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 |
!! doForces.F90 |
43 |
!! module doForces |
44 |
!! Calculates Long Range forces. |
45 |
|
46 |
!! @author Charles F. Vardeman II |
47 |
!! @author Matthew Meineke |
48 |
!! @version $Id: doForces.F90,v 1.86 2007-04-09 18:24:00 gezelter Exp $, $Date: 2007-04-09 18:24:00 $, $Name: not supported by cvs2svn $, $Revision: 1.86 $ |
49 |
|
50 |
|
51 |
module doForces |
52 |
use force_globals |
53 |
use simulation |
54 |
use definitions |
55 |
use atype_module |
56 |
use switcheroo |
57 |
use neighborLists |
58 |
use lj |
59 |
use sticky |
60 |
use electrostatic_module |
61 |
use gayberne |
62 |
use shapes |
63 |
use vector_class |
64 |
use eam |
65 |
use suttonchen |
66 |
use status |
67 |
#ifdef IS_MPI |
68 |
use mpiSimulation |
69 |
#endif |
70 |
|
71 |
implicit none |
72 |
PRIVATE |
73 |
|
74 |
#define __FORTRAN90 |
75 |
#include "UseTheForce/fCutoffPolicy.h" |
76 |
#include "UseTheForce/DarkSide/fInteractionMap.h" |
77 |
#include "UseTheForce/DarkSide/fElectrostaticSummationMethod.h" |
78 |
|
79 |
INTEGER, PARAMETER:: PREPAIR_LOOP = 1 |
80 |
INTEGER, PARAMETER:: PAIR_LOOP = 2 |
81 |
|
82 |
logical, save :: haveNeighborList = .false. |
83 |
logical, save :: haveSIMvariables = .false. |
84 |
logical, save :: haveSaneForceField = .false. |
85 |
logical, save :: haveInteractionHash = .false. |
86 |
logical, save :: haveGtypeCutoffMap = .false. |
87 |
logical, save :: haveDefaultCutoffs = .false. |
88 |
logical, save :: haveSkinThickness = .false. |
89 |
logical, save :: haveElectrostaticSummationMethod = .false. |
90 |
logical, save :: haveCutoffPolicy = .false. |
91 |
logical, save :: VisitCutoffsAfterComputing = .false. |
92 |
logical, save :: do_box_dipole = .false. |
93 |
|
94 |
logical, save :: FF_uses_DirectionalAtoms |
95 |
logical, save :: FF_uses_Dipoles |
96 |
logical, save :: FF_uses_GayBerne |
97 |
logical, save :: FF_uses_EAM |
98 |
logical, save :: FF_uses_SC |
99 |
logical, save :: FF_uses_MEAM |
100 |
|
101 |
|
102 |
logical, save :: SIM_uses_DirectionalAtoms |
103 |
logical, save :: SIM_uses_EAM |
104 |
logical, save :: SIM_uses_SC |
105 |
logical, save :: SIM_uses_MEAM |
106 |
logical, save :: SIM_requires_postpair_calc |
107 |
logical, save :: SIM_requires_prepair_calc |
108 |
logical, save :: SIM_uses_PBC |
109 |
logical, save :: SIM_uses_AtomicVirial |
110 |
|
111 |
integer, save :: electrostaticSummationMethod |
112 |
integer, save :: cutoffPolicy = TRADITIONAL_CUTOFF_POLICY |
113 |
|
114 |
real(kind=dp), save :: defaultRcut, defaultRsw, largestRcut |
115 |
real(kind=dp), save :: skinThickness |
116 |
logical, save :: defaultDoShift |
117 |
|
118 |
public :: init_FF |
119 |
public :: setCutoffs |
120 |
public :: cWasLame |
121 |
public :: setElectrostaticMethod |
122 |
public :: setBoxDipole |
123 |
public :: getBoxDipole |
124 |
public :: setCutoffPolicy |
125 |
public :: setSkinThickness |
126 |
public :: do_force_loop |
127 |
|
128 |
#ifdef PROFILE |
129 |
public :: getforcetime |
130 |
real, save :: forceTime = 0 |
131 |
real :: forceTimeInitial, forceTimeFinal |
132 |
integer :: nLoops |
133 |
#endif |
134 |
|
135 |
!! Variables for cutoff mapping and interaction mapping |
136 |
! Bit hash to determine pair-pair interactions. |
137 |
integer, dimension(:,:), allocatable :: InteractionHash |
138 |
real(kind=dp), dimension(:), allocatable :: atypeMaxCutoff |
139 |
real(kind=dp), dimension(:), allocatable, target :: groupMaxCutoffRow |
140 |
real(kind=dp), dimension(:), pointer :: groupMaxCutoffCol |
141 |
|
142 |
integer, dimension(:), allocatable, target :: groupToGtypeRow |
143 |
integer, dimension(:), pointer :: groupToGtypeCol => null() |
144 |
|
145 |
real(kind=dp), dimension(:), allocatable,target :: gtypeMaxCutoffRow |
146 |
real(kind=dp), dimension(:), pointer :: gtypeMaxCutoffCol |
147 |
type ::gtypeCutoffs |
148 |
real(kind=dp) :: rcut |
149 |
real(kind=dp) :: rcutsq |
150 |
real(kind=dp) :: rlistsq |
151 |
end type gtypeCutoffs |
152 |
type(gtypeCutoffs), dimension(:,:), allocatable :: gtypeCutoffMap |
153 |
|
154 |
real(kind=dp), dimension(3) :: boxDipole |
155 |
|
156 |
contains |
157 |
|
158 |
subroutine createInteractionHash() |
159 |
integer :: nAtypes |
160 |
integer :: i |
161 |
integer :: j |
162 |
integer :: iHash |
163 |
!! Test Types |
164 |
logical :: i_is_LJ |
165 |
logical :: i_is_Elect |
166 |
logical :: i_is_Sticky |
167 |
logical :: i_is_StickyP |
168 |
logical :: i_is_GB |
169 |
logical :: i_is_EAM |
170 |
logical :: i_is_Shape |
171 |
logical :: i_is_SC |
172 |
logical :: i_is_MEAM |
173 |
logical :: j_is_LJ |
174 |
logical :: j_is_Elect |
175 |
logical :: j_is_Sticky |
176 |
logical :: j_is_StickyP |
177 |
logical :: j_is_GB |
178 |
logical :: j_is_EAM |
179 |
logical :: j_is_Shape |
180 |
logical :: j_is_SC |
181 |
logical :: j_is_MEAM |
182 |
real(kind=dp) :: myRcut |
183 |
|
184 |
if (.not. associated(atypes)) then |
185 |
call handleError("doForces", "atypes was not present before call of createInteractionHash!") |
186 |
return |
187 |
endif |
188 |
|
189 |
nAtypes = getSize(atypes) |
190 |
|
191 |
if (nAtypes == 0) then |
192 |
call handleError("doForces", "nAtypes was zero during call of createInteractionHash!") |
193 |
return |
194 |
end if |
195 |
|
196 |
if (.not. allocated(InteractionHash)) then |
197 |
allocate(InteractionHash(nAtypes,nAtypes)) |
198 |
else |
199 |
deallocate(InteractionHash) |
200 |
allocate(InteractionHash(nAtypes,nAtypes)) |
201 |
endif |
202 |
|
203 |
if (.not. allocated(atypeMaxCutoff)) then |
204 |
allocate(atypeMaxCutoff(nAtypes)) |
205 |
else |
206 |
deallocate(atypeMaxCutoff) |
207 |
allocate(atypeMaxCutoff(nAtypes)) |
208 |
endif |
209 |
|
210 |
do i = 1, nAtypes |
211 |
call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ) |
212 |
call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect) |
213 |
call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky) |
214 |
call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP) |
215 |
call getElementProperty(atypes, i, "is_GayBerne", i_is_GB) |
216 |
call getElementProperty(atypes, i, "is_EAM", i_is_EAM) |
217 |
call getElementProperty(atypes, i, "is_Shape", i_is_Shape) |
218 |
call getElementProperty(atypes, i, "is_SC", i_is_SC) |
