forked from slitvinov/packmol
-
Notifications
You must be signed in to change notification settings - Fork 0
/
feasyparallel.f
329 lines (242 loc) · 9.4 KB
/
feasyparallel.f
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280
281
282
283
284
285
286
287
288
289
290
291
292
293
294
295
296
297
298
299
300
301
302
303
304
305
306
307
308
309
310
311
312
313
314
315
316
317
318
319
320
321
322
323
324
325
326
327
328
329
c
c Written by Leandro Martínez, 2009-2011.
c Copyright (c) 2009-2011, Leandro Martínez, Jose Mario Martinez,
c Ernesto G. Birgin.
c
c This program is free software; you can redistribute it and/or
c modify it under the terms of the GNU General Public License
c as published by the Free Software Foundation; either version 2
c of the License, or (at your option) any later version.
c
c
c Subroutine that computes the function value
c
c
c
subroutine feasy(x,f)
implicit none
include 'sizes.i'
include 'molpa.i'
double precision v1(3), v2(3), v3(3)
double precision x(nn)
double precision f,fparc,fplus,farray(nbp**3)
double precision xtemp, ytemp, ztemp
double precision xbar, ybar, zbar
double precision beta, gama, teta
double precision ktemp,itemp, ftemp
double precision fresttmp, fdtmp, fpen(maxatom)
double precision flast
integer t1,t2,rate
integer apagar(maxatom)
integer i, j, k, l
integer ilugan, ilubar, icart, itype, imol, iatom, idatom,
+ iboxx, iboxy, iboxz, ifpen
integer tot_boxes,min_box,max_box,box_counter,nl
integer my_rank, num_proc, OMP_GET_THREAD_NUM
if (ntotmol .le. 4 ) then
call feasyseq(x,f)
return
end if
c Reset function value
f = 0.d0
frest = 0.d0
c call system_clock(t1,rate)
!$OMP PARALLEL PRIVATE(imol) DEFAULT (SHARED)
!$OMP DO SCHEDULE(GUIDED)
do imol=1,ntotmol
fpen(imol) = 0.d0
end do
!$OMP END DO
!$OMP END PARALLEL
c call system_clock(t2)
c ftime = ftime + real(t2-t1)/rate
c Reset boxes
call resetboxes(nboxes,latomfirst,latomfix)
c Transform baricenter and angles into cartesian coordinates
c Computes cartesian coordinates from vector x and coor
ilubar = 0
ilugan = ntotmol*3
icart = natfix
c call system_clock(t1,rate)
!$OMP PARALLEL PRIVATE(itype,imol,xbar,ybar,zbar,beta,gama,
!$OMP+teta,v1,v2,v3,idatom,iatom,icart,fplus,ilugan,ilubar,
!$OMP+fresttmp,ifpen) DEFAULT(SHARED)
do itype = 1, ntype
if(comptype(itype)) then
fresttmp = frest
!$OMP DO SCHEDULE(GUIDED)
do imol = 1, nmols(itype)
call compiluganbar(itype,imol,ilugan,ilubar)
xbar = x(ilubar + 1)
ybar = x(ilubar + 2)
zbar = x(ilubar + 3)
c Computing the rotation matrix
beta = x(ilugan+1)
gama = x(ilugan+2)
teta = x(ilugan+3)
call eulerrmat(beta,gama,teta,v1,v2,v3)
call comprindex(itype,imol,ifpen)
c Looping over the atoms of this molecule
idatom = idfirst(itype) - 1
do iatom = 1, natoms(itype)
call compicart(itype,imol,iatom,icart)
idatom = idatom + 1
c Computing the cartesian coordinates for this atom
call compcart(icart,xcart,
+ xbar,ybar,zbar,
+ coor(idatom,1),coor(idatom,2),coor(idatom,3),
+ v1,v2,v3)
c Adding to f the value relative to constraints for this atom
call comprest(xcart,restpars,
+ scale,scale2,
+ nratom,ityperest,iratom,
+ icart,fplus)
fpen(ifpen) = fpen(ifpen) + fplus
fresttmp = dmax1(fresttmp,fplus)
if(move) fatom(icart) = fatom(icart) + fplus
end do
end do
!$OMP END DO
!$OMP ATOMIC
frest = dmax1(frest,fresttmp)
end if
end do
!$OMP END PARALLEL
c call system_clock(t2)
c ftime = ftime + real(t2-t1)/rate
c Putting atoms in their boxes
do itype = 1, ntype
if(comptype(itype)) then
do imol = 1, nmols(itype)
idatom = idfirst(itype) - 1
do iatom = 1, natoms(itype)
if(.not.init1) then
call compicart(itype,imol,iatom,icart)
