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 |
!! Fortran interface to C entry plug. |
43 |
|
44 |
module simulation |
45 |
use definitions |
46 |
use neighborLists |
47 |
use force_globals |
48 |
use vector_class |
49 |
use atype_module |
50 |
use switcheroo |
51 |
#ifdef IS_MPI |
52 |
use mpiSimulation |
53 |
#endif |
54 |
|
55 |
implicit none |
56 |
PRIVATE |
57 |
|
58 |
#define __FORTRAN90 |
59 |
#include "brains/fSimulation.h" |
60 |
#include "UseTheForce/fSwitchingFunction.h" |
61 |
|
62 |
type (simtype), public, save :: thisSim |
63 |
|
64 |
logical, save :: simulation_setup_complete = .false. |
65 |
|
66 |
integer, public, save :: nLocal, nGlobal |
67 |
integer, public, save :: nGroups, nGroupGlobal |
68 |
integer, public, save :: nExcludes_Global = 0 |
69 |
integer, public, save :: nExcludes_Local = 0 |
70 |
integer, allocatable, dimension(:,:), public :: excludesLocal |
71 |
integer, allocatable, dimension(:), public :: excludesGlobal |
72 |
integer, allocatable, dimension(:), public :: molMembershipList |
73 |
integer, allocatable, dimension(:), public :: groupListRow |
74 |
integer, allocatable, dimension(:), public :: groupStartRow |
75 |
integer, allocatable, dimension(:), public :: groupListCol |
76 |
integer, allocatable, dimension(:), public :: groupStartCol |
77 |
integer, allocatable, dimension(:), public :: groupListLocal |
78 |
integer, allocatable, dimension(:), public :: groupStartLocal |
79 |
integer, allocatable, dimension(:), public :: nSkipsForAtom |
80 |
integer, allocatable, dimension(:,:), public :: skipsForAtom |
81 |
real(kind=dp), allocatable, dimension(:), public :: mfactRow |
82 |
real(kind=dp), allocatable, dimension(:), public :: mfactCol |
83 |
real(kind=dp), allocatable, dimension(:), public :: mfactLocal |
84 |
|
85 |
real(kind=dp), public, dimension(3,3), save :: Hmat, HmatInv |
86 |
logical, public, save :: boxIsOrthorhombic |
87 |
|
88 |
public :: SimulationSetup |
89 |
public :: getNlocal |
90 |
public :: setBox |
91 |
public :: getDielect |
92 |
public :: SimUsesPBC |
93 |
|
94 |
public :: SimUsesDirectionalAtoms |
95 |
public :: SimUsesLennardJones |
96 |
public :: SimUsesElectrostatics |
97 |
public :: SimUsesCharges |
98 |
public :: SimUsesDipoles |
99 |
public :: SimUsesSticky |
100 |
public :: SimUsesStickyPower |
101 |
public :: SimUsesGayBerne |
102 |
public :: SimUsesEAM |
103 |
public :: SimUsesShapes |
104 |
public :: SimUsesFLARB |
105 |
public :: SimUsesRF |
106 |
public :: SimRequiresPrepairCalc |
107 |
public :: SimRequiresPostpairCalc |
108 |
|
109 |
|
110 |
contains |
111 |
|
112 |
subroutine SimulationSetup(setThisSim, CnGlobal, CnLocal, c_idents, & |
113 |
CnLocalExcludes, CexcludesLocal, CnGlobalExcludes, CexcludesGlobal, & |
114 |
CmolMembership, Cmfact, CnGroups, CglobalGroupMembership, & |
115 |
status) |
116 |
|
117 |
type (simtype) :: setThisSim |
118 |
integer, intent(inout) :: CnGlobal, CnLocal |
119 |
integer, dimension(CnLocal),intent(inout) :: c_idents |
120 |
|