219 |
call getElementProperty(atypes, i, "is_MEAM", i_is_MEAM) |
220 |
|
221 |
do j = i, nAtypes |
222 |
|
223 |
iHash = 0 |
224 |
myRcut = 0.0_dp |
225 |
|
226 |
call getElementProperty(atypes, j, "is_LennardJones", j_is_LJ) |
227 |
call getElementProperty(atypes, j, "is_Electrostatic", j_is_Elect) |
228 |
call getElementProperty(atypes, j, "is_Sticky", j_is_Sticky) |
229 |
call getElementProperty(atypes, j, "is_StickyPower", j_is_StickyP) |
230 |
call getElementProperty(atypes, j, "is_GayBerne", j_is_GB) |
231 |
call getElementProperty(atypes, j, "is_EAM", j_is_EAM) |
232 |
call getElementProperty(atypes, j, "is_Shape", j_is_Shape) |
233 |
call getElementProperty(atypes, j, "is_SC", j_is_SC) |
234 |
call getElementProperty(atypes, j, "is_MEAM", j_is_MEAM) |
235 |
|
236 |
if (i_is_LJ .and. j_is_LJ) then |
237 |
iHash = ior(iHash, LJ_PAIR) |
238 |
endif |
239 |
|
240 |
if (i_is_Elect .and. j_is_Elect) then |
241 |
iHash = ior(iHash, ELECTROSTATIC_PAIR) |
242 |
endif |
243 |
|
244 |
if (i_is_Sticky .and. j_is_Sticky) then |
245 |
iHash = ior(iHash, STICKY_PAIR) |
246 |
endif |
247 |
|
248 |
if (i_is_StickyP .and. j_is_StickyP) then |
249 |
iHash = ior(iHash, STICKYPOWER_PAIR) |
250 |
endif |
251 |
|
252 |
if (i_is_EAM .and. j_is_EAM) then |
253 |
iHash = ior(iHash, EAM_PAIR) |
254 |
endif |
255 |
|
256 |
if (i_is_SC .and. j_is_SC) then |
257 |
iHash = ior(iHash, SC_PAIR) |
258 |
endif |
259 |
|
260 |
if (i_is_GB .and. j_is_GB) iHash = ior(iHash, GAYBERNE_PAIR) |
261 |
if (i_is_GB .and. j_is_LJ) iHash = ior(iHash, GAYBERNE_LJ) |
262 |
if (i_is_LJ .and. j_is_GB) iHash = ior(iHash, GAYBERNE_LJ) |
263 |
|
264 |
if (i_is_Shape .and. j_is_Shape) iHash = ior(iHash, SHAPE_PAIR) |
265 |
if (i_is_Shape .and. j_is_LJ) iHash = ior(iHash, SHAPE_LJ) |
266 |
if (i_is_LJ .and. j_is_Shape) iHash = ior(iHash, SHAPE_LJ) |
267 |
|
268 |
|
269 |
InteractionHash(i,j) = iHash |
270 |
InteractionHash(j,i) = iHash |
271 |
|
272 |
end do |
273 |
|
274 |
end do |
275 |
|
276 |
haveInteractionHash = .true. |
277 |
end subroutine createInteractionHash |
278 |
|
279 |
subroutine createGtypeCutoffMap() |
280 |
|
281 |
logical :: i_is_LJ |
282 |
logical :: i_is_Elect |
283 |
logical :: i_is_Sticky |
284 |
logical :: i_is_StickyP |
285 |
logical :: i_is_GB |
286 |
logical :: i_is_EAM |
287 |
logical :: i_is_Shape |
288 |
logical :: i_is_SC |
289 |
logical :: GtypeFound |
290 |
|
291 |
integer :: myStatus, nAtypes, i, j, istart, iend, jstart, jend |
292 |
integer :: n_in_i, me_i, ia, g, atom1, ja, n_in_j,me_j |
293 |
integer :: nGroupsInRow |
294 |
integer :: nGroupsInCol |
295 |
integer :: nGroupTypesRow,nGroupTypesCol |
296 |
real(kind=dp):: thisSigma, bigSigma, thisRcut, tradRcut, tol |
297 |
real(kind=dp) :: biggestAtypeCutoff |
298 |
|
299 |
if (.not. haveInteractionHash) then |
300 |
call createInteractionHash() |
301 |
endif |
302 |
#ifdef IS_MPI |
303 |
nGroupsInRow = getNgroupsInRow(plan_group_row) |
304 |
nGroupsInCol = getNgroupsInCol(plan_group_col) |
305 |
#endif |
306 |
nAtypes = getSize(atypes) |
307 |
! Set all of the initial cutoffs to zero. |
308 |
atypeMaxCutoff = 0.0_dp |
309 |
do i = 1, nAtypes |
310 |
if (SimHasAtype(i)) then |
311 |
call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ) |
312 |
call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect) |
313 |
call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky) |
314 |
call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP) |
315 |
call getElementProperty(atypes, i, "is_GayBerne", i_is_GB) |
316 |
call getElementProperty(atypes, i, "is_EAM", i_is_EAM) |
317 |
call getElementProperty(atypes, i, "is_Shape", i_is_Shape) |
318 |
call getElementProperty(atypes, i, "is_SC", i_is_SC) |
319 |
|
320 |
if (haveDefaultCutoffs) then |
321 |
atypeMaxCutoff(i) = defaultRcut |
322 |
else |
323 |
if (i_is_LJ) then |
324 |
thisRcut = getSigma(i) * 2.5_dp |
325 |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
326 |
endif |
327 |
if (i_is_Elect) then |
328 |
thisRcut = defaultRcut |
329 |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
330 |
endif |
331 |
if (i_is_Sticky) then |
332 |
thisRcut = getStickyCut(i) |
333 |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
334 |
endif |
335 |
if (i_is_StickyP) then |
336 |
thisRcut = getStickyPowerCut(i) |
337 |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
338 |
endif |
339 |
if (i_is_GB) then |
340 |
thisRcut = getGayBerneCut(i) |
341 |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
342 |
endif |
343 |
if (i_is_EAM) then |
344 |
thisRcut = getEAMCut(i) |
345 |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
346 |
endif |
347 |
if (i_is_Shape) then |
348 |
thisRcut = getShapeCut(i) |
349 |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
350 |
endif |
351 |
if (i_is_SC) then |
352 |
thisRcut = getSCCut(i) |
353 |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
354 |
endif |
355 |
endif |
356 |
|
357 |
if (atypeMaxCutoff(i).gt.biggestAtypeCutoff) then |
358 |
biggestAtypeCutoff = atypeMaxCutoff(i) |
359 |
endif |
360 |
|
361 |
endif |
362 |
enddo |
363 |
|
364 |
istart = 1 |
365 |
jstart = 1 |
366 |
#ifdef IS_MPI |
367 |
iend = nGroupsInRow |
368 |
jend = nGroupsInCol |
369 |
#else |
370 |
iend = nGroups |
371 |
jend = nGroups |
372 |
#endif |
373 |
|
374 |
!! allocate the groupToGtype and gtypeMaxCutoff here. |
375 |
if(.not.allocated(groupToGtypeRow)) then |
376 |
! allocate(groupToGtype(iend)) |
377 |
allocate(groupToGtypeRow(iend)) |
378 |
else |
379 |
deallocate(groupToGtypeRow) |
380 |
allocate(groupToGtypeRow(iend)) |
381 |
endif |
382 |
if(.not.allocated(groupMaxCutoffRow)) then |
383 |
allocate(groupMaxCutoffRow(iend)) |
384 |
else |
385 |
deallocate(groupMaxCutoffRow) |
386 |
allocate(groupMaxCutoffRow(iend)) |
387 |
end if |
388 |
|
389 |
if(.not.allocated(gtypeMaxCutoffRow)) then |
390 |
allocate(gtypeMaxCutoffRow(iend)) |
391 |
else |
392 |
deallocate(gtypeMaxCutoffRow) |
393 |
allocate(gtypeMaxCutoffRow(iend)) |
394 |
endif |
395 |
|
396 |
|
397 |
#ifdef IS_MPI |
398 |
! We only allocate new storage if we are in MPI because Ncol /= Nrow |
399 |
if(.not.associated(groupToGtypeCol)) then |
400 |
allocate(groupToGtypeCol(jend)) |
401 |
else |
402 |
deallocate(groupToGtypeCol) |
403 |
