1 |
mmeineke |
377 |
!! Fortran interface to C entry plug. |
2 |
|
|
|
3 |
|
|
module simulation |
4 |
|
|
use definitions |
5 |
|
|
use neighborLists |
6 |
|
|
use force_globals |
7 |
|
|
use vector_class |
8 |
|
|
use atype_module |
9 |
|
|
#ifdef IS_MPI |
10 |
|
|
use mpiSimulation |
11 |
|
|
#endif |
12 |
|
|
|
13 |
|
|
implicit none |
14 |
|
|
PRIVATE |
15 |
|
|
|
16 |
|
|
#define __FORTRAN90 |
17 |
|
|
#include "fSimulation.h" |
18 |
|
|
|
19 |
|
|
type (simtype), public :: thisSim |
20 |
|
|
|
21 |
|
|
logical, save :: simulation_setup_complete = .false. |
22 |
|
|
|
23 |
mmeineke |
491 |
integer, public, save :: nLocal, nGlobal |
24 |
mmeineke |
377 |
integer, public, save :: nExcludes_Global = 0 |
25 |
|
|
integer, public, save :: nExcludes_Local = 0 |
26 |
|
|
integer, allocatable, dimension(:,:), public :: excludesLocal |
27 |
|
|
integer, allocatable, dimension(:), public :: excludesGlobal |
28 |
chuckv |
482 |
integer, allocatable, dimension(:), public :: molMembershipList |
29 |
mmeineke |
377 |
|
30 |
|
|
real(kind=dp), save :: rcut2 = 0.0_DP |
31 |
|
|
real(kind=dp), save :: rcut6 = 0.0_DP |
32 |
|
|
real(kind=dp), save :: rlist2 = 0.0_DP |
33 |
mmeineke |
569 |
real(kind=dp), public, dimension(3,3), save :: Hmat, HmatInv |
34 |
gezelter |
570 |
logical, public, save :: boxIsOrthorhombic |
35 |
mmeineke |
377 |
|
36 |
|
|
public :: SimulationSetup |
37 |
|
|
public :: getNlocal |
38 |
|
|
public :: setBox |
39 |
|
|
public :: setRcut |
40 |
|
|
public :: getRcut |
41 |
|
|
public :: getRlist |
42 |
|
|
public :: getRrf |
43 |
|
|
public :: getRt |
44 |
|
|
public :: getDielect |
45 |
|
|
public :: SimUsesPBC |
46 |
|
|
public :: SimUsesLJ |
47 |
|
|
public :: SimUsesDipoles |
48 |
|
|
public :: SimUsesSticky |
49 |
|
|
public :: SimUsesRF |
50 |
|
|
public :: SimUsesGB |
51 |
|
|
public :: SimUsesEAM |
52 |
|
|
public :: SimRequiresPrepairCalc |
53 |
|
|
public :: SimRequiresPostpairCalc |
54 |
|
|
public :: SimUsesDirectionalAtoms |
55 |
|
|
|
56 |
|
|
contains |
57 |
|
|
|
58 |
mmeineke |
491 |
subroutine SimulationSetup(setThisSim, CnGlobal, CnLocal, c_idents, & |
59 |
gezelter |
483 |
CnLocalExcludes, CexcludesLocal, CnGlobalExcludes, CexcludesGlobal, & |
60 |
|
|
CmolMembership, & |
61 |
mmeineke |
377 |
status) |
62 |
|
|
|
63 |
|
|
type (simtype) :: setThisSim |
64 |
mmeineke |
491 |
integer, intent(inout) :: CnGlobal, CnLocal |
65 |
|
|
integer, dimension(CnLocal),intent(inout) :: c_idents |
66 |
mmeineke |
377 |
|
67 |
|
|
integer :: CnLocalExcludes |
68 |
|
|
integer, dimension(2,CnLocalExcludes), intent(in) :: CexcludesLocal |
