1 |
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!! Fortran interface to C entry plug. |
2 |
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3 |
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module simulation |
4 |
< |
use definitions, ONLY :dp |
4 |
> |
use definitions |
5 |
> |
use neighborLists |
6 |
> |
use atype_module |
7 |
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#ifdef IS_MPI |
8 |
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use mpiSimulation |
9 |
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#endif |
16 |
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17 |
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type (simtype), public :: thisSim |
18 |
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|
19 |
< |
logical :: setSim = .false. |
19 |
> |
logical, save :: simulation_setup_complete = .false. |
20 |
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|
21 |
< |
integer,public :: natoms |
21 |
> |
integer :: natoms |
22 |
> |
real(kind=dp), save :: rcut2 = 0.0_DP |
23 |
> |
real(kind=dp), save :: rcut6 = 0.0_DP |
24 |
> |
real(kind=dp), save :: rlist2 = 0.0_DP |
25 |
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|
26 |
+ |
#ifdef IS_MPI |
27 |
+ |
real( kind = dp ), allocatable, dimension(:,:), public :: q_Row |
28 |
+ |
real( kind = dp ), allocatable, dimension(:,:), public :: q_Col |
29 |
+ |
real( kind = dp ), allocatable, dimension(:,:), public :: u_l_Row |
30 |
+ |
real( kind = dp ), allocatable, dimension(:,:), public :: u_l_Col |
31 |
+ |
real( kind = dp ), allocatable, dimension(:,:), public :: A_Row |
32 |
+ |
real( kind = dp ), allocatable, dimension(:,:), public :: A_Col |
33 |
+ |
|
34 |
+ |
real( kind = dp ), allocatable, dimension(:), public :: pot_Row |
35 |
+ |
real( kind = dp ), allocatable, dimension(:), public :: pot_Col |
36 |
+ |
real( kind = dp ), allocatable, dimension(:), public :: pot_Temp |
37 |
+ |
real( kind = dp ), allocatable, dimension(:,:), public :: f_Row |
38 |
+ |
real( kind = dp ), allocatable, dimension(:,:), public :: f_Col |
39 |
+ |
real( kind = dp ), allocatable, dimension(:,:), public :: f_Temp |
40 |
+ |
real( kind = dp ), allocatable, dimension(:,:), public :: t_Row |
41 |
+ |
real( kind = dp ), allocatable, dimension(:,:), public :: t_Col |
42 |
+ |
real( kind = dp ), allocatable, dimension(:,:), public :: t_Temp |
43 |
+ |
integer, allocatable, dimension(:), public :: atid_Row |
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+ |
integer, allocatable, dimension(:), public :: atid_Col |
45 |
+ |
#else |
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integer, allocatable, dimension(:), public :: atid |
47 |
+ |
#endif |
48 |
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|
49 |
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public :: SimulationSetup |
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public :: getBox |
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public :: getRcut |
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public :: getRlist |
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public :: getRrf |
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public :: getRt |
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public :: getNlocal |
56 |
< |
public :: setSimulation |
57 |
< |
public :: isEnsemble |
58 |
< |
public :: isPBC |
59 |
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public :: getStringLen |
60 |
< |
public :: returnMixingRules |
61 |
< |
public :: doStress |
56 |
> |
public :: SimUsesPBC |
