ViewVC Help
View File | Revision Log | Show Annotations | View Changeset | Root Listing
root/group/trunk/OOPSE_old/src/mdtools/libmdCode/forceGlobals.F90
(Generate patch)

Comparing trunk/OOPSE_old/src/mdtools/libmdCode/forceGlobals.F90 (file contents):
Revision 324 by gezelter, Wed Mar 12 16:38:17 2003 UTC vs.
Revision 325 by gezelter, Wed Mar 12 19:10:54 2003 UTC

# Line 10 | Line 10 | module forceGlobals
10      
11    logical, save :: atype_vector_initialized = .false.
12    logical, save :: ff_initialized = .false.
13 –
13    
15 – #ifdef IS_MPI
16 –  real( kind = dp ), allocatable, dimension(:,:) :: q_Row
17 –  real( kind = dp ), allocatable, dimension(:,:) :: q_Col
18 –  real( kind = dp ), allocatable, dimension(:,:) :: u_l_Row
19 –  real( kind = dp ), allocatable, dimension(:,:) :: u_l_Col
20 –  real( kind = dp ), allocatable, dimension(:,:) :: A_Row
21 –  real( kind = dp ), allocatable, dimension(:,:) :: A_Col
22 –  
23 –  real( kind = dp ), allocatable, dimension(:) :: pot_Row
24 –  real( kind = dp ), allocatable, dimension(:) :: pot_Col
25 –  real( kind = dp ), allocatable, dimension(:) :: pot_Temp
26 –  real( kind = dp ), allocatable, dimension(:,:) :: f_Row
27 –  real( kind = dp ), allocatable, dimension(:,:) :: f_Col
28 –  real( kind = dp ), allocatable, dimension(:,:) :: f_Temp
29 –  real( kind = dp ), allocatable, dimension(:,:) :: t_Row
30 –  real( kind = dp ), allocatable, dimension(:,:) :: t_Col
31 –  real( kind = dp ), allocatable, dimension(:,:) :: t_Temp
32 –  integer, allocatable, dimension(:) :: atid_Row
33 –  integer, allocatable, dimension(:) :: atid_Col
34 – #else
35 –  integer, allocatable, dimension(:) :: atid
36 – #endif
37 –  
14    real(kind = dp) :: pot = 0.0_dp
15    real(kind = dp), dimension(9) :: tau_Temp = 0.0_dp
16    real(kind = dp) :: virial_Temp = 0.0_dp
# Line 117 | Line 93 | contains
93    end subroutine new_atype
94  
95    
96 <  subroutine init_FF(nComponents, c_idents, nExcludes, excludesLocal, status)
97 <    !! Number of components in c_idents array
122 <    integer, intent(inout) :: nComponents
123 <    !! Array of identities nComponents long corresponding to
124 <    !! ljatype ident.
125 <    integer, dimension(nComponents),intent(inout) :: c_idents
126 <    integer :: nExcludes
127 <    integer, dimension(nExcludes),intent(inout) :: excludesLocal
96 >  subroutine init_FF(status)
97 >
98      !!  Result status, success = 0, error = -1
99 <    integer, intent(out) :: status    
100 <    integer :: i, me, thisStat
131 <    integer :: myNode, alloc_stat
99 >    integer, intent(out) :: status
100 >    integer :: thisStat = 0
101  
133 – #ifdef IS_MPI
134 –    integer, allocatable, dimension(:) :: c_idents_Row
135 –    integer, allocatable, dimension(:) :: c_idents_Col
136 –    integer :: nrow
137 –    integer :: ncol
138 – #endif
139 –
140 –    status = 0
102  
142 –
143 – #ifdef IS_MPI
144 –    ! We can only set up forces if mpiSimulation has been setup.