69 |
|
|
integer :: CnGlobalExcludes |
70 |
|
|
integer, dimension(CnGlobalExcludes), intent(in) :: CexcludesGlobal |
71 |
mmeineke |
491 |
integer, dimension(CnGlobal),intent(in) :: CmolMembership |
72 |
mmeineke |
377 |
!! Result status, success = 0, status = -1 |
73 |
|
|
integer, intent(out) :: status |
74 |
|
|
integer :: i, me, thisStat, alloc_stat, myNode |
75 |
|
|
#ifdef IS_MPI |
76 |
|
|
integer, allocatable, dimension(:) :: c_idents_Row |
77 |
|
|
integer, allocatable, dimension(:) :: c_idents_Col |
78 |
|
|
integer :: nrow |
79 |
|
|
integer :: ncol |
80 |
|
|
#endif |
81 |
|
|
|
82 |
|
|
simulation_setup_complete = .false. |
83 |
|
|
status = 0 |
84 |
|
|
|
85 |
|
|
! copy C struct into fortran type |
86 |
mmeineke |
491 |
|
87 |
|
|
nLocal = CnLocal |
88 |
|
|
nGlobal = CnGlobal |
89 |
|
|
|
90 |
mmeineke |
377 |
thisSim = setThisSim |
91 |
|
|
rcut2 = thisSim%rcut * thisSim%rcut |
92 |
|
|
rcut6 = rcut2 * rcut2 * rcut2 |
93 |
|
|
rlist2 = thisSim%rlist * thisSim%rlist |
94 |
|
|
|
95 |
|
|
nExcludes_Global = CnGlobalExcludes |
96 |
|
|
nExcludes_Local = CnLocalExcludes |
97 |
|
|
|
98 |
mmeineke |
491 |
call InitializeForceGlobals(nLocal, thisStat) |
99 |
mmeineke |
377 |
if (thisStat /= 0) then |
100 |
chuckv |
480 |
write(default_error,*) "SimSetup: InitializeForceGlobals error" |
101 |
mmeineke |
377 |
status = -1 |
102 |
|
|
return |
103 |
|
|
endif |
104 |
|
|
|
105 |
|
|
call InitializeSimGlobals(thisStat) |
106 |
|
|
if (thisStat /= 0) then |
107 |
chuckv |
480 |
write(default_error,*) "SimSetup: InitializeSimGlobals error" |
108 |
mmeineke |
377 |
status = -1 |
109 |
|
|
return |
110 |
|
|
endif |
111 |
|
|
|
112 |
|
|
#ifdef IS_MPI |
113 |
|
|
! We can only set up forces if mpiSimulation has been setup. |
114 |
|
|
if (.not. isMPISimSet()) then |
115 |
|
|
write(default_error,*) "MPI is not set" |
116 |
|
|
status = -1 |
117 |
|
|
return |
118 |
|
|
endif |
119 |
|
|
nrow = getNrow(plan_row) |
120 |
|
|
ncol = getNcol(plan_col) |
121 |
|
|
mynode = getMyNode() |
122 |
|
|
|
123 |
|
|
allocate(c_idents_Row(nrow),stat=alloc_stat) |
124 |
|
|
if (alloc_stat /= 0 ) then |
125 |
|
|
status = -1 |
126 |
|
|
return |
127 |
|
|
endif |
128 |
|
|
|
129 |
|
|
allocate(c_idents_Col(ncol),stat=alloc_stat) |
130 |
|
|
if (alloc_stat /= 0 ) then |
131 |
|
|
status = -1 |
132 |
|
|
return |
133 |
|
|
endif |
134 |
|
|
|
135 |
|
|
call gather(c_idents, c_idents_Row, plan_row) |
136 |
|
|
call gather(c_idents, c_idents_Col, plan_col) |
137 |
|
|
|
138 |
|
|
do i = 1, nrow |
139 |
|
|