57 |
> |
public :: SimUsesLJ |
58 |
> |
public :: SimUsesDipoles |
59 |
> |
public :: SimUsesSticky |
60 |
> |
public :: SimUsesRF |
61 |
> |
public :: SimUsesGB |
62 |
> |
public :: SimUsesEAM |
63 |
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public :: SimRequiresPrepairCalc |
64 |
> |
public :: SimRequiresPostpairCalc |
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34 |
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! public :: setRcut |
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interface getBox |
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module procedure getBox_3d |
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module procedure getBox_dim |
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end interface |
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|
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contains |
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73 |
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subroutine setSimulation(setThisSim,error) |
72 |
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|
73 |
> |
subroutine SimulationSetup(setThisSim, nComponents, c_idents, & |
74 |
> |
nExcludes_local, excludesLocal, nExcludes_global, excludesGlobal, & |
75 |
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status) |
76 |
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|
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type (simtype) :: setThisSim |
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integer :: error |
79 |
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integer :: alloc_stat |
78 |
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integer, intent(inout) :: nComponents |
79 |
> |
integer, dimension(nComponents),intent(inout) :: c_idents |
80 |
> |
integer :: nExcludes_local |
81 |
> |
integer, dimension(nExcludes_local),intent(inout) :: excludesLocal |
82 |
> |
integer :: nExcludes_global |
83 |
> |
integer, dimension(nExcludes_global),intent(inout) :: excludesGlobal |
84 |
> |
!! Result status, success = 0, status = -1 |
85 |
> |
integer, intent(out) :: status |
86 |
> |
integer :: i, me, thisStat, alloc_stat, myNode |
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|
88 |
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error = 0 |
89 |
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setSim = .true. |
88 |
> |
#ifdef IS_MPI |
89 |
> |
integer, allocatable, dimension(:) :: c_idents_Row |
90 |
> |
integer, allocatable, dimension(:) :: c_idents_Col |
91 |
> |
integer :: nrow |
92 |
> |
integer :: ncol |
93 |
> |
#endif |
94 |
> |
|
95 |
> |
simulation_setup_complete = .false. |
96 |
> |
status = 0 |
97 |
> |
|
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! copy C struct into fortran type |
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thisSim = setThisSim |
100 |
< |
end subroutine setSimulation |
100 |
> |
natoms = nComponents |
101 |
> |
rcut2 = thisSim%rcut * thisSim%rcut |
102 |
> |
rcut6 = rcut2 * rcut2 * rcut2 |
103 |
> |
rlist2 = thisSim%rlist * thisSim%rlist |
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|
105 |
< |
function getNparticles() result(nparticles) |
106 |
< |
integer :: nparticles |
107 |
< |
nparticles = thisSim%nLRparticles |
108 |
< |
end function getNparticles |
105 |
> |
#ifdef IS_MPI |
106 |
> |
! We can only set up forces if mpiSimulation has been setup. |
107 |
> |
if (.not. isMPISimSet()) then |
108 |
> |
write(default_error,*) "MPI is not set" |
109 |
> |
status = -1 |
110 |
> |
return |
111 |