121 |
integer :: CnLocalExcludes |
122 |
integer, dimension(2,CnLocalExcludes), intent(in) :: CexcludesLocal |
123 |
integer :: CnGlobalExcludes |
124 |
integer, dimension(CnGlobalExcludes), intent(in) :: CexcludesGlobal |
125 |
integer, dimension(CnGlobal),intent(in) :: CmolMembership |
126 |
!! Result status, success = 0, status = -1 |
127 |
integer, intent(out) :: status |
128 |
integer :: i, j, me, thisStat, alloc_stat, myNode, id1, id2 |
129 |
integer :: ia |
130 |
|
131 |
!! mass factors used for molecular cutoffs |
132 |
real ( kind = dp ), dimension(CnLocal) :: Cmfact |
133 |
integer, intent(in):: CnGroups |
134 |
integer, dimension(CnGlobal), intent(in):: CglobalGroupMembership |
135 |
integer :: maxSkipsForAtom, glPointer |
136 |
|
137 |
#ifdef IS_MPI |
138 |
integer, allocatable, dimension(:) :: c_idents_Row |
139 |
integer, allocatable, dimension(:) :: c_idents_Col |
140 |
integer :: nAtomsInRow, nGroupsInRow, aid |
141 |
integer :: nAtomsInCol, nGroupsInCol, gid |
142 |
#endif |
143 |
|
144 |
simulation_setup_complete = .false. |
145 |
status = 0 |
146 |
|
147 |
! copy C struct into fortran type |
148 |
|
149 |
nLocal = CnLocal |
150 |
nGlobal = CnGlobal |
151 |
nGroups = CnGroups |
152 |
|
153 |
thisSim = setThisSim |
154 |
|
155 |
nExcludes_Global = CnGlobalExcludes |
156 |
nExcludes_Local = CnLocalExcludes |
157 |
|
158 |
call InitializeForceGlobals(nLocal, thisStat) |
159 |
if (thisStat /= 0) then |
160 |
write(default_error,*) "SimSetup: InitializeForceGlobals error" |
161 |
status = -1 |
162 |
return |
163 |
endif |
164 |
|
165 |
call InitializeSimGlobals(thisStat) |
166 |
if (thisStat /= 0) then |
167 |
write(default_error,*) "SimSetup: InitializeSimGlobals error" |
168 |
status = -1 |
169 |
return |
170 |
endif |
171 |
|
172 |
#ifdef IS_MPI |
173 |
! We can only set up forces if mpiSimulation has been setup. |
174 |
if (.not. isMPISimSet()) then |
175 |
write(default_error,*) "MPI is not set" |
176 |
status = -1 |
177 |
return |
178 |
endif |
179 |
nAtomsInRow = getNatomsInRow(plan_atom_row) |
180 |
nAtomsInCol = getNatomsInCol(plan_atom_col) |
181 |
nGroupsInRow = getNgroupsInRow(plan_group_row) |
182 |
nGroupsInCol = getNgroupsInCol(plan_group_col) |
183 |
mynode = getMyNode() |
184 |
|
185 |
allocate(c_idents_Row(nAtomsInRow),stat=alloc_stat) |
186 |
if (alloc_stat /= 0 ) then |
187 |
status = -1 |
188 |
return |
189 |
endif |
190 |
|
191 |
allocate(c_idents_Col(nAtomsInCol),stat=alloc_stat) |
192 |
if (alloc_stat /= 0 ) then |
193 |
status = -1 |
194 |
return |
195 |
endif |
196 |
|
197 |
call gather(c_idents, c_idents_Row, plan_atom_row) |
198 |
call gather(c_idents, c_idents_Col, plan_atom_col) |
199 |
|
200 |
do i = 1, nAtomsInRow |
201 |
me = getFirstMatchingElement(atypes, "c_ident", c_idents_Row(i)) |
202 |
atid_Row(i) = me |
203 |
enddo |
204 |
|
205 |
do i = 1, nAtomsInCol |
206 |
me = getFirstMatchingElement(atypes, "c_ident", c_idents_Col(i)) |
207 |
atid_Col(i) = me |
208 |
enddo |
209 |
|
210 |