allocate(groupToGtypeCol(jend)) |
404 |
end if |
405 |
|
406 |
if(.not.associated(groupMaxCutoffCol)) then |
407 |
allocate(groupMaxCutoffCol(jend)) |
408 |
else |
409 |
deallocate(groupMaxCutoffCol) |
410 |
allocate(groupMaxCutoffCol(jend)) |
411 |
end if |
412 |
if(.not.associated(gtypeMaxCutoffCol)) then |
413 |
allocate(gtypeMaxCutoffCol(jend)) |
414 |
else |
415 |
deallocate(gtypeMaxCutoffCol) |
416 |
allocate(gtypeMaxCutoffCol(jend)) |
417 |
end if |
418 |
|
419 |
groupMaxCutoffCol = 0.0_dp |
420 |
gtypeMaxCutoffCol = 0.0_dp |
421 |
|
422 |
#endif |
423 |
groupMaxCutoffRow = 0.0_dp |
424 |
gtypeMaxCutoffRow = 0.0_dp |
425 |
|
426 |
|
427 |
!! first we do a single loop over the cutoff groups to find the |
428 |
!! largest cutoff for any atypes present in this group. We also |
429 |
!! create gtypes at this point. |
430 |
|
431 |
tol = 1.0e-6_dp |
432 |
nGroupTypesRow = 0 |
433 |
nGroupTypesCol = 0 |
434 |
do i = istart, iend |
435 |
n_in_i = groupStartRow(i+1) - groupStartRow(i) |
436 |
groupMaxCutoffRow(i) = 0.0_dp |
437 |
do ia = groupStartRow(i), groupStartRow(i+1)-1 |
438 |
atom1 = groupListRow(ia) |
439 |
#ifdef IS_MPI |
440 |
me_i = atid_row(atom1) |
441 |
#else |
442 |
me_i = atid(atom1) |
443 |
#endif |
444 |
if (atypeMaxCutoff(me_i).gt.groupMaxCutoffRow(i)) then |
445 |
groupMaxCutoffRow(i)=atypeMaxCutoff(me_i) |
446 |
endif |
447 |
enddo |
448 |
if (nGroupTypesRow.eq.0) then |
449 |
nGroupTypesRow = nGroupTypesRow + 1 |
450 |
gtypeMaxCutoffRow(nGroupTypesRow) = groupMaxCutoffRow(i) |
451 |
groupToGtypeRow(i) = nGroupTypesRow |
452 |
else |
453 |
GtypeFound = .false. |
454 |
do g = 1, nGroupTypesRow |
455 |
if ( abs(groupMaxCutoffRow(i) - gtypeMaxCutoffRow(g)).lt.tol) then |
456 |
groupToGtypeRow(i) = g |
457 |
GtypeFound = .true. |
458 |
endif |
459 |
enddo |
460 |
if (.not.GtypeFound) then |
461 |
nGroupTypesRow = nGroupTypesRow + 1 |
462 |
gtypeMaxCutoffRow(nGroupTypesRow) = groupMaxCutoffRow(i) |
463 |
groupToGtypeRow(i) = nGroupTypesRow |
464 |
endif |
465 |
endif |
466 |
enddo |
467 |
|
468 |
#ifdef IS_MPI |
469 |
do j = jstart, jend |
470 |
n_in_j = groupStartCol(j+1) - groupStartCol(j) |
471 |
groupMaxCutoffCol(j) = 0.0_dp |
472 |
do ja = groupStartCol(j), groupStartCol(j+1)-1 |
473 |
atom1 = groupListCol(ja) |
474 |
|
475 |
me_j = atid_col(atom1) |
476 |
|
477 |
if (atypeMaxCutoff(me_j).gt.groupMaxCutoffCol(j)) then |
478 |
groupMaxCutoffCol(j)=atypeMaxCutoff(me_j) |
479 |
endif |
480 |
enddo |
481 |
|
482 |
if (nGroupTypesCol.eq.0) then |
483 |
nGroupTypesCol = nGroupTypesCol + 1 |
484 |
gtypeMaxCutoffCol(nGroupTypesCol) = groupMaxCutoffCol(j) |
485 |
groupToGtypeCol(j) = nGroupTypesCol |
486 |
else |
487 |
GtypeFound = .false. |
488 |
do g = 1, nGroupTypesCol |
489 |
if ( abs(groupMaxCutoffCol(j) - gtypeMaxCutoffCol(g)).lt.tol) then |
490 |
groupToGtypeCol(j) = g |
491 |
GtypeFound = .true. |
492 |
endif |
493 |
enddo |
494 |
if (.not.GtypeFound) then |
495 |
nGroupTypesCol = nGroupTypesCol + 1 |
496 |
gtypeMaxCutoffCol(nGroupTypesCol) = groupMaxCutoffCol(j) |
497 |
groupToGtypeCol(j) = nGroupTypesCol |
498 |
endif |
499 |
endif |
500 |
enddo |
501 |
|
502 |
#else |
503 |
! Set pointers to information we just found |
504 |
nGroupTypesCol = nGroupTypesRow |
505 |
groupToGtypeCol => groupToGtypeRow |
506 |
gtypeMaxCutoffCol => gtypeMaxCutoffRow |
507 |
groupMaxCutoffCol => groupMaxCutoffRow |
508 |
#endif |
509 |
|
510 |
!! allocate the gtypeCutoffMap here. |
511 |
allocate(gtypeCutoffMap(nGroupTypesRow,nGroupTypesCol)) |
512 |
!! then we do a double loop over all the group TYPES to find the cutoff |
513 |
!! map between groups of two types |
514 |
tradRcut = max(maxval(gtypeMaxCutoffRow),maxval(gtypeMaxCutoffCol)) |
515 |
|
516 |
do i = 1, nGroupTypesRow |
517 |
do j = 1, nGroupTypesCol |
518 |
|
519 |
select case(cutoffPolicy) |
520 |
case(TRADITIONAL_CUTOFF_POLICY) |
521 |
thisRcut = tradRcut |
522 |
case(MIX_CUTOFF_POLICY) |
523 |
thisRcut = 0.5_dp * (gtypeMaxCutoffRow(i) + gtypeMaxCutoffCol(j)) |
524 |
case(MAX_CUTOFF_POLICY) |
525 |
thisRcut = max(gtypeMaxCutoffRow(i), gtypeMaxCutoffCol(j)) |
526 |
case default |
527 |
call handleError("createGtypeCutoffMap", "Unknown Cutoff Policy") |
528 |
return |
529 |
end select |
530 |
gtypeCutoffMap(i,j)%rcut = thisRcut |
531 |
|
532 |
if (thisRcut.gt.largestRcut) largestRcut = thisRcut |
533 |
|
534 |
gtypeCutoffMap(i,j)%rcutsq = thisRcut*thisRcut |
535 |
|
536 |
if (.not.haveSkinThickness) then |
537 |
skinThickness = 1.0_dp |
538 |
endif |
539 |
|
540 |
gtypeCutoffMap(i,j)%rlistsq = (thisRcut + skinThickness)**2 |
541 |
|
542 |
! sanity check |
543 |
|
544 |
if (haveDefaultCutoffs) then |
545 |
if (abs(gtypeCutoffMap(i,j)%rcut - defaultRcut).gt.0.0001) then |
546 |
call handleError("createGtypeCutoffMap", "user-specified rCut does not match computed group Cutoff") |
547 |
endif |
548 |
endif |
549 |
enddo |
550 |
enddo |
551 |
|
552 |
if(allocated(gtypeMaxCutoffRow)) deallocate(gtypeMaxCutoffRow) |
553 |
if(allocated(groupMaxCutoffRow)) deallocate(groupMaxCutoffRow) |
554 |
if(allocated(atypeMaxCutoff)) deallocate(atypeMaxCutoff) |
555 |
#ifdef IS_MPI |
556 |
if(associated(groupMaxCutoffCol)) deallocate(groupMaxCutoffCol) |
557 |
if(associated(gtypeMaxCutoffCol)) deallocate(gtypeMaxCutoffCol) |
558 |
#endif |
559 |
groupMaxCutoffCol => null() |
560 |
gtypeMaxCutoffCol => null() |
561 |
|
562 |
haveGtypeCutoffMap = .true. |
563 |
end subroutine createGtypeCutoffMap |
564 |
|
565 |
subroutine setCutoffs(defRcut, defRsw) |
566 |
|
567 |
real(kind=dp),intent(in) :: defRcut, defRsw |
568 |
character(len = statusMsgSize) :: errMsg |
569 |
integer :: localError |
570 |
|
571 |
defaultRcut = defRcut |
572 |
defaultRsw = defRsw |
573 |
|
574 |
defaultDoShift = .false. |
575 |
if (abs(defaultRcut-defaultRsw) .lt. 0.0001) then |
576 |
|
577 |
write(errMsg, *) & |
578 |
'cutoffRadius and switchingRadius are set to the same', newline & |
579 |
// tab, 'value. OOPSE will use shifted force van der Waals', newline & |
580 |
// tab, 'potentials instead of switching functions.' |
581 |
|
582 |
call handleInfo("setCutoffs", errMsg) |
583 |
|
584 |
defaultDoShift = .true. |
585 |
|
586 |
endif |
587 |
|
588 |
localError = 0 |
589 |
call setLJDefaultCutoff( defaultRcut, defaultDoShift ) |