> |
endif |
112 |
> |
nrow = getNrow(plan_row) |
113 |
> |
ncol = getNcol(plan_col) |
114 |
> |
mynode = getMyNode() |
115 |
> |
|
116 |
> |
allocate(c_idents_Row(nrow),stat=alloc_stat) |
117 |
> |
if (alloc_stat /= 0 ) then |
118 |
> |
status = -1 |
119 |
> |
return |
120 |
> |
endif |
121 |
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|
122 |
+ |
allocate(c_idents_Col(ncol),stat=alloc_stat) |
123 |
+ |
if (alloc_stat /= 0 ) then |
124 |
+ |
status = -1 |
125 |
+ |
return |
126 |
+ |
endif |
127 |
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|
128 |
+ |
call gather(c_idents, c_idents_Row, plan_row) |
129 |
+ |
call gather(c_idents, c_idents_Col, plan_col) |
130 |
+ |
|
131 |
+ |
allocate(atid_Row(nrow),stat=alloc_stat) |
132 |
+ |
if (alloc_stat /= 0 ) then |
133 |
+ |
status = -1 |
134 |
+ |
return |
135 |
+ |
endif |
136 |
+ |
|
137 |
+ |
allocate(atid_Col(ncol),stat=alloc_stat) |
138 |
+ |
if (alloc_stat /= 0 ) then |
139 |
+ |
status = -1 |
140 |
+ |
return |
141 |
+ |
endif |
142 |
+ |
|
143 |
+ |
do i = 1, nrow |
144 |
+ |
me = getFirstMatchingElement(atypes, "c_ident", c_idents_Row(i)) |
145 |
+ |
atid_Row(i) = me |
146 |
+ |
enddo |
147 |
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|
148 |
+ |
do i = 1, ncol |
149 |
+ |
me = getFirstMatchingElement(atypes, "c_ident", c_idents_Col(i)) |
150 |
+ |
atid_Col(i) = me |
151 |
+ |
enddo |
152 |
+ |
|
153 |
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!! free temporary ident arrays |
154 |
+ |
if (allocated(c_idents_Col)) then |
155 |
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deallocate(c_idents_Col) |
156 |
+ |
end if |
157 |
+ |
if (allocated(c_idents_Row)) then |
158 |
+ |
deallocate(c_idents_Row) |
159 |
+ |
endif |
160 |
+ |
|
161 |
+ |
#else |
162 |
+ |
do i = 1, nComponents |
163 |
+ |
|
164 |
+ |
me = getFirstMatchingElement(atypes, "c_ident", c_idents(i)) |
165 |
+ |
atid(i) = me |
166 |
+ |
|
167 |
+ |
enddo |
168 |
+ |
#endif |
169 |
+ |
|
170 |
+ |
call setupGlobals(thisStat) |
171 |
+ |
if (thisStat /= 0) then |
172 |
+ |
status = -1 |
173 |
+ |
return |
174 |
+ |
endif |
175 |
+ |
|
176 |
+ |
!! Create neighbor lists |
177 |
+ |
call expandNeighborList(nComponents, thisStat) |
178 |
+ |
if (thisStat /= 0) then |
179 |
+ |
status = -1 |
180 |
+ |
return |
181 |
+ |
endif |
182 |
+ |
|
183 |
+ |
if (status == 0) simulation_setup_complete = .true. |
184 |
+ |
|
185 |
+ |
end subroutine SimulationSetup |
186 |
+ |
|
187 |
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subroutine change_box_size(new_box_size) |
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real(kind=dp), dimension(3) :: new_box_size |
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thisSim%box = new_box_size |
201 |
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thisBox = thisSim%box(dim) |
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end function getBox_dim |
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|
204 |
< |
subroutine getRcut(thisrcut,rcut2,rcut6,status) |
204 |
> |
subroutine getRcut(thisrcut,rc2,rc6,status) |
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real( kind = dp ), intent(out) :: thisrcut |
206 |
< |
real( kind = dp ), intent(out), optional :: rcut2 |
207 |
< |
real( kind = dp ), intent(out), optional :: rcut6 |
206 |
> |
real( kind = dp ), intent(out), optional :: rc2 |
207 |
> |
real( kind = dp ), intent(out), optional :: rc6 |
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integer, optional :: status |
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|