me = getFirstMatchingElement(atypes, "c_ident", c_idents_Row(i)) |
140 |
|
|
atid_Row(i) = me |
141 |
|
|
enddo |
142 |
|
|
|
143 |
|
|
do i = 1, ncol |
144 |
|
|
me = getFirstMatchingElement(atypes, "c_ident", c_idents_Col(i)) |
145 |
|
|
atid_Col(i) = me |
146 |
|
|
enddo |
147 |
|
|
|
148 |
|
|
!! free temporary ident arrays |
149 |
|
|
if (allocated(c_idents_Col)) then |
150 |
|
|
deallocate(c_idents_Col) |
151 |
|
|
end if |
152 |
|
|
if (allocated(c_idents_Row)) then |
153 |
|
|
deallocate(c_idents_Row) |
154 |
|
|
endif |
155 |
|
|
|
156 |
|
|
#else |
157 |
gezelter |
490 |
do i = 1, nLocal |
158 |
mmeineke |
377 |
|
159 |
|
|
me = getFirstMatchingElement(atypes, "c_ident", c_idents(i)) |
160 |
|
|
atid(i) = me |
161 |
|
|
|
162 |
|
|
enddo |
163 |
|
|
#endif |
164 |
|
|
|
165 |
|
|
|
166 |
chuckv |
388 |
|
167 |
mmeineke |
377 |
do i = 1, nExcludes_Local |
168 |
|
|
excludesLocal(1,i) = CexcludesLocal(1,i) |
169 |
|
|
excludesLocal(2,i) = CexcludesLocal(2,i) |
170 |
|
|
enddo |
171 |
|
|
|
172 |
|
|
do i = 1, nExcludes_Global |
173 |
|
|
excludesGlobal(i) = CexcludesGlobal(i) |
174 |
|
|
enddo |
175 |
mmeineke |
435 |
|
176 |
gezelter |
490 |
do i = 1, nGlobal |
177 |
gezelter |
483 |
molMemberShipList(i) = CmolMembership(i) |
178 |
mmeineke |
491 |
enddo |
179 |
chuckv |
482 |
|
180 |
mmeineke |
377 |
if (status == 0) simulation_setup_complete = .true. |
181 |
|
|
|
182 |
|
|
end subroutine SimulationSetup |
183 |
|
|
|
184 |
mmeineke |
569 |
subroutine setBox(cHmat, cHmatInv, cBoxIsOrthorhombic) |
185 |
gezelter |
570 |
real(kind=dp), dimension(3,3) :: cHmat, cHmatInv |
186 |
mmeineke |
569 |
integer :: cBoxIsOrthorhombic |
187 |
mmeineke |
377 |
integer :: smallest, status, i |
188 |
gezelter |
570 |
|
189 |
mmeineke |
569 |
Hmat = cHmat |
190 |
|
|
HmatInv = cHmatInv |
191 |
gezelter |
570 |
if (cBoxIsOrthorhombic .eq. 0 ) then |
192 |
mmeineke |
569 |
boxIsOrthorhombic = .false. |
193 |
gezelter |
570 |
else |
194 |
|
|
boxIsOrthorhombic = .true. |
195 |
mmeineke |
569 |
endif |
196 |
|
|
|
197 |
mmeineke |
377 |
return |
198 |
mmeineke |
569 |
end subroutine setBox |
199 |
mmeineke |
377 |
|
200 |
|
|
subroutine setRcut(new_rcut, status) |
201 |
|
|
real(kind = dp) :: new_rcut |
202 |
|
|
integer :: myStatus, status |
203 |
|
|
thisSim%rcut = new_rcut |
204 |
|
|
rcut2 = thisSim%rcut * thisSim%rcut |
205 |
|
|
rcut6 = rcut2 * rcut2 * rcut2 |
206 |
|
|
status = 0 |
207 |
|
|
return |
208 |
|
|
end subroutine setRcut |
209 |
|
|
|
210 |
|
|
subroutine getRcut(thisrcut,rc2,rc6,status) |
211 |
|
|
real( kind = dp ), intent(out) :: thisrcut |