!! free temporary ident arrays |
211 |
if (allocated(c_idents_Col)) then |
212 |
deallocate(c_idents_Col) |
213 |
end if |
214 |
if (allocated(c_idents_Row)) then |
215 |
deallocate(c_idents_Row) |
216 |
endif |
217 |
|
218 |
#endif |
219 |
|
220 |
#ifdef IS_MPI |
221 |
allocate(groupStartRow(nGroupsInRow+1),stat=alloc_stat) |
222 |
if (alloc_stat /= 0 ) then |
223 |
status = -1 |
224 |
return |
225 |
endif |
226 |
allocate(groupStartCol(nGroupsInCol+1),stat=alloc_stat) |
227 |
if (alloc_stat /= 0 ) then |
228 |
status = -1 |
229 |
return |
230 |
endif |
231 |
allocate(groupListRow(nAtomsInRow),stat=alloc_stat) |
232 |
if (alloc_stat /= 0 ) then |
233 |
status = -1 |
234 |
return |
235 |
endif |
236 |
allocate(groupListCol(nAtomsInCol),stat=alloc_stat) |
237 |
if (alloc_stat /= 0 ) then |
238 |
status = -1 |
239 |
return |
240 |
endif |
241 |
allocate(mfactRow(nAtomsInRow),stat=alloc_stat) |
242 |
if (alloc_stat /= 0 ) then |
243 |
status = -1 |
244 |
return |
245 |
endif |
246 |
allocate(mfactCol(nAtomsInCol),stat=alloc_stat) |
247 |
if (alloc_stat /= 0 ) then |
248 |
status = -1 |
249 |
return |
250 |
endif |
251 |
allocate(mfactLocal(nLocal),stat=alloc_stat) |
252 |
if (alloc_stat /= 0 ) then |
253 |
status = -1 |
254 |
return |
255 |
endif |
256 |
|
257 |
glPointer = 1 |
258 |
|
259 |
do i = 1, nGroupsInRow |
260 |
|
261 |
gid = GroupRowToGlobal(i) |
262 |
groupStartRow(i) = glPointer |
263 |
|
264 |
do j = 1, nAtomsInRow |
265 |
aid = AtomRowToGlobal(j) |
266 |
if (CglobalGroupMembership(aid) .eq. gid) then |
267 |
groupListRow(glPointer) = j |
268 |
glPointer = glPointer + 1 |
269 |
endif |
270 |
enddo |
271 |
enddo |
272 |
groupStartRow(nGroupsInRow+1) = nAtomsInRow + 1 |
273 |
|
274 |
glPointer = 1 |
275 |
|
276 |
do i = 1, nGroupsInCol |
277 |
|
278 |
gid = GroupColToGlobal(i) |
279 |
groupStartCol(i) = glPointer |
280 |
|
281 |
do j = 1, nAtomsInCol |
282 |
aid = AtomColToGlobal(j) |
283 |
if (CglobalGroupMembership(aid) .eq. gid) then |
284 |
groupListCol(glPointer) = j |
285 |
glPointer = glPointer + 1 |
286 |
endif |
287 |
enddo |
288 |
enddo |
289 |
groupStartCol(nGroupsInCol+1) = nAtomsInCol + 1 |
290 |
|
291 |
mfactLocal = Cmfact |
292 |
|
293 |
call gather(mfactLocal, mfactRow, plan_atom_row) |
294 |
call gather(mfactLocal, mfactCol, plan_atom_col) |
295 |
|
296 |
if (allocated(mfactLocal)) then |
297 |
deallocate(mfactLocal) |
298 |
end if |
299 |
#else |
300 |
allocate(groupStartRow(nGroups+1),stat=alloc_stat) |
301 |
if (alloc_stat /= 0 ) then |
302 |
status = -1 |
303 |
return |
304 |
endif |
305 |
allocate(groupStartCol(nGroups+1),stat=alloc_stat) |
306 |
if (alloc_stat /= 0 ) then |
307 |
status = -1 |
308 |
return |
309 |
endif |
310 |
allocate(groupListRow(nLocal),stat=alloc_stat) |
311 |
if (alloc_stat /= 0 ) then |
312 |
status = -1 |
313 |
return |
314 |
endif |
315 |
allocate(groupListCol(nLocal),stat=alloc_stat) |
316 |
if (alloc_stat /= 0 ) then |
317 |
status = -1 |
318 |
return |
319 |
endif |
320 |
allocate(mfactRow(nLocal),stat=alloc_stat) |