210 |
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if (present(status)) status = 0 |
211 |
< |
|
212 |
< |
if (.not.setSim ) then |
211 |
> |
|
212 |
> |
if (.not.simulation_setup_complete ) then |
213 |
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if (present(status)) status = -1 |
214 |
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return |
215 |
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end if |
216 |
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|
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thisrcut = thisSim%rcut |
218 |
< |
if(present(rcut2)) rcut2 = thisSim%rcutsq |
219 |
< |
if(present(rcut6)) rcut6 = thisSim%rcut6 |
218 |
> |
if(present(rc2)) rc2 = rcut2 |
219 |
> |
if(present(rc6)) rc6 = rcut6 |
220 |
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end subroutine getRcut |
221 |
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|
222 |
< |
subroutine getRlist(thisrlist,rlist2,status) |
222 |
> |
subroutine getRlist(thisrlist,rl2,status) |
223 |
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real( kind = dp ), intent(out) :: thisrlist |
224 |
< |
real( kind = dp ), intent(out), optional :: rlist2 |
224 |
> |
real( kind = dp ), intent(out), optional :: rl2 |
225 |
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|
226 |
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integer, optional :: status |
227 |
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|
228 |
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if (present(status)) status = 0 |
229 |
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|
230 |
< |
if (.not.setSim ) then |
230 |
> |
if (.not.simulation_setup_complete ) then |
231 |
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if (present(status)) status = -1 |
232 |
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return |
233 |
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end if |
234 |
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|
235 |
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thisrlist = thisSim%rlist |
236 |
< |
if(present(rlist2)) rlist2 = thisSim%rlistsq |
236 |
> |
if(present(rl2)) rl2 = rlist2 |
237 |
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end subroutine getRlist |
238 |
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|
239 |
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function getRrf() result(rrf) |
248 |
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|
249 |
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pure function getNlocal() result(nlocal) |
250 |
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integer :: nlocal |
251 |
< |
nlocal = thisSim%nLRparticles |
251 |
> |
nlocal = natoms |
252 |
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end function getNlocal |
253 |
< |
|
254 |
< |
function doStress() result(do_stress) |
255 |
< |
logical :: do_stress |
256 |
< |
do_stress = thisSim%do_stress |
257 |
< |
end function doStress |
258 |
< |
|
259 |
< |
function isEnsemble(this_ensemble) result(is_this_ensemble) |
260 |
< |
character(len = *) :: this_ensemble |
261 |
< |
logical :: is_this_ensemble |
262 |
< |
is_this_ensemble = .false. |
263 |
< |
if (this_ensemble == thisSim%ensemble) is_this_ensemble = .true. |
264 |
< |
end function isEnsemble |
265 |
< |
|
266 |
< |
function returnEnsemble() result(thisEnsemble) |
267 |
< |
character (len = len(thisSim%ensemble)) :: thisEnsemble |
268 |
< |
thisEnsemble = thisSim%ensemble |
269 |
< |
end function returnEnsemble |
270 |
< |
|
271 |
