excludesGlobal) |
502 |
+ |
if (allocated(excludesLocal)) deallocate(excludesLocal) |
503 |
+ |
if (allocated(rf)) deallocate(rf) |
504 |
+ |
#ifdef IS_MPI |
505 |
+ |
if (allocated(rf_Temp)) deallocate(rf_Temp) |
506 |
+ |
if (allocated(rf_Col)) deallocate(rf_Col) |
507 |
+ |
if (allocated(rf_Row)) deallocate(rf_Row) |
508 |
+ |
if (allocated(atid_Col)) deallocate(atid_Col) |
509 |
+ |
if (allocated(atid_Row)) deallocate(atid_Row) |
510 |
+ |
if (allocated(t_Temp)) deallocate(t_Temp) |
511 |
+ |
if (allocated(t_Col)) deallocate(t_Col) |
512 |
+ |
if (allocated(t_Row)) deallocate(t_Row) |
513 |
+ |
if (allocated(f_Temp)) deallocate(f_Temp) |
514 |
+ |
if (allocated(f_Col)) deallocate(f_Col) |
515 |
+ |
if (allocated(f_Row)) deallocate(f_Row) |
516 |
+ |
if (allocated(pot_Temp)) deallocate(pot_Temp) |
517 |
+ |
if (allocated(pot_Col)) deallocate(pot_Col) |
518 |
+ |
if (allocated(pot_Row)) deallocate(pot_Row) |
519 |
+ |
if (allocated(A_Col)) deallocate(A_Col) |
520 |
+ |
if (allocated(A_Row)) deallocate(A_Row) |
521 |
+ |
if (allocated(u_l_Col)) deallocate(u_l_Col) |
522 |
+ |
if (allocated(u_l_Row)) deallocate(u_l_Row) |
523 |
+ |
if (allocated(q_Col)) deallocate(q_Col) |
524 |
+ |
if (allocated(q_Row)) deallocate(q_Row) |
525 |
+ |
#else |
526 |
+ |
if (allocated(atid)) deallocate(atid) |
527 |
+ |
#endif |
528 |
+ |
|
529 |
+ |
end subroutine freeGlobals |
530 |
+ |
|
531 |
|
end module simulation |