xtemp = xcart(icart,1) - sizemin(1)
ytemp = xcart(icart,2) - sizemin(2)
ztemp = xcart(icart,3) - sizemin(3)
iboxx = int(xtemp/boxl(1)) + 1
iboxy = int(ytemp/boxl(2)) + 1
iboxz = int(ztemp/boxl(3)) + 1
if(xtemp.le.0) iboxx = 1
if(ytemp.le.0) iboxy = 1
if(ztemp.le.0) iboxz = 1
if(iboxx.gt.nboxes(1)) iboxx = nboxes(1)
if(iboxy.gt.nboxes(2)) iboxy = nboxes(2)
if(iboxz.gt.nboxes(3)) iboxz = nboxes(3)
latomnext(icart) = latomfirst(iboxx,iboxy,iboxz)
latomfirst(iboxx,iboxy,iboxz) = icart
ibtype(icart) = itype
ibmol(icart) = imol
end if
end do
end do
end if
end do
c Summing the penalities
ftemp = 0.d0
do itype = 1, ntotmol
ftemp = ftemp + fpen(itype)
end do
f = f + ftemp
c ---
c Minimum distance function evaluation
fdist = 1.d20
tot_boxes = nboxes(1)*nboxes(2)*nboxes(3)
if (tot_boxes .gt. nbp**3) write (*,*) "ERROR"
if(.not. init1) then
c call system_clock(t1,rate)
!$OMP PARALLEL PRIVATE(my_rank,num_proc,min_box,max_box,i,j,k,icart,
!$OMP+fdtmp,box_counter,ktemp,nl,itemp,ftemp,flast) DEFAULT(SHARED)
ftemp = 0.d0
fdtmp = fdist
!$OMP DO SCHEDULE(GUIDED)
do box_counter = 1,tot_boxes
ktemp = dble(box_counter)/dble(nboxes(1)*nboxes(2))
call ceil(ktemp,k)
nl = box_counter - (k-1)*nboxes(1)*nboxes(2)
itemp = dble(nl)/dble(nboxes(2))
call ceil(itemp,i)
j = nl - (i-1)*nboxes(2)
icart = latomfirst(i,j,k)
do while ( icart .ne. 0 )
if(comptype(ibtype(icart))) then
c Vector that keeps the value for this atom
if(move) flast = ftemp
c Interactions inside box
ftemp = ftemp + fparc(icart,latomnext(icart),fdtmp)
c Interactions of boxes that share faces
ftemp = ftemp + fparc(icart,latomfirst(i+1,j,k),fdtmp)
ftemp = ftemp + fparc(icart,latomfirst(i,j+1,k),fdtmp)
ftemp = ftemp + fparc(icart,latomfirst(i,j,k+1),fdtmp)
c Interactions of boxes that share axes
ftemp = ftemp + fparc(icart,latomfirst(i+1,j+1,k),fdtmp)
ftemp = ftemp + fparc(icart,latomfirst(i+1,j,k+1),fdtmp)
ftemp = ftemp + fparc(icart,latomfirst(i+1,j-1,k),fdtmp)
ftemp = ftemp + fparc(icart,latomfirst(i+1,j,k-1),fdtmp)
ftemp = ftemp + fparc(icart,latomfirst(i,j+1,k+1),fdtmp)
ftemp = ftemp + fparc(icart,latomfirst(i,j+1,k-1),fdtmp)
c Interactions of boxes that share vertices
ftemp = ftemp + fparc(icart,latomfirst(i+1,j+1,k+1),
+ fdtmp)
ftemp = ftemp + fparc(icart,latomfirst(i+1,j+1,k-1),
+ fdtmp)
ftemp = ftemp + fparc(icart,latomfirst(i+1,j-1,k+1),
+ fdtmp)
ftemp = ftemp + fparc(icart,latomfirst(i+1,j-1,k-1),
+ fdtmp)
c If going to move bad molecules, update fatom
if(move) fatom(icart) = fatom(icart) + f - flast
end if
icart = latomnext(icart)
end do
farray(box_counter) = ftemp
ftemp = 0
end do
!$OMP END DO
!$OMP ATOMIC
fdist = dmin1(fdist,fdtmp)
!$OMP END PARALLEL
c call system_clock(t2)
c ftime = ftime + real(t2-t1)/rate
ftemp = 0.d0
do box_counter=1,tot_boxes
ftemp = ftemp + farray(box_counter)
end do
f = f + ftemp
end if
return
end
c
c Function that computes the main part of the objective function
c
double precision function fparc(icart,firstjcart,fdtmp)
c Dimensions
include 'sizes.i'
C SCALAR ARGUMENTS
integer icart,firstjcart
C OUTPUT
double precision fdtmp
C LOCAL SCALARS
integer jcart
double precision a1,a2,a3,datom
C COMMON BLOCK
include 'molpa.i'
fparc = 0.0d0
jcart = firstjcart
do while ( jcart .ne. 0 )
if(comptype(ibtype(jcart))) then
if(ibmol(icart).ne.ibmol(jcart).or.
+ ibtype(icart).ne.ibtype(jcart)) then
a1 = xcart(icart, 1)-xcart(jcart, 1)
a2 = xcart(icart, 2)-xcart(jcart, 2)
a3 = xcart(icart, 3)-xcart(jcart, 3)
datom = a1 * a1 + a2 * a2 + a3 * a3
a1 = dmin1(datom - dism2, 0.d0)
fparc = fparc + a1 * a1
fdtmp = dmin1(datom,fdtmp)
end if
end if
jcart = latomnext(jcart)
end do
end