< |
function returnMixingRules() result(thisMixingRule) |
272 |
< |
character (len = len(thisSim%ensemble)) :: thisMixingRule |
273 |
< |
thisMixingRule = thisSim%MixingRule |
274 |
< |
end function returnMixingRules |
253 |
> |
|
254 |
> |
function SimUsesPBC() result(doesit) |
255 |
> |
logical :: doesit |
256 |
> |
doesit = thisSim%SIM_uses_PBC |
257 |
> |
end function SimUsesPBC |
258 |
> |
|
259 |
> |
function SimUsesLJ() result(doesit) |
260 |
> |
logical :: doesit |
261 |
> |
doesit = thisSim%SIM_uses_LJ |
262 |
> |
end function SimUsesLJ |
263 |
> |
|
264 |
> |
function SimUsesSticky() result(doesit) |
265 |
> |
logical :: doesit |
266 |
> |
doesit = thisSim%SIM_uses_sticky |
267 |
> |
end function SimUsesSticky |
268 |
> |
|
269 |
> |
function SimUsesDipoles() result(doesit) |
270 |
> |
logical :: doesit |
271 |
> |
doesit = thisSim%SIM_uses_dipoles |
272 |
> |
end function SimUsesDipoles |
273 |
> |
|
274 |
> |
function SimUsesRF() result(doesit) |
275 |
> |
logical :: doesit |
276 |
> |
doesit = thisSim%SIM_uses_RF |
277 |
> |
end function SimUsesRF |
278 |
> |
|
279 |
> |
function SimUsesGB() result(doesit) |
280 |
> |
logical :: doesit |
281 |
> |
doesit = thisSim%SIM_uses_GB |
282 |
> |
end function SimUsesGB |
283 |
> |
|
284 |
> |
function SimUsesEAM() result(doesit) |
285 |
> |
logical :: doesit |
286 |
> |
doesit = thisSim%SIM_uses_EAM |
287 |
> |
end function SimUsesEAM |
288 |
> |
|
289 |
> |
function SimRequiresPrepairCalc() result(doesit) |
290 |
> |
logical :: doesit |
291 |
> |
doesit = thisSim%SIM_uses_EAM |
292 |
> |
end function SimRequiresPrepairCalc |
293 |
> |
|
294 |
> |
function SimRequiresPostpairCalc() result(doesit) |
295 |
> |
logical :: doesit |
296 |
> |
doesit = thisSim%SIM_uses_RF |
297 |
> |
end function SimRequiresPostpairCalc |
298 |
|
|
299 |
< |
function isPBC() result(PBCset) |
300 |
< |
logical :: PBCset |
301 |
< |
PBCset = .false. |
302 |
< |
if (thisSim%use_pbc) PBCset = .true. |
303 |
< |
end function isPBC |
299 |
> |
subroutine setupGlobals(thisStat) |
300 |
> |
integer, intent(out) :: thisStat |
301 |
> |
integer :: nrow |
302 |
> |
integer :: ncol |
303 |
> |
integer :: nlocal |
304 |
> |
integer :: ndim = 3 |
305 |
> |
integer :: alloc_stat |
306 |
> |
|
307 |
> |
thisStat = 0 |
308 |
> |
|
309 |
> |
#ifdef IS_MPI |
310 |
> |
nrow = getNrow(plan_row) |
311 |
> |
ncol = getNcol(plan_col) |
312 |
> |
#endif |
313 |
> |
nlocal = getNlocal() |
314 |
> |
|
315 |
> |
call freeGlobals() |
316 |
> |
|
317 |
> |
#ifdef IS_MPI |
318 |
> |
|
319 |
> |
allocate(q_Row(ndim,nrow),stat=alloc_stat) |
320 |
> |
if (alloc_stat /= 0 ) then |
321 |
> |
thisStat = 0 |
322 |
> |
return |
323 |
> |
endif |
324 |
> |
|
325 |
> |
allocate(q_Col(ndim,ncol),stat=alloc_stat) |
326 |
> |
if (alloc_stat /= 0 ) then |
327 |
> |
thisStat = 0 |
328 |
> |
return |
329 |
> |
endif |
330 |
> |
|
331 |
> |
allocate(u_l_Row(ndim,nrow),stat=alloc_stat) |
332 |
> |
if (alloc_stat /= 0 ) then |
333 |
> |
thisStat = 0 |
334 |
> |
return |
335 |
> |
endif |
336 |
> |
|
337 |
> |
allocate(u_l_Col(ndim,ncol),stat=alloc_stat) |
338 |
> |
if (alloc_stat /= 0 ) then |
339 |
> |
thisStat = 0 |
340 |
> |
return |
341 |
> |
endif |
342 |
> |
|
343 |
> |
allocate(A_row(9,nrow),stat=alloc_stat) |
344 |
> |
if (alloc_stat /= 0 ) then |
345 |
> |
thisStat = 0 |
346 |
> |
return |
347 |
> |
endif |
348 |
> |
|
349 |
> |
allocate(A_Col(9,ncol),stat=alloc_stat) |
350 |
> |
if (alloc_stat /= 0 ) then |
351 |
> |
thisStat = 0 |
352 |
> |
return |
353 |
> |
endif |
354 |
> |
|
355 |
> |