321 |
if (alloc_stat /= 0 ) then |
322 |
status = -1 |
323 |
return |
324 |
endif |
325 |
allocate(mfactCol(nLocal),stat=alloc_stat) |
326 |
if (alloc_stat /= 0 ) then |
327 |
status = -1 |
328 |
return |
329 |
endif |
330 |
allocate(mfactLocal(nLocal),stat=alloc_stat) |
331 |
if (alloc_stat /= 0 ) then |
332 |
status = -1 |
333 |
return |
334 |
endif |
335 |
|
336 |
glPointer = 1 |
337 |
do i = 1, nGroups |
338 |
groupStartRow(i) = glPointer |
339 |
groupStartCol(i) = glPointer |
340 |
do j = 1, nLocal |
341 |
if (CglobalGroupMembership(j) .eq. i) then |
342 |
groupListRow(glPointer) = j |
343 |
groupListCol(glPointer) = j |
344 |
glPointer = glPointer + 1 |
345 |
endif |
346 |
enddo |
347 |
enddo |
348 |
groupStartRow(nGroups+1) = nLocal + 1 |
349 |
groupStartCol(nGroups+1) = nLocal + 1 |
350 |
|
351 |
do i = 1, nLocal |
352 |
mfactRow(i) = Cmfact(i) |
353 |
mfactCol(i) = Cmfact(i) |
354 |
end do |
355 |
|
356 |
#endif |
357 |
|
358 |
|
359 |
! We build the local atid's for both mpi and nonmpi |
360 |
do i = 1, nLocal |
361 |
|
362 |
me = getFirstMatchingElement(atypes, "c_ident", c_idents(i)) |
363 |
atid(i) = me |
364 |
|
365 |
enddo |
366 |
|
367 |
do i = 1, nExcludes_Local |
368 |
excludesLocal(1,i) = CexcludesLocal(1,i) |
369 |
excludesLocal(2,i) = CexcludesLocal(2,i) |
370 |
enddo |
371 |
|
372 |
#ifdef IS_MPI |
373 |
allocate(nSkipsForAtom(nAtomsInRow), stat=alloc_stat) |
374 |
#else |
375 |
allocate(nSkipsForAtom(nLocal), stat=alloc_stat) |
376 |
#endif |
377 |
if (alloc_stat /= 0 ) then |
378 |
thisStat = -1 |
379 |
write(*,*) 'Could not allocate nSkipsForAtom array' |
380 |
return |
381 |
endif |
382 |
|
383 |
maxSkipsForAtom = 0 |
384 |
#ifdef IS_MPI |
385 |
do j = 1, nAtomsInRow |
386 |
#else |
387 |
do j = 1, nLocal |
388 |
#endif |
389 |
nSkipsForAtom(j) = 0 |
390 |
#ifdef IS_MPI |
391 |
id1 = AtomRowToGlobal(j) |
392 |
#else |
393 |
id1 = j |
394 |
#endif |
395 |
do i = 1, nExcludes_Local |
396 |
if (excludesLocal(1,i) .eq. id1 ) then |
397 |
nSkipsForAtom(j) = nSkipsForAtom(j) + 1 |
398 |
|
399 |
if (nSkipsForAtom(j) .gt. maxSkipsForAtom) then |
400 |
maxSkipsForAtom = nSkipsForAtom(j) |
401 |
endif |
402 |
endif |
403 |
if (excludesLocal(2,i) .eq. id1 ) then |
404 |
nSkipsForAtom(j) = nSkipsForAtom(j) + 1 |
405 |
|
406 |
if (nSkipsForAtom(j) .gt. maxSkipsForAtom) then |
407 |
maxSkipsForAtom = nSkipsForAtom(j) |
408 |
endif |
409 |
endif |
410 |
end do |
411 |
enddo |
412 |
|
413 |
#ifdef IS_MPI |
414 |
allocate(skipsForAtom(nAtomsInRow, maxSkipsForAtom), stat=alloc_stat) |
415 |
#else |
416 |
allocate(skipsForAtom(nLocal, maxSkipsForAtom), stat=alloc_stat) |
417 |
#endif |
418 |
if (alloc_stat /= 0 ) then |
419 |
write(*,*) 'Could not allocate skipsForAtom array' |
420 |
return |
421 |
endif |
422 |
|
423 |
#ifdef IS_MPI |
424 |
do j = 1, nAtomsInRow |
425 |
#else |
426 |
do j = 1, nLocal |
427 |
#endif |
428 |
nSkipsForAtom(j) = 0 |
429 |
#ifdef IS_MPI |
430 |
id1 = AtomRowToGlobal(j) |
431 |
#else |
432 |