145 –    if (.not. isMPISimSet()) then
146 –       write(default_error,*) "MPI is not set"
147 –       status = -1
148 –       return
149 –    endif
150 –    nrow = getNrow(plan_row)
151 –    ncol = getNcol(plan_col)
152 –    mynode = getMyNode()
153 –    
154 –    allocate(c_idents_Row(nrow),stat=alloc_stat)
155 –    if (alloc_stat /= 0 ) then
156 –       status = -1
157 –       return
158 –    endif
159 –
160 –    allocate(c_idents_Col(ncol),stat=alloc_stat)
161 –    if (alloc_stat /= 0 ) then
162 –       status = -1
163 –       return
164 –    endif
165 –
166 –    call gather(c_idents, c_idents_Row, plan_row)
167 –    call gather(c_idents, c_idents_Col, plan_col)
168 –
169 –    allocate(atid_Row(nrow),stat=alloc_stat)
170 –    if (alloc_stat /= 0 ) then
171 –       status = -1
172 –       return
173 –    endif
174 –
175 –    allocate(atid_Col(ncol),stat=alloc_stat)
176 –    if (alloc_stat /= 0 ) then
177 –       status = -1
178 –       return
179 –    endif
180 –
181 –    do i = 1, nrow
182 –       me = getFirstMatchingElement(atypes, "c_ident", c_idents_Row(i))
183 –       atid_Row(i) = me
184 –    enddo
185 –
186 –    do i = 1, ncol
187 –       me = getFirstMatchingElement(atypes, "c_ident", c_idents_Col(i))
188 –       atid_Col(i) = me
189 –    enddo
190 –
191 –    !! free temporary ident arrays
192 –    if (allocated(c_idents_Col)) then
193 –       deallocate(c_idents_Col)
194 –    end if
195 –    if (allocated(c_idents_Row)) then
196 –       deallocate(c_idents_Row)
197 –    endif
198 –    
199 – #else
200 –    do i = 1, nComponents
201 –
202 –       me = getFirstMatchingElement(atypes, "c_ident", c_idents(i))
203 –       atid(i) = me
204 –
205 –    enddo
206 – #endif
207 –
103      call initForce_Modules(thisStat)
104      if (thisStat /= 0) then
105         status = -1
106         return
107      endif
108      
214 –    !! Create neighbor lists
215 –    call expandList(thisStat)
216 –    if (thisStat /= 0) then
217 –       status = -1
218 –       return
219 –    endif
109      
221 –    call setupGlobals(thisStat)
222 –    if (thisStat /= 0) then
223 –       status = -1
224 –       return
225 –    endif
226 –    
110      ff_initialized = .true.
111      
112      
113    end subroutine init_FF
114    
232 –  subroutine setupGlobals(thisStat)
233 –    integer, intent(out) :: thisStat
234 –    integer :: nrow
235 –    integer :: ncol
236 –    integer :: nlocal
237 –    integer :: ndim = 3
238 –    integer :: alloc_stat
115  
240 –    thisStat = 0
116  
242 – #ifdef IS_MPI
243 –    nrow = getNrow(plan_row)
244 –    ncol = getNcol(plan_col)
245 – #endif
246 –    nlocal = getNlocal()
117  
248 –    call freeGlobals()
118  
250 – #ifdef IS_MPI
251 –
252 –    allocate(q_Row(ndim,nrow),stat=alloc_stat)
253 –    if (alloc_stat /= 0 ) then
254 –       thisStat = 0
255 –       return
256 –    endif
257 –    
258 –    
259 –    allocate(q_Col(ndim,ncol),stat=alloc_stat)
260 –    if (alloc_stat /= 0 ) then
261 –       thisStat = 0
262 –       return
263 –    endif
264 –    
265 –    
266 –    allocate(u_l_Row(ndim,nrow),stat=alloc_stat)
267 –    if (alloc_stat /= 0 ) then
268 –       thisStat = 0
269 –       return
270 –    endif
271 –    
272 –    allocate(u_l_Col(ndim,ncol),stat=alloc_stat)
273 –    if (alloc_stat /= 0 ) then
274 –       thisStat = 0
275 –       return
276 –    endif
277 –    
278 –
279 –    allocate(A_row(9,nrow),stat=alloc_stat)
280 –    if (alloc_stat /= 0 ) then
281 –       thisStat = 0
282 –       return
283 –    endif
284 –    
285 –    