allocate(pot_row(nrow),stat=alloc_stat) |
356 |
> |
if (alloc_stat /= 0 ) then |
357 |
> |
thisStat = 0 |
358 |
> |
return |
359 |
> |
endif |
360 |
> |
|
361 |
> |
allocate(pot_Col(ncol),stat=alloc_stat) |
362 |
> |
if (alloc_stat /= 0 ) then |
363 |
> |
thisStat = 0 |
364 |
> |
return |
365 |
> |
endif |
366 |
> |
|
367 |
> |
allocate(pot_Temp(nlocal),stat=alloc_stat) |
368 |
> |
if (alloc_stat /= 0 ) then |
369 |
> |
thisStat = 0 |
370 |
> |
return |
371 |
> |
endif |
372 |
> |
|
373 |
> |
allocate(f_Row(ndim,nrow),stat=alloc_stat) |
374 |
> |
if (alloc_stat /= 0 ) then |
375 |
> |
thisStat = 0 |
376 |
> |
return |
377 |
> |
endif |
378 |
> |
|
379 |
> |
allocate(f_Col(ndim,ncol),stat=alloc_stat) |
380 |
> |
if (alloc_stat /= 0 ) then |
381 |
> |
thisStat = 0 |
382 |
> |
return |
383 |
> |
endif |
384 |
> |
|
385 |
> |
allocate(f_Temp(ndim,nlocal),stat=alloc_stat) |
386 |
> |
if (alloc_stat /= 0 ) then |
387 |
> |
thisStat = 0 |
388 |
> |
return |
389 |
> |
endif |
390 |
> |
|
391 |
> |
allocate(t_Row(ndim,nrow),stat=alloc_stat) |
392 |
> |
if (alloc_stat /= 0 ) then |
393 |
> |
thisStat = 0 |
394 |
> |
return |
395 |
> |
endif |
396 |
> |
|
397 |
> |
allocate(t_Col(ndim,ncol),stat=alloc_stat) |
398 |
> |
if (alloc_stat /= 0 ) then |
399 |
> |
thisStat = 0 |
400 |
> |
return |
401 |
> |
endif |
402 |
> |
|
403 |
> |
allocate(t_temp(ndim,nlocal),stat=alloc_stat) |
404 |
> |
if (alloc_stat /= 0 ) then |
405 |
> |
thisStat = 0 |
406 |
> |
return |
407 |
> |
endif |
408 |
> |
|
409 |
> |
allocate(atid_Row(nrow),stat=alloc_stat) |
410 |
> |
if (alloc_stat /= 0 ) then |
411 |
> |
thisStat = 0 |
412 |
> |
return |
413 |
> |
endif |
414 |
> |
|
415 |
> |
allocate(atid_Col(ncol),stat=alloc_stat) |
416 |
> |
if (alloc_stat /= 0 ) then |
417 |
> |
thisStat = 0 |
418 |
> |
return |
419 |
> |
endif |
420 |
> |
|
421 |
> |
#else |
422 |
> |
|
423 |
> |
allocate(atid(nlocal),stat=alloc_stat) |
424 |
> |
if (alloc_stat /= 0 ) then |
425 |
> |
thisStat = 0 |
426 |
> |
return |
427 |
> |
end if |
428 |
> |
|
429 |
> |
#endif |
430 |
> |
|
431 |
> |
end subroutine setupGlobals |
432 |
|
|
433 |
< |
pure function getStringLen() result (thislen) |
434 |
< |
integer :: thislen |
435 |
< |
thislen = string_len |
436 |
< |
end function getStringLen |
433 |
> |
subroutine freeGlobals() |
434 |
> |
|
435 |
> |
!We free in the opposite order in which we allocate in. |
436 |
> |
#ifdef IS_MPI |
437 |
> |
|
438 |
> |
if (allocated(atid_Col)) deallocate(atid_Col) |
439 |
> |
if (allocated(atid_Row)) deallocate(atid_Row) |
440 |
> |
if (allocated(t_Temp)) deallocate(t_Temp) |
441 |
> |
if (allocated(t_Col)) deallocate(t_Col) |
442 |
> |
if (allocated(t_Row)) deallocate(t_Row) |
443 |
> |
if (allocated(f_Temp)) deallocate(f_Temp) |
444 |
> |
if (allocated(f_Col)) deallocate(f_Col) |
445 |
> |
if (allocated(f_Row)) deallocate(f_Row) |
446 |
> |
if (allocated(pot_Temp)) deallocate(pot_Temp) |
447 |
> |
if (allocated(pot_Col)) deallocate(pot_Col) |
448 |
> |
if (allocated(pot_Row)) deallocate(pot_Row) |
449 |
> |
if (allocated(A_Col)) deallocate(A_Col) |
450 |
> |
if (allocated(A_Row)) deallocate(A_Row) |
451 |
> |
if (allocated(u_l_Col)) deallocate(u_l_Col) |
452 |
> |
if (allocated(u_l_Row)) deallocate(u_l_Row) |
453 |
> |
if (allocated(q_Col)) deallocate(q_Col) |
454 |
> |
if (allocated(q_Row)) deallocate(q_Row) |
455 |
> |
|
456 |
> |
#else |
457 |
> |
|
458 |
> |
if (allocated(atid)) deallocate(atid) |
459 |
> |
|
460 |
> |
#endif |
461 |
> |
|
462 |
> |
end subroutine freeGlobals |
463 |
|
|
464 |
|
end module simulation |