590 |
call setElectrostaticCutoffRadius( defaultRcut, defaultRsw ) |
591 |
call setCutoffEAM( defaultRcut ) |
592 |
call setCutoffSC( defaultRcut ) |
593 |
call set_switch(defaultRsw, defaultRcut) |
594 |
call setHmatDangerousRcutValue(defaultRcut) |
595 |
|
596 |
haveDefaultCutoffs = .true. |
597 |
haveGtypeCutoffMap = .false. |
598 |
|
599 |
end subroutine setCutoffs |
600 |
|
601 |
subroutine cWasLame() |
602 |
|
603 |
VisitCutoffsAfterComputing = .true. |
604 |
return |
605 |
|
606 |
end subroutine cWasLame |
607 |
|
608 |
subroutine setCutoffPolicy(cutPolicy) |
609 |
|
610 |
integer, intent(in) :: cutPolicy |
611 |
|
612 |
cutoffPolicy = cutPolicy |
613 |
haveCutoffPolicy = .true. |
614 |
haveGtypeCutoffMap = .false. |
615 |
|
616 |
end subroutine setCutoffPolicy |
617 |
|
618 |
subroutine setBoxDipole() |
619 |
|
620 |
do_box_dipole = .true. |
621 |
|
622 |
end subroutine setBoxDipole |
623 |
|
624 |
subroutine getBoxDipole( box_dipole ) |
625 |
|
626 |
real(kind=dp), intent(inout), dimension(3) :: box_dipole |
627 |
|
628 |
box_dipole = boxDipole |
629 |
|
630 |
end subroutine getBoxDipole |
631 |
|
632 |
subroutine setElectrostaticMethod( thisESM ) |
633 |
|
634 |
integer, intent(in) :: thisESM |
635 |
|
636 |
electrostaticSummationMethod = thisESM |
637 |
haveElectrostaticSummationMethod = .true. |
638 |
|
639 |
end subroutine setElectrostaticMethod |
640 |
|
641 |
subroutine setSkinThickness( thisSkin ) |
642 |
|
643 |
real(kind=dp), intent(in) :: thisSkin |
644 |
|
645 |
skinThickness = thisSkin |
646 |
haveSkinThickness = .true. |
647 |
haveGtypeCutoffMap = .false. |
648 |
|
649 |
end subroutine setSkinThickness |
650 |
|
651 |
subroutine setSimVariables() |
652 |
SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms() |
653 |
SIM_uses_EAM = SimUsesEAM() |
654 |
SIM_requires_postpair_calc = SimRequiresPostpairCalc() |
655 |
SIM_requires_prepair_calc = SimRequiresPrepairCalc() |
656 |
SIM_uses_PBC = SimUsesPBC() |
657 |
SIM_uses_SC = SimUsesSC() |
658 |
SIM_uses_AtomicVirial = SimUsesAtomicVirial() |
659 |
|
660 |
haveSIMvariables = .true. |
661 |
|
662 |
return |
663 |
end subroutine setSimVariables |
664 |
|
665 |
subroutine doReadyCheck(error) |
666 |
integer, intent(out) :: error |
667 |
integer :: myStatus |
668 |
|
669 |
error = 0 |
670 |
|
671 |
if (.not. haveInteractionHash) then |
672 |
call createInteractionHash() |
673 |
endif |
674 |
|
675 |
if (.not. haveGtypeCutoffMap) then |
676 |
call createGtypeCutoffMap() |
677 |
endif |
678 |
|
679 |
if (VisitCutoffsAfterComputing) then |
680 |
call set_switch(largestRcut, largestRcut) |
681 |
call setHmatDangerousRcutValue(largestRcut) |
682 |
call setCutoffEAM(largestRcut) |
683 |
call setCutoffSC(largestRcut) |
684 |
VisitCutoffsAfterComputing = .false. |
685 |
endif |
686 |
|
687 |
if (.not. haveSIMvariables) then |
688 |
call setSimVariables() |
689 |
endif |
690 |
|
691 |
if (.not. haveNeighborList) then |
692 |
write(default_error, *) 'neighbor list has not been initialized in doForces!' |
693 |
error = -1 |
694 |
return |
695 |
end if |
696 |
|
697 |
if (.not. haveSaneForceField) then |
698 |
write(default_error, *) 'Force Field is not sane in doForces!' |
699 |
error = -1 |
700 |
return |
701 |
end if |
702 |
|
703 |
#ifdef IS_MPI |
704 |
if (.not. isMPISimSet()) then |
705 |
write(default_error,*) "ERROR: mpiSimulation has not been initialized!" |
706 |
error = -1 |
707 |
return |
708 |
endif |
709 |
#endif |
710 |
return |
711 |
end subroutine doReadyCheck |
712 |
|
713 |
|
714 |
subroutine init_FF(thisStat) |
715 |
|
716 |
integer, intent(out) :: thisStat |
717 |
integer :: my_status, nMatches |
718 |
integer, pointer :: MatchList(:) => null() |
719 |
|
720 |
!! assume things are copacetic, unless they aren't |
721 |
thisStat = 0 |
722 |
|
723 |
!! init_FF is called *after* all of the atom types have been |
724 |
!! defined in atype_module using the new_atype subroutine. |
725 |
!! |
726 |
!! this will scan through the known atypes and figure out what |
727 |
!! interactions are used by the force field. |
728 |
|
729 |
FF_uses_DirectionalAtoms = .false. |
730 |
FF_uses_Dipoles = .false. |
731 |
FF_uses_GayBerne = .false. |
732 |
FF_uses_EAM = .false. |
733 |
FF_uses_SC = .false. |
734 |
|
735 |
call getMatchingElementList(atypes, "is_Directional", .true., & |
736 |
nMatches, MatchList) |
737 |
if (nMatches .gt. 0) FF_uses_DirectionalAtoms = .true. |
738 |
|
739 |
call getMatchingElementList(atypes, "is_Dipole", .true., & |
740 |
nMatches, MatchList) |
741 |
if (nMatches .gt. 0) FF_uses_Dipoles = .true. |
742 |
|
743 |
call getMatchingElementList(atypes, "is_GayBerne", .true., & |
744 |
nMatches, MatchList) |
745 |
if (nMatches .gt. 0) FF_uses_GayBerne = .true. |
746 |
|
747 |
call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList) |
748 |
if (nMatches .gt. 0) FF_uses_EAM = .true. |
749 |
|
750 |
call getMatchingElementList(atypes, "is_SC", .true., nMatches, MatchList) |
751 |
if (nMatches .gt. 0) FF_uses_SC = .true. |
752 |
|
753 |
|
754 |
haveSaneForceField = .true. |
755 |
|
756 |
if (FF_uses_EAM) then |
757 |
call init_EAM_FF(my_status) |
758 |
if (my_status /= 0) then |
759 |
write(default_error, *) "init_EAM_FF returned a bad status" |
760 |
thisStat = -1 |
761 |
haveSaneForceField = .false. |
762 |
return |
763 |
end if |
764 |
endif |
765 |
|
766 |
if (.not. haveNeighborList) then |
767 |
!! Create neighbor lists |
768 |
call expandNeighborList(nLocal, my_status) |
769 |
if (my_Status /= 0) then |
770 |
write(default_error,*) "SimSetup: ExpandNeighborList returned error." |
771 |
thisStat = -1 |
772 |
return |
773 |
endif |
774 |
haveNeighborList = .true. |
775 |
endif |
776 |
|
777 |
end subroutine init_FF |
778 |
|
779 |
|
780 |
!! Does force loop over i,j pairs. Calls do_pair to calculates forces. |
781 |
!-------------------------------------------------------------> |
782 |
subroutine do_force_loop(q, q_group, A, eFrame, f, t, tau, pot, & |
783 |
do_pot_c, do_stress_c, error) |
784 |
!! Position array provided by C, dimensioned by getNlocal |
785 |
real ( kind = dp ), dimension(3, nLocal) :: q |
786 |
!! molecular center-of-mass position array |
787 |
real ( kind = dp ), dimension(3, nGroups) :: q_group |
788 |