212 |
|
|
real( kind = dp ), intent(out), optional :: rc2 |
213 |
|
|
real( kind = dp ), intent(out), optional :: rc6 |
214 |
|
|
integer, optional :: status |
215 |
|
|
|
216 |
|
|
if (present(status)) status = 0 |
217 |
|
|
|
218 |
|
|
if (.not.simulation_setup_complete ) then |
219 |
|
|
if (present(status)) status = -1 |
220 |
|
|
return |
221 |
|
|
end if |
222 |
|
|
|
223 |
|
|
thisrcut = thisSim%rcut |
224 |
|
|
if(present(rc2)) rc2 = rcut2 |
225 |
|
|
if(present(rc6)) rc6 = rcut6 |
226 |
|
|
end subroutine getRcut |
227 |
|
|
|
228 |
|
|
subroutine getRlist(thisrlist,rl2,status) |
229 |
|
|
real( kind = dp ), intent(out) :: thisrlist |
230 |
|
|
real( kind = dp ), intent(out), optional :: rl2 |
231 |
|
|
|
232 |
|
|
integer, optional :: status |
233 |
|
|
|
234 |
|
|
if (present(status)) status = 0 |
235 |
|
|
|
236 |
|
|
if (.not.simulation_setup_complete ) then |
237 |
|
|
if (present(status)) status = -1 |
238 |
|
|
return |
239 |
|
|
end if |
240 |
|
|
|
241 |
|
|
thisrlist = thisSim%rlist |
242 |
|
|
if(present(rl2)) rl2 = rlist2 |
243 |
|
|
end subroutine getRlist |
244 |
|
|
|
245 |
|
|
function getRrf() result(rrf) |
246 |
|
|
real( kind = dp ) :: rrf |
247 |
|
|
rrf = thisSim%rrf |
248 |
mmeineke |
618 |
write(*,*) 'getRrf = ', rrf |
249 |
mmeineke |
377 |
end function getRrf |
250 |
|
|
|
251 |
|
|
function getRt() result(rt) |
252 |
|
|
real( kind = dp ) :: rt |
253 |
|
|
rt = thisSim%rt |
254 |
mmeineke |
618 |
write(*,*) 'getRt = ', rt |
255 |
mmeineke |
377 |
end function getRt |
256 |
|
|
|
257 |
|
|
function getDielect() result(dielect) |
258 |
|
|
real( kind = dp ) :: dielect |
259 |
|
|
dielect = thisSim%dielect |
260 |
|
|
end function getDielect |
261 |
|
|
|
262 |
|
|
function SimUsesPBC() result(doesit) |
263 |
|
|
logical :: doesit |
264 |
|
|
doesit = thisSim%SIM_uses_PBC |
265 |
|
|
end function SimUsesPBC |
266 |
|
|
|
267 |
|
|
function SimUsesLJ() result(doesit) |
268 |
|
|
logical :: doesit |
269 |
|
|
doesit = thisSim%SIM_uses_LJ |
270 |
|
|
end function SimUsesLJ |
271 |
|
|
|
272 |
|
|
function SimUsesSticky() result(doesit) |
273 |
|
|
logical :: doesit |
274 |
|
|
doesit = thisSim%SIM_uses_sticky |
275 |
|
|
end function SimUsesSticky |
276 |
|
|
|
277 |
|
|
function SimUsesDipoles() result(doesit) |
278 |
|
|
logical :: doesit |
279 |
|
|
doesit = thisSim%SIM_uses_dipoles |
280 |
|
|
end function SimUsesDipoles |
281 |
|
|
|
282 |
|
|
function SimUsesRF() result(doesit) |
283 |
|
|
logical :: doesit |
284 |
|
|
doesit = thisSim%SIM_uses_RF |
285 |
|
|
end function SimUsesRF |
286 |
|
|
|