id1 = j |
433 |
#endif |
434 |
do i = 1, nExcludes_Local |
435 |
if (excludesLocal(1,i) .eq. id1 ) then |
436 |
nSkipsForAtom(j) = nSkipsForAtom(j) + 1 |
437 |
! exclude lists have global ID's so this line is |
438 |
! the same in MPI and non-MPI |
439 |
id2 = excludesLocal(2,i) |
440 |
skipsForAtom(j, nSkipsForAtom(j)) = id2 |
441 |
endif |
442 |
if (excludesLocal(2, i) .eq. id1 ) then |
443 |
nSkipsForAtom(j) = nSkipsForAtom(j) + 1 |
444 |
! exclude lists have global ID's so this line is |
445 |
! the same in MPI and non-MPI |
446 |
id2 = excludesLocal(1,i) |
447 |
skipsForAtom(j, nSkipsForAtom(j)) = id2 |
448 |
endif |
449 |
end do |
450 |
enddo |
451 |
|
452 |
do i = 1, nExcludes_Global |
453 |
excludesGlobal(i) = CexcludesGlobal(i) |
454 |
enddo |
455 |
|
456 |
do i = 1, nGlobal |
457 |
molMemberShipList(i) = CmolMembership(i) |
458 |
enddo |
459 |
|
460 |
if (status == 0) simulation_setup_complete = .true. |
461 |
|
462 |
end subroutine SimulationSetup |
463 |
|
464 |
subroutine setBox(cHmat, cHmatInv, cBoxIsOrthorhombic) |
465 |
real(kind=dp), dimension(3,3) :: cHmat, cHmatInv |
466 |
integer :: cBoxIsOrthorhombic |
467 |
integer :: smallest, status, i |
468 |
|
469 |
Hmat = cHmat |
470 |
HmatInv = cHmatInv |
471 |
if (cBoxIsOrthorhombic .eq. 0 ) then |
472 |
boxIsOrthorhombic = .false. |
473 |
else |
474 |
boxIsOrthorhombic = .true. |
475 |
endif |
476 |
|
477 |
return |
478 |
end subroutine setBox |
479 |
|
480 |
function getDielect() result(dielect) |
481 |
real( kind = dp ) :: dielect |
482 |
dielect = thisSim%dielect |
483 |
end function getDielect |
484 |
|
485 |
function SimUsesPBC() result(doesit) |
486 |
logical :: doesit |
487 |
doesit = thisSim%SIM_uses_PBC |
488 |
end function SimUsesPBC |
489 |
|
490 |
function SimUsesDirectionalAtoms() result(doesit) |
491 |
logical :: doesit |
492 |
doesit = thisSim%SIM_uses_dipoles .or. thisSim%SIM_uses_Sticky .or. & |
493 |
thisSim%SIM_uses_StickyPower .or. & |
494 |
thisSim%SIM_uses_GayBerne .or. thisSim%SIM_uses_Shapes |
495 |
end function SimUsesDirectionalAtoms |
496 |
|
497 |
function SimUsesLennardJones() result(doesit) |
498 |
logical :: doesit |
499 |
doesit = thisSim%SIM_uses_LennardJones |
500 |
end function SimUsesLennardJones |
501 |
|
502 |
function SimUsesElectrostatics() result(doesit) |
503 |
logical :: doesit |
504 |
doesit = thisSim%SIM_uses_Electrostatics |
505 |
end function SimUsesElectrostatics |
506 |
|
507 |
function SimUsesCharges() result(doesit) |
508 |
logical :: doesit |
509 |
doesit = thisSim%SIM_uses_Charges |
510 |
end function SimUsesCharges |
511 |
|
512 |
function SimUsesDipoles() result(doesit) |
513 |
logical :: doesit |
514 |
doesit = thisSim%SIM_uses_Dipoles |
515 |
end function SimUsesDipoles |
516 |
|
517 |
function SimUsesSticky() result(doesit) |
518 |
logical :: doesit |
519 |
doesit = thisSim%SIM_uses_Sticky |
520 |
end function SimUsesSticky |
521 |
|
522 |
function SimUsesStickyPower() result(doesit) |
523 |
logical :: doesit |
524 |