!! Rotation Matrix for each long range particle in simulation. |
789 |
real( kind = dp), dimension(9, nLocal) :: A |
790 |
!! Unit vectors for dipoles (lab frame) |
791 |
real( kind = dp ), dimension(9,nLocal) :: eFrame |
792 |
!! Force array provided by C, dimensioned by getNlocal |
793 |
real ( kind = dp ), dimension(3,nLocal) :: f |
794 |
!! Torsion array provided by C, dimensioned by getNlocal |
795 |
real( kind = dp ), dimension(3,nLocal) :: t |
796 |
|
797 |
!! Stress Tensor |
798 |
real( kind = dp), dimension(9) :: tau |
799 |
real ( kind = dp ),dimension(LR_POT_TYPES) :: pot |
800 |
logical ( kind = 2) :: do_pot_c, do_stress_c |
801 |
logical :: do_pot |
802 |
logical :: do_stress |
803 |
logical :: in_switching_region |
804 |
#ifdef IS_MPI |
805 |
real( kind = DP ), dimension(LR_POT_TYPES) :: pot_local |
806 |
integer :: nAtomsInRow |
807 |
integer :: nAtomsInCol |
808 |
integer :: nprocs |
809 |
integer :: nGroupsInRow |
810 |
integer :: nGroupsInCol |
811 |
#endif |
812 |
integer :: natoms |
813 |
logical :: update_nlist |
814 |
integer :: i, j, jstart, jend, jnab |
815 |
integer :: istart, iend |
816 |
integer :: ia, jb, atom1, atom2 |
817 |
integer :: nlist |
818 |
real( kind = DP ) :: ratmsq, rgrpsq, rgrp, rag, vpair, vij |
819 |
real( kind = DP ) :: sw, dswdr, swderiv, mf |
820 |
real( kind = DP ) :: rVal |
821 |
real(kind=dp),dimension(3) :: d_atm, d_grp, fpair, fij, fg, dag |
822 |
real(kind=dp) :: rfpot, mu_i |
823 |
real(kind=dp):: rCut |
824 |
integer :: me_i, me_j, n_in_i, n_in_j |
825 |
logical :: is_dp_i |
826 |
integer :: neighborListSize |
827 |
integer :: listerror, error |
828 |
integer :: localError |
829 |
integer :: propPack_i, propPack_j |
830 |
integer :: loopStart, loopEnd, loop |
831 |
integer :: iHash |
832 |
integer :: i1 |
833 |
|
834 |
!! the variables for the box dipole moment |
835 |
#ifdef IS_MPI |
836 |
integer :: pChgCount_local |
837 |
integer :: nChgCount_local |
838 |
real(kind=dp) :: pChg_local |
839 |
real(kind=dp) :: nChg_local |
840 |
real(kind=dp), dimension(3) :: pChgPos_local |
841 |
real(kind=dp), dimension(3) :: nChgPos_local |
842 |
real(kind=dp), dimension(3) :: dipVec_local |
843 |
#endif |
844 |
integer :: pChgCount |
845 |
integer :: nChgCount |
846 |
real(kind=dp) :: pChg |
847 |
real(kind=dp) :: nChg |
848 |
real(kind=dp) :: chg_value |
849 |
real(kind=dp), dimension(3) :: pChgPos |
850 |
real(kind=dp), dimension(3) :: nChgPos |
851 |
real(kind=dp), dimension(3) :: dipVec |
852 |
real(kind=dp), dimension(3) :: chgVec |
853 |
|
854 |
!! initialize box dipole variables |
855 |
if (do_box_dipole) then |
856 |
#ifdef IS_MPI |
857 |
pChg_local = 0.0_dp |
858 |
nChg_local = 0.0_dp |
859 |
pChgCount_local = 0 |
860 |
nChgCount_local = 0 |
861 |
do i=1, 3 |
862 |
pChgPos_local = 0.0_dp |
863 |
nChgPos_local = 0.0_dp |
864 |
dipVec_local = 0.0_dp |
865 |
enddo |
866 |
#endif |
867 |
pChg = 0.0_dp |
868 |
nChg = 0.0_dp |
869 |
pChgCount = 0 |
870 |
nChgCount = 0 |
871 |
chg_value = 0.0_dp |
872 |
|
873 |
do i=1, 3 |
874 |
pChgPos(i) = 0.0_dp |
875 |
nChgPos(i) = 0.0_dp |
876 |
dipVec(i) = 0.0_dp |
877 |
chgVec(i) = 0.0_dp |
878 |
boxDipole(i) = 0.0_dp |
879 |
enddo |
880 |
endif |
881 |
|
882 |
!! initialize local variables |
883 |
|
884 |
#ifdef IS_MPI |
885 |
pot_local = 0.0_dp |
886 |
nAtomsInRow = getNatomsInRow(plan_atom_row) |
887 |
nAtomsInCol = getNatomsInCol(plan_atom_col) |
888 |
nGroupsInRow = getNgroupsInRow(plan_group_row) |
889 |
nGroupsInCol = getNgroupsInCol(plan_group_col) |
890 |
#else |
891 |
natoms = nlocal |
892 |
#endif |
893 |
|
894 |
call doReadyCheck(localError) |
895 |
if ( localError .ne. 0 ) then |
896 |
call handleError("do_force_loop", "Not Initialized") |
897 |
error = -1 |
898 |
return |
899 |
end if |
900 |
call zero_work_arrays() |
901 |
|
902 |
do_pot = do_pot_c |
903 |
do_stress = do_stress_c |
904 |
|
905 |
! Gather all information needed by all force loops: |
906 |
|
907 |
#ifdef IS_MPI |
908 |
|
909 |
call gather(q, q_Row, plan_atom_row_3d) |
910 |
call gather(q, q_Col, plan_atom_col_3d) |
911 |
|
912 |
call gather(q_group, q_group_Row, plan_group_row_3d) |
913 |
call gather(q_group, q_group_Col, plan_group_col_3d) |
914 |
|
915 |
if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then |
916 |
call gather(eFrame, eFrame_Row, plan_atom_row_rotation) |
917 |
call gather(eFrame, eFrame_Col, plan_atom_col_rotation) |
918 |
|
919 |
call gather(A, A_Row, plan_atom_row_rotation) |
920 |
call gather(A, A_Col, plan_atom_col_rotation) |
921 |
endif |
922 |
|
923 |
#endif |
924 |
|
925 |
!! Begin force loop timing: |
926 |
#ifdef PROFILE |
927 |
call cpu_time(forceTimeInitial) |
928 |
nloops = nloops + 1 |
929 |
#endif |
930 |
|
931 |
loopEnd = PAIR_LOOP |
932 |
if (FF_RequiresPrepairCalc() .and. SIM_requires_prepair_calc) then |
933 |
loopStart = PREPAIR_LOOP |
934 |
else |
935 |
loopStart = PAIR_LOOP |
936 |
endif |
937 |
|
938 |
do loop = loopStart, loopEnd |
939 |
|
940 |
! See if we need to update neighbor lists |
941 |
! (but only on the first time through): |
942 |
if (loop .eq. loopStart) then |
943 |
#ifdef IS_MPI |
944 |
call checkNeighborList(nGroupsInRow, q_group_row, skinThickness, & |
945 |
update_nlist) |
946 |
#else |
947 |
call checkNeighborList(nGroups, q_group, skinThickness, & |
948 |
update_nlist) |
949 |
#endif |
950 |
endif |
951 |
|
952 |
if (update_nlist) then |
953 |
!! save current configuration and construct neighbor list |
954 |
#ifdef IS_MPI |
955 |
call saveNeighborList(nGroupsInRow, q_group_row) |
956 |
#else |
957 |
call saveNeighborList(nGroups, q_group) |
958 |
#endif |
959 |
neighborListSize = size(list) |
960 |
nlist = 0 |
961 |
endif |
962 |
|
963 |
istart = 1 |
964 |
#ifdef IS_MPI |
965 |
iend = nGroupsInRow |
966 |
#else |
967 |
iend = nGroups - 1 |
968 |
#endif |
969 |
outer: do i = istart, iend |
970 |
|
971 |
if (update_nlist) point(i) = nlist + 1 |
972 |
|
973 |
n_in_i = groupStartRow(i+1) - groupStartRow(i) |
974 |
|
975 |
if (update_nlist) then |
976 |
#ifdef IS_MPI |
977 |
jstart = 1 |
978 |
jend = nGroupsInCol |
979 |
#else |
980 |
jstart = i+1 |
981 |
jend = nGroups |
982 |
#endif |
983 |
else |
984 |
jstart = point(i) |
985 |
jend = point(i+1) - 1 |
986 |
! make sure group i has neighbors |
987 |