286 –    allocate(A_Col(9,ncol),stat=alloc_stat)
287 –    if (alloc_stat /= 0 ) then
288 –       thisStat = 0
289 –       return
290 –    endif
291 –    
292 –
293 –    allocate(pot_row(nrow),stat=alloc_stat)
294 –    if (alloc_stat /= 0 ) then
295 –       thisStat = 0
296 –       return
297 –    endif
298 –    
299 –    allocate(pot_Col(ncol),stat=alloc_stat)
300 –    if (alloc_stat /= 0 ) then
301 –       thisStat = 0
302 –       return
303 –    endif
304 –
305 –    allocate(pot_Temp(nlocal),stat=alloc_stat)
306 –    if (alloc_stat /= 0 ) then
307 –       thisStat = 0
308 –       return
309 –    endif
310 –    
311 –    allocate(f_Row(ndim,nrow),stat=alloc_stat)
312 –    if (alloc_stat /= 0 ) then
313 –       thisStat = 0
314 –       return
315 –    endif
316 –    
317 –    allocate(f_Col(ndim,ncol),stat=alloc_stat)
318 –    if (alloc_stat /= 0 ) then
319 –       thisStat = 0
320 –       return
321 –    endif
322 –    
323 –    allocate(f_Temp(ndim,nlocal),stat=alloc_stat)
324 –    if (alloc_stat /= 0 ) then
325 –       thisStat = 0
326 –       return
327 –    endif
328 –    
329 –    allocate(t_Row(ndim,nrow),stat=alloc_stat)
330 –    if (alloc_stat /= 0 ) then
331 –       thisStat = 0
332 –       return
333 –    endif
334 –    
335 –    allocate(t_Col(ndim,ncol),stat=alloc_stat)
336 –    if (alloc_stat /= 0 ) then
337 –       thisStat = 0
338 –       return
339 –    endif
340 –
341 –    allocate(t_temp(ndim,nlocal),stat=alloc_stat)
342 –    if (alloc_stat /= 0 ) then
343 –       thisStat = 0
344 –       return
345 –    endif
346 –
347 –    allocate(atid_Row(nrow),stat=alloc_stat)
348 –    if (alloc_stat /= 0 ) then
349 –       thisStat = 0
350 –       return
351 –    endif
352 –
353 –    allocate(atid_Col(ncol),stat=alloc_stat)
354 –    if (alloc_stat /= 0 ) then
355 –       thisStat = 0
356 –       return
357 –    endif
358 –
359 – #else
360 –
361 –    allocate(atid(nlocal),stat=alloc_stat)
362 –    if (alloc_stat /= 0 ) then
363 –       thisStat = 0
364 –       return
365 –    end if
366 –
367 – #endif
368 –
369 –  end subroutine setupGlobals
119    
371 –  subroutine freeGlobals()
372 –
373 – !We free in the opposite order in which we allocate in.
374 – #ifdef IS_MPI
375 –
376 –    if (allocated(atid_Col))   deallocate(atid_Col)
377 –    if (allocated(atid_Row))   deallocate(atid_Row)
378 –    if (allocated(t_Temp))     deallocate(t_Temp)
379 –    if (allocated(t_Col))      deallocate(t_Col)
380 –    if (allocated(t_Row))      deallocate(t_Row)
381 –    if (allocated(f_Temp))     deallocate(f_Temp)
382 –    if (allocated(f_Col))      deallocate(f_Col)
383 –    if (allocated(f_Row))      deallocate(f_Row)
384 –    if (allocated(pot_Temp))   deallocate(pot_Temp)
385 –    if (allocated(pot_Col))    deallocate(pot_Col)
386 –    if (allocated(pot_Row))    deallocate(pot_Row)
387 –    if (allocated(A_Col))      deallocate(A_Col)
388 –    if (allocated(A_Row))      deallocate(A_Row)
389 –    if (allocated(u_l_Col))    deallocate(u_l_Col)
390 –    if (allocated(u_l_Row))    deallocate(u_l_Row)
391 –    if (allocated(q_Col))      deallocate(q_Col)
392 –    if (allocated(q_Row))      deallocate(q_Row)
393 –
394 – #else
395 –
396 –    if (allocated(atid))       deallocate(atid)
397 –
398 – #endif
399 –
400 –
401 –  end subroutine freeGlobals
402 –
403 –
404 –
405 –
406 –  
120    subroutine initForce_Modules(thisStat)
121      integer, intent(out) :: thisStat
122      integer :: my_status

Diff Legend

– Removed lines
+ Added lines
< Changed lines
> Changed lines