doesit = thisSim%SIM_uses_StickyPower |
525 |
end function SimUsesStickyPower |
526 |
|
527 |
function SimUsesGayBerne() result(doesit) |
528 |
logical :: doesit |
529 |
doesit = thisSim%SIM_uses_GayBerne |
530 |
end function SimUsesGayBerne |
531 |
|
532 |
function SimUsesEAM() result(doesit) |
533 |
logical :: doesit |
534 |
doesit = thisSim%SIM_uses_EAM |
535 |
end function SimUsesEAM |
536 |
|
537 |
function SimUsesShapes() result(doesit) |
538 |
logical :: doesit |
539 |
doesit = thisSim%SIM_uses_Shapes |
540 |
end function SimUsesShapes |
541 |
|
542 |
function SimUsesFLARB() result(doesit) |
543 |
logical :: doesit |
544 |
doesit = thisSim%SIM_uses_FLARB |
545 |
end function SimUsesFLARB |
546 |
|
547 |
function SimUsesRF() result(doesit) |
548 |
logical :: doesit |
549 |
doesit = thisSim%SIM_uses_RF |
550 |
end function SimUsesRF |
551 |
|
552 |
function SimRequiresPrepairCalc() result(doesit) |
553 |
logical :: doesit |
554 |
doesit = thisSim%SIM_uses_EAM |
555 |
end function SimRequiresPrepairCalc |
556 |
|
557 |
function SimRequiresPostpairCalc() result(doesit) |
558 |
logical :: doesit |
559 |
doesit = thisSim%SIM_uses_RF |
560 |
end function SimRequiresPostpairCalc |
561 |
|
562 |
subroutine InitializeSimGlobals(thisStat) |
563 |
integer, intent(out) :: thisStat |
564 |
integer :: alloc_stat |
565 |
|
566 |
thisStat = 0 |
567 |
|
568 |
call FreeSimGlobals() |
569 |
|
570 |
allocate(excludesLocal(2,nExcludes_Local), stat=alloc_stat) |
571 |
if (alloc_stat /= 0 ) then |
572 |
thisStat = -1 |
573 |
return |
574 |
endif |
575 |
|
576 |
allocate(excludesGlobal(nExcludes_Global), stat=alloc_stat) |
577 |
if (alloc_stat /= 0 ) then |
578 |
thisStat = -1 |
579 |
return |
580 |
endif |
581 |
|
582 |
allocate(molMembershipList(nGlobal), stat=alloc_stat) |
583 |
if (alloc_stat /= 0 ) then |
584 |
thisStat = -1 |
585 |
return |
586 |
endif |
587 |
|
588 |
end subroutine InitializeSimGlobals |
589 |
|
590 |
subroutine FreeSimGlobals() |
591 |
|
592 |
!We free in the opposite order in which we allocate in. |
593 |
|
594 |
if (allocated(skipsForAtom)) deallocate(skipsForAtom) |
595 |
if (allocated(nSkipsForAtom)) deallocate(nSkipsForAtom) |
596 |
if (allocated(mfactLocal)) deallocate(mfactLocal) |
597 |
if (allocated(mfactCol)) deallocate(mfactCol) |
598 |
if (allocated(mfactRow)) deallocate(mfactRow) |
599 |
if (allocated(groupListCol)) deallocate(groupListCol) |
600 |
if (allocated(groupListRow)) deallocate(groupListRow) |
601 |
if (allocated(groupStartCol)) deallocate(groupStartCol) |
602 |
if (allocated(groupStartRow)) deallocate(groupStartRow) |
603 |
if (allocated(molMembershipList)) deallocate(molMembershipList) |
604 |
if (allocated(excludesGlobal)) deallocate(excludesGlobal) |
605 |
if (allocated(excludesLocal)) deallocate(excludesLocal) |
606 |
|
607 |
end subroutine FreeSimGlobals |
608 |
|
609 |
pure function getNlocal() result(n) |
610 |
integer :: n |
611 |
n = nLocal |
612 |
end function getNlocal |
613 |
|
614 |
end module simulation |