if (jstart .gt. jend) cycle outer |
988 |
endif |
989 |
|
990 |
do jnab = jstart, jend |
991 |
if (update_nlist) then |
992 |
j = jnab |
993 |
else |
994 |
j = list(jnab) |
995 |
endif |
996 |
|
997 |
#ifdef IS_MPI |
998 |
me_j = atid_col(j) |
999 |
call get_interatomic_vector(q_group_Row(:,i), & |
1000 |
q_group_Col(:,j), d_grp, rgrpsq) |
1001 |
#else |
1002 |
me_j = atid(j) |
1003 |
call get_interatomic_vector(q_group(:,i), & |
1004 |
q_group(:,j), d_grp, rgrpsq) |
1005 |
#endif |
1006 |
|
1007 |
if (rgrpsq < gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rListsq) then |
1008 |
if (update_nlist) then |
1009 |
nlist = nlist + 1 |
1010 |
|
1011 |
if (nlist > neighborListSize) then |
1012 |
#ifdef IS_MPI |
1013 |
call expandNeighborList(nGroupsInRow, listerror) |
1014 |
#else |
1015 |
call expandNeighborList(nGroups, listerror) |
1016 |
#endif |
1017 |
if (listerror /= 0) then |
1018 |
error = -1 |
1019 |
write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
1020 |
return |
1021 |
end if |
1022 |
neighborListSize = size(list) |
1023 |
endif |
1024 |
|
1025 |
list(nlist) = j |
1026 |
endif |
1027 |
|
1028 |
if (rgrpsq < gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rCutsq) then |
1029 |
|
1030 |
rCut = gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rCut |
1031 |
if (loop .eq. PAIR_LOOP) then |
1032 |
vij = 0.0_dp |
1033 |
fij(1) = 0.0_dp |
1034 |
fij(2) = 0.0_dp |
1035 |
fij(3) = 0.0_dp |
1036 |
endif |
1037 |
|
1038 |
call get_switch(rgrpsq, sw, dswdr,rgrp, in_switching_region) |
1039 |
|
1040 |
n_in_j = groupStartCol(j+1) - groupStartCol(j) |
1041 |
|
1042 |
do ia = groupStartRow(i), groupStartRow(i+1)-1 |
1043 |
|
1044 |
atom1 = groupListRow(ia) |
1045 |
|
1046 |
inner: do jb = groupStartCol(j), groupStartCol(j+1)-1 |
1047 |
|
1048 |
atom2 = groupListCol(jb) |
1049 |
|
1050 |
if (skipThisPair(atom1, atom2)) cycle inner |
1051 |
|
1052 |
if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then |
1053 |
d_atm(1) = d_grp(1) |
1054 |
d_atm(2) = d_grp(2) |
1055 |
d_atm(3) = d_grp(3) |
1056 |
ratmsq = rgrpsq |
1057 |
else |
1058 |
#ifdef IS_MPI |
1059 |
call get_interatomic_vector(q_Row(:,atom1), & |
1060 |
q_Col(:,atom2), d_atm, ratmsq) |
1061 |
#else |
1062 |
call get_interatomic_vector(q(:,atom1), & |
1063 |
q(:,atom2), d_atm, ratmsq) |
1064 |
#endif |
1065 |
endif |
1066 |
|
1067 |
if (loop .eq. PREPAIR_LOOP) then |
1068 |
#ifdef IS_MPI |
1069 |
call do_prepair(atom1, atom2, ratmsq, d_atm, sw, & |
1070 |
rgrpsq, d_grp, rCut, do_pot, do_stress, & |
1071 |
eFrame, A, f, t, pot_local) |
1072 |
#else |
1073 |
call do_prepair(atom1, atom2, ratmsq, d_atm, sw, & |
1074 |
rgrpsq, d_grp, rCut, do_pot, do_stress, & |
1075 |
eFrame, A, f, t, pot) |
1076 |
#endif |
1077 |
else |
1078 |
#ifdef IS_MPI |
1079 |
call do_pair(atom1, atom2, ratmsq, d_atm, sw, & |
1080 |
do_pot, eFrame, A, f, t, pot_local, vpair, & |
1081 |
fpair, d_grp, rgrp, rCut) |
1082 |
#else |
1083 |
call do_pair(atom1, atom2, ratmsq, d_atm, sw, & |
1084 |
do_pot, eFrame, A, f, t, pot, vpair, fpair, & |
1085 |
d_grp, rgrp, rCut) |
1086 |
#endif |
1087 |
vij = vij + vpair |
1088 |
fij(1) = fij(1) + fpair(1) |
1089 |
fij(2) = fij(2) + fpair(2) |
1090 |
fij(3) = fij(3) + fpair(3) |
1091 |
if (do_stress) then |
1092 |
call add_stress_tensor(d_atm, fpair, tau) |
1093 |
endif |
1094 |
endif |
1095 |
enddo inner |
1096 |
enddo |
1097 |
|
1098 |
if (loop .eq. PAIR_LOOP) then |
1099 |
if (in_switching_region) then |
1100 |
swderiv = vij*dswdr/rgrp |
1101 |
fij(1) = fij(1) + swderiv*d_grp(1) |
1102 |
fij(2) = fij(2) + swderiv*d_grp(2) |
1103 |
fij(3) = fij(3) + swderiv*d_grp(3) |
1104 |
|
1105 |
do ia=groupStartRow(i), groupStartRow(i+1)-1 |
1106 |
atom1=groupListRow(ia) |
1107 |
mf = mfactRow(atom1) |
1108 |
! fg is the force on atom ia due to cutoff group's |
1109 |
! presence in switching region |
1110 |
fg = swderiv*d_grp*mf |
1111 |
#ifdef IS_MPI |
1112 |
f_Row(1,atom1) = f_Row(1,atom1) + fg(1) |
1113 |
f_Row(2,atom1) = f_Row(2,atom1) + fg(2) |
1114 |
f_Row(3,atom1) = f_Row(3,atom1) + fg(3) |
1115 |
#else |
1116 |
f(1,atom1) = f(1,atom1) + fg(1) |
1117 |
f(2,atom1) = f(2,atom1) + fg(2) |
1118 |
f(3,atom1) = f(3,atom1) + fg(3) |
1119 |
#endif |
1120 |
if (n_in_i .gt. 1) then |
1121 |
if (do_stress.and.SIM_uses_AtomicVirial) then |
1122 |
! find the distance between the atom and the center of |
1123 |
! the cutoff group: |
1124 |
#ifdef IS_MPI |
1125 |
call get_interatomic_vector(q_Row(:,atom1), & |
1126 |
q_group_Row(:,i), dag, rag) |
1127 |
#else |
1128 |
call get_interatomic_vector(q(:,atom1), & |
1129 |
q_group(:,i), dag, rag) |
1130 |
#endif |
1131 |
call add_stress_tensor(dag,fg,tau) |
1132 |
endif |
1133 |
endif |
1134 |
enddo |
1135 |
|
1136 |
do jb=groupStartCol(j), groupStartCol(j+1)-1 |
1137 |
atom2=groupListCol(jb) |
1138 |
mf = mfactCol(atom2) |
1139 |
! fg is the force on atom jb due to cutoff group's |
1140 |
! presence in switching region |
1141 |
fg = -swderiv*d_grp*mf |
1142 |
#ifdef IS_MPI |
1143 |
f_Col(1,atom2) = f_Col(1,atom2) + fg(1) |
1144 |
f_Col(2,atom2) = f_Col(2,atom2) + fg(2) |
1145 |
f_Col(3,atom2) = f_Col(3,atom2) + fg(3) |
1146 |
#else |
1147 |
f(1,atom2) = f(1,atom2) + fg(1) |
1148 |
f(2,atom2) = f(2,atom2) + fg(2) |
1149 |
f(3,atom2) = f(3,atom2) + fg(3) |
1150 |
#endif |
1151 |
if (n_in_j .gt. 1) then |
1152 |
if (do_stress.and.SIM_uses_AtomicVirial) then |
1153 |
! find the distance between the atom and the center of |
1154 |
! the cutoff group: |
1155 |
#ifdef IS_MPI |
1156 |
call get_interatomic_vector(q_Col(:,atom2), & |
1157 |
q_group_Col(:,j), dag, rag) |
1158 |
#else |
1159 |
call get_interatomic_vector(q(:,atom2), & |
1160 |
q_group(:,j), dag, rag) |
1161 |
#endif |
1162 |
call add_stress_tensor(dag,fg,tau) |
1163 |
endif |
1164 |
endif |
1165 |
enddo |
1166 |
endif |
1167 |
endif |
1168 |
endif |
1169 |
endif |
1170 |
enddo |
1171 |
|
1172 |
enddo outer |
1173 |
|
1174 |
if (update_nlist) then |
1175 |
#ifdef IS_MPI |
1176 |
point(nGroupsInRow + 1) = nlist + 1 |
1177 |
#else |
1178 |
point(nGroups) = nlist + 1 |
1179 |
#endif |
1180 |
if (loop .eq. PREPAIR_LOOP) then |
1181 |
! we just did the neighbor list update on the first |
1182 |
! pass, so we don't need to do it |
1183 |
! again on the second pass |