287 |
|
|
function SimUsesGB() result(doesit) |
288 |
|
|
logical :: doesit |
289 |
|
|
doesit = thisSim%SIM_uses_GB |
290 |
|
|
end function SimUsesGB |
291 |
|
|
|
292 |
|
|
function SimUsesEAM() result(doesit) |
293 |
|
|
logical :: doesit |
294 |
|
|
doesit = thisSim%SIM_uses_EAM |
295 |
|
|
end function SimUsesEAM |
296 |
|
|
|
297 |
|
|
function SimUsesDirectionalAtoms() result(doesit) |
298 |
|
|
logical :: doesit |
299 |
|
|
doesit = thisSim%SIM_uses_dipoles .or. thisSim%SIM_uses_sticky .or. & |
300 |
|
|
thisSim%SIM_uses_GB .or. thisSim%SIM_uses_RF |
301 |
|
|
end function SimUsesDirectionalAtoms |
302 |
|
|
|
303 |
|
|
function SimRequiresPrepairCalc() result(doesit) |
304 |
|
|
logical :: doesit |
305 |
|
|
doesit = thisSim%SIM_uses_EAM |
306 |
|
|
end function SimRequiresPrepairCalc |
307 |
|
|
|
308 |
|
|
function SimRequiresPostpairCalc() result(doesit) |
309 |
|
|
logical :: doesit |
310 |
|
|
doesit = thisSim%SIM_uses_RF |
311 |
|
|
end function SimRequiresPostpairCalc |
312 |
|
|
|
313 |
|
|
subroutine InitializeSimGlobals(thisStat) |
314 |
|
|
integer, intent(out) :: thisStat |
315 |
|
|
integer :: alloc_stat |
316 |
|
|
|
317 |
|
|
thisStat = 0 |
318 |
|
|
|
319 |
|
|
call FreeSimGlobals() |
320 |
|
|
|
321 |
|
|
allocate(excludesLocal(2,nExcludes_Local), stat=alloc_stat) |
322 |
|
|
if (alloc_stat /= 0 ) then |
323 |
|
|
thisStat = -1 |
324 |
|
|
return |
325 |
|
|
endif |
326 |
|
|
|
327 |
|
|
allocate(excludesGlobal(nExcludes_Global), stat=alloc_stat) |
328 |
|
|
if (alloc_stat /= 0 ) then |
329 |
|
|
thisStat = -1 |
330 |
|
|
return |
331 |
|
|
endif |
332 |
chuckv |
482 |
|
333 |
mmeineke |
491 |
allocate(molMembershipList(nGlobal), stat=alloc_stat) |
334 |
chuckv |
482 |
if (alloc_stat /= 0 ) then |
335 |
|
|
thisStat = -1 |
336 |
|
|
return |
337 |
|
|
endif |
338 |
mmeineke |
377 |
|
339 |
|
|
end subroutine InitializeSimGlobals |
340 |
|
|
|
341 |
|
|
subroutine FreeSimGlobals() |
342 |
|
|
|
343 |
|
|
!We free in the opposite order in which we allocate in. |
344 |
gezelter |
483 |
|
345 |
|
|
if (allocated(molMembershipList)) deallocate(molMembershipList) |
346 |
mmeineke |
377 |
if (allocated(excludesGlobal)) deallocate(excludesGlobal) |
347 |
|
|
if (allocated(excludesLocal)) deallocate(excludesLocal) |
348 |
gezelter |
483 |
|
349 |
mmeineke |
377 |
end subroutine FreeSimGlobals |
350 |
|
|
|
351 |
mmeineke |
491 |
pure function getNlocal() result(n) |
352 |
|
|
integer :: n |
353 |
|
|
n = nLocal |
354 |
mmeineke |
377 |
end function getNlocal |
355 |
|
|
|
356 |
|
|
|
357 |
|
|
end module simulation |