1184 |
update_nlist = .false. |
1185 |
endif |
1186 |
endif |
1187 |
|
1188 |
if (loop .eq. PREPAIR_LOOP) then |
1189 |
call do_preforce(nlocal, pot) |
1190 |
endif |
1191 |
|
1192 |
enddo |
1193 |
|
1194 |
!! Do timing |
1195 |
#ifdef PROFILE |
1196 |
call cpu_time(forceTimeFinal) |
1197 |
forceTime = forceTime + forceTimeFinal - forceTimeInitial |
1198 |
#endif |
1199 |
|
1200 |
#ifdef IS_MPI |
1201 |
!!distribute forces |
1202 |
|
1203 |
f_temp = 0.0_dp |
1204 |
call scatter(f_Row,f_temp,plan_atom_row_3d) |
1205 |
do i = 1,nlocal |
1206 |
f(1:3,i) = f(1:3,i) + f_temp(1:3,i) |
1207 |
end do |
1208 |
|
1209 |
f_temp = 0.0_dp |
1210 |
call scatter(f_Col,f_temp,plan_atom_col_3d) |
1211 |
do i = 1,nlocal |
1212 |
f(1:3,i) = f(1:3,i) + f_temp(1:3,i) |
1213 |
end do |
1214 |
|
1215 |
if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then |
1216 |
t_temp = 0.0_dp |
1217 |
call scatter(t_Row,t_temp,plan_atom_row_3d) |
1218 |
do i = 1,nlocal |
1219 |
t(1:3,i) = t(1:3,i) + t_temp(1:3,i) |
1220 |
end do |
1221 |
t_temp = 0.0_dp |
1222 |
call scatter(t_Col,t_temp,plan_atom_col_3d) |
1223 |
|
1224 |
do i = 1,nlocal |
1225 |
t(1:3,i) = t(1:3,i) + t_temp(1:3,i) |
1226 |
end do |
1227 |
endif |
1228 |
|
1229 |
if (do_pot) then |
1230 |
! scatter/gather pot_row into the members of my column |
1231 |
do i = 1,LR_POT_TYPES |
1232 |
call scatter(pot_Row(i,:), pot_Temp(i,:), plan_atom_row) |
1233 |
end do |
1234 |
! scatter/gather pot_local into all other procs |
1235 |
! add resultant to get total pot |
1236 |
do i = 1, nlocal |
1237 |
pot_local(1:LR_POT_TYPES) = pot_local(1:LR_POT_TYPES) & |
1238 |
+ pot_Temp(1:LR_POT_TYPES,i) |
1239 |
enddo |
1240 |
|
1241 |
pot_Temp = 0.0_DP |
1242 |
do i = 1,LR_POT_TYPES |
1243 |
call scatter(pot_Col(i,:), pot_Temp(i,:), plan_atom_col) |
1244 |
end do |
1245 |
do i = 1, nlocal |
1246 |
pot_local(1:LR_POT_TYPES) = pot_local(1:LR_POT_TYPES)& |
1247 |
+ pot_Temp(1:LR_POT_TYPES,i) |
1248 |
enddo |
1249 |
|
1250 |
endif |
1251 |
#endif |
1252 |
|
1253 |
if (SIM_requires_postpair_calc) then |
1254 |
do i = 1, nlocal |
1255 |
|
1256 |
! we loop only over the local atoms, so we don't need row and column |
1257 |
! lookups for the types |
1258 |
|
1259 |
me_i = atid(i) |
1260 |
|
1261 |
! is the atom electrostatic? See if it would have an |
1262 |
! electrostatic interaction with itself |
1263 |
iHash = InteractionHash(me_i,me_i) |
1264 |
|
1265 |
if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then |
1266 |
#ifdef IS_MPI |
1267 |
call self_self(i, eFrame, pot_local(ELECTROSTATIC_POT), & |
1268 |
t, do_pot) |
1269 |
#else |
1270 |
call self_self(i, eFrame, pot(ELECTROSTATIC_POT), & |
1271 |
t, do_pot) |
1272 |
#endif |
1273 |
endif |
1274 |
|
1275 |
|
1276 |
if (electrostaticSummationMethod.eq.REACTION_FIELD) then |
1277 |
|
1278 |
! loop over the excludes to accumulate RF stuff we've |
1279 |
! left out of the normal pair loop |
1280 |
|
1281 |
do i1 = 1, nSkipsForAtom(i) |
1282 |
j = skipsForAtom(i, i1) |
1283 |
|
1284 |
! prevent overcounting of the skips |
1285 |
if (i.lt.j) then |
1286 |
call get_interatomic_vector(q(:,i), q(:,j), d_atm, ratmsq) |
1287 |
rVal = sqrt(ratmsq) |
1288 |
call get_switch(ratmsq, sw, dswdr, rVal,in_switching_region) |
1289 |
#ifdef IS_MPI |
1290 |
call rf_self_excludes(i, j, sw, eFrame, d_atm, rVal, & |
1291 |
vpair, pot_local(ELECTROSTATIC_POT), f, t, do_pot) |
1292 |
#else |
1293 |
call rf_self_excludes(i, j, sw, eFrame, d_atm, rVal, & |
1294 |
vpair, pot(ELECTROSTATIC_POT), f, t, do_pot) |
1295 |
#endif |
1296 |
endif |
1297 |
enddo |
1298 |
endif |
1299 |
|
1300 |
if (do_box_dipole) then |
1301 |
#ifdef IS_MPI |
1302 |
call accumulate_box_dipole(i, eFrame, q(:,i), pChg_local, & |
1303 |
nChg_local, pChgPos_local, nChgPos_local, dipVec_local, & |
1304 |
pChgCount_local, nChgCount_local) |
1305 |
#else |
1306 |
call accumulate_box_dipole(i, eFrame, q(:,i), pChg, nChg, & |
1307 |
pChgPos, nChgPos, dipVec, pChgCount, nChgCount) |
1308 |
#endif |
1309 |
endif |
1310 |
enddo |
1311 |
endif |
1312 |
|
1313 |
#ifdef IS_MPI |
1314 |
if (do_pot) then |
1315 |
#ifdef SINGLE_PRECISION |
1316 |
call mpi_allreduce(pot_local, pot, LR_POT_TYPES,mpi_real,mpi_sum, & |
1317 |
mpi_comm_world,mpi_err) |
1318 |
#else |
1319 |
call mpi_allreduce(pot_local, pot, LR_POT_TYPES,mpi_double_precision, & |
1320 |
mpi_sum, mpi_comm_world,mpi_err) |
1321 |
#endif |
1322 |
endif |
1323 |
|
1324 |
if (do_box_dipole) then |
1325 |
|
1326 |
#ifdef SINGLE_PRECISION |
1327 |
call mpi_allreduce(pChg_local, pChg, 1, mpi_real, mpi_sum, & |
1328 |
mpi_comm_world, mpi_err) |
1329 |
call mpi_allreduce(nChg_local, nChg, 1, mpi_real, mpi_sum, & |
1330 |
mpi_comm_world, mpi_err) |
1331 |
call mpi_allreduce(pChgCount_local, pChgCount, 1, mpi_integer, mpi_sum,& |
1332 |
mpi_comm_world, mpi_err) |
1333 |
call mpi_allreduce(nChgCount_local, nChgCount, 1, mpi_integer, mpi_sum,& |
1334 |
mpi_comm_world, mpi_err) |
1335 |
call mpi_allreduce(pChgPos_local, pChgPos, 3, mpi_real, mpi_sum, & |
1336 |
mpi_comm_world, mpi_err) |
1337 |
call mpi_allreduce(nChgPos_local, nChgPos, 3, mpi_real, mpi_sum, & |
1338 |
mpi_comm_world, mpi_err) |
1339 |
call mpi_allreduce(dipVec_local, dipVec, 3, mpi_real, mpi_sum, & |
1340 |
mpi_comm_world, mpi_err) |
1341 |
#else |
1342 |
call mpi_allreduce(pChg_local, pChg, 1, mpi_double_precision, mpi_sum, & |
1343 |
mpi_comm_world, mpi_err) |
1344 |
call mpi_allreduce(nChg_local, nChg, 1, mpi_double_precision, mpi_sum, & |
1345 |
mpi_comm_world, mpi_err) |
1346 |
call mpi_allreduce(pChgCount_local, pChgCount, 1, mpi_integer,& |
1347 |
mpi_sum, mpi_comm_world, mpi_err) |
1348 |
call mpi_allreduce(nChgCount_local, nChgCount, 1, mpi_integer,& |
1349 |
mpi_sum, mpi_comm_world, mpi_err) |
1350 |
call mpi_allreduce(pChgPos_local, pChgPos, 3, mpi_double_precision, & |
1351 |
mpi_sum, mpi_comm_world, mpi_err) |
1352 |
call mpi_allreduce(nChgPos_local, nChgPos, 3, mpi_double_precision, & |
1353 |
mpi_sum, mpi_comm_world, mpi_err) |
1354 |
call mpi_allreduce(dipVec_local, dipVec, 3, mpi_double_precision, & |
1355 |
mpi_sum, mpi_comm_world, mpi_err) |
1356 |
#endif |
1357 |
|
1358 |
endif |
1359 |
|
1360 |
#endif |
1361 |
|
1362 |
if (do_box_dipole) then |
1363 |
! first load the accumulated dipole moment (if dipoles were present) |
1364 |
boxDipole(1) = dipVec(1) |
1365 |
boxDipole(2) = dipVec(2) |
1366 |
boxDipole(3) = dipVec(3) |
1367 |
|
1368 |
! now include the dipole moment due to charges |
1369 |
! use the lesser of the positive and negative charge totals |
1370 |
if (nChg .le. pChg) then |
1371 |
chg_value = nChg |
1372 |
else |
1373 |
chg_value = pChg |
1374 |
endif |
1375 |
|
1376 |
! find the average positions |
1377 |
if (pChgCount .gt. 0 .and. nChgCount .gt. 0) then |
1378 |
pChgPos = pChgPos / pChgCount |
1379 |
nChgPos = nChgPos / nChgCount |
1380 |
endif |
1381 |
|
1382 |
! dipole is from the negative to the positive (physics notation) |
1383 |
chgVec(1) = pChgPos(1) - nChgPos(1) |
1384 |
chgVec(2) = pChgPos(2) - nChgPos(2) |
1385 |
chgVec(3) = pChgPos(3) - nChgPos(3) |
1386 |
|
1387 |
boxDipole(1) = boxDipole(1) + chgVec(1) * chg_value |
1388 |
boxDipole(2) = boxDipole(2) + chgVec(2) * chg_value |
1389 |
boxDipole(3) = boxDipole(3) + chgVec(3) * chg_value |
1390 |
|
1391 |
endif |
1392 |
|
1393 |
end subroutine do_force_loop |
1394 |
|
1395 |
subroutine do_pair(i, j, rijsq, d, sw, do_pot, & |
1396 |
eFrame, A, f, t, pot, vpair, fpair, d_grp, r_grp, rCut) |
1397 |
|
1398 |
real( kind = dp ) :: vpair, sw |
1399 |
real( kind = dp ), dimension(LR_POT_TYPES) :: pot |
1400 |
real( kind = dp ), dimension(3) :: fpair |
1401 |
real( kind = dp ), dimension(nLocal) :: mfact |
1402 |
real( kind = dp ), dimension(9,nLocal) :: eFrame |
1403 |
real( kind = dp ), dimension(9,nLocal) :: A |
1404 |
real( kind = dp ), dimension(3,nLocal) :: f |
1405 |
real( kind = dp ), dimension(3,nLocal) :: t |
1406 |
|
1407 |
logical, intent(inout) :: do_pot |
1408 |
integer, intent(in) :: i, j |
1409 |
real ( kind = dp ), intent(inout) :: rijsq |
1410 |
real ( kind = dp ), intent(inout) :: r_grp |
1411 |
real ( kind = dp ), intent(inout) :: d(3) |
1412 |
real ( kind = dp ), intent(inout) :: d_grp(3) |
1413 |
real ( kind = dp ), intent(inout) :: rCut |
1414 |
real ( kind = dp ) :: r |
1415 |
real ( kind = dp ) :: a_k, b_k, c_k, d_k, dx |
1416 |
integer :: me_i, me_j |
1417 |
integer :: k |
1418 |
|
1419 |
integer :: iHash |
1420 |
|
1421 |
r = sqrt(rijsq) |
1422 |
|
1423 |
vpair = 0.0_dp |
1424 |
fpair(1:3) = 0.0_dp |
1425 |
|
1426 |
#ifdef IS_MPI |
1427 |
me_i = atid_row(i) |
1428 |
me_j = atid_col(j) |
1429 |
#else |
1430 |
me_i = atid(i) |
1431 |
me_j = atid(j) |
1432 |
#endif |
1433 |
|
1434 |
iHash = InteractionHash(me_i, me_j) |
1435 |
|
1436 |
if ( iand(iHash, LJ_PAIR).ne.0 ) then |
1437 |
call do_lj_pair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, & |
1438 |
pot(VDW_POT), f, do_pot) |
1439 |
endif |
1440 |
|
1441 |
if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then |
1442 |
call doElectrostaticPair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, & |
1443 |
pot(ELECTROSTATIC_POT), eFrame, f, t, do_pot) |
1444 |
endif |
1445 |
|
1446 |
if ( iand(iHash, STICKY_PAIR).ne.0 ) then |
1447 |
call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1448 |
pot(HB_POT), A, f, t, do_pot) |
1449 |
endif |
1450 |
|
1451 |
if ( iand(iHash, STICKYPOWER_PAIR).ne.0 ) then |
1452 |
call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1453 |
pot(HB_POT), A, f, t, do_pot) |
1454 |
endif |
1455 |
|
1456 |
if ( iand(iHash, GAYBERNE_PAIR).ne.0 ) then |
1457 |
call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1458 |
pot(VDW_POT), A, f, t, do_pot) |
1459 |
endif |
1460 |
|
1461 |
if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then |
1462 |
call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1463 |
pot(VDW_POT), A, f, t, do_pot) |
1464 |
endif |
1465 |
|
1466 |
if ( iand(iHash, EAM_PAIR).ne.0 ) then |
1467 |
call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1468 |
pot(METALLIC_POT), f, do_pot) |
1469 |
endif |
1470 |
|
1471 |
if ( iand(iHash, SHAPE_PAIR).ne.0 ) then |
1472 |
call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1473 |
pot(VDW_POT), A, f, t, do_pot) |
1474 |
endif |
1475 |
|
1476 |
if ( iand(iHash, SHAPE_LJ).ne.0 ) then |
1477 |
call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1478 |
pot(VDW_POT), A, f, t, do_pot) |
1479 |
endif |
1480 |
|
1481 |
if ( iand(iHash, SC_PAIR).ne.0 ) then |
1482 |
call do_SC_pair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, & |
1483 |
pot(METALLIC_POT), f, do_pot) |
1484 |
endif |
1485 |
|
1486 |
end subroutine do_pair |
1487 |
|
1488 |
subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, rCut, & |
1489 |
do_pot, do_stress, eFrame, A, f, t, pot) |
1490 |
|
1491 |
real( kind = dp ) :: sw |
1492 |
real( kind = dp ), dimension(LR_POT_TYPES) :: pot |
1493 |
real( kind = dp ), dimension(9,nLocal) :: eFrame |
1494 |
real (kind=dp), dimension(9,nLocal) :: A |
1495 |
real (kind=dp), dimension(3,nLocal) :: f |
1496 |
real (kind=dp), dimension(3,nLocal) :: t |
1497 |
|
1498 |
logical, intent(inout) :: do_pot, do_stress |
1499 |
integer, intent(in) :: i, j |
1500 |
real ( kind = dp ), intent(inout) :: rijsq, rcijsq, rCut |
1501 |
real ( kind = dp ) :: r, rc |
1502 |
real ( kind = dp ), intent(inout) :: d(3), dc(3) |
1503 |
|
1504 |
integer :: me_i, me_j, iHash |
1505 |
|
1506 |
r = sqrt(rijsq) |
1507 |
|
1508 |
#ifdef IS_MPI |
1509 |
me_i = atid_row(i) |
1510 |
me_j = atid_col(j) |
1511 |
#else |
1512 |
me_i = atid(i) |
1513 |
me_j = atid(j) |
1514 |
#endif |
1515 |
|
1516 |
iHash = InteractionHash(me_i, me_j) |
1517 |
|
1518 |
if ( iand(iHash, EAM_PAIR).ne.0 ) then |
1519 |
call calc_EAM_prepair_rho(i, j, d, r, rijsq) |
1520 |
endif |
1521 |
|
1522 |
if ( iand(iHash, SC_PAIR).ne.0 ) then |
1523 |
call calc_SC_prepair_rho(i, j, d, r, rijsq, rcut ) |
1524 |
endif |
1525 |
|
1526 |
end subroutine do_prepair |
1527 |
|
1528 |
|
1529 |
subroutine do_preforce(nlocal,pot) |
1530 |
integer :: nlocal |
1531 |
real( kind = dp ),dimension(LR_POT_TYPES) :: pot |
1532 |
|
1533 |
if (FF_uses_EAM .and. SIM_uses_EAM) then |
1534 |
call calc_EAM_preforce_Frho(nlocal,pot(METALLIC_POT)) |
1535 |
endif |
1536 |
if (FF_uses_SC .and. SIM_uses_SC) then |
1537 |
call calc_SC_preforce_Frho(nlocal,pot(METALLIC_POT)) |
1538 |
endif |
1539 |
end subroutine do_preforce |
1540 |
|
1541 |
|
1542 |
subroutine get_interatomic_vector(q_i, q_j, d, r_sq) |
1543 |
|
1544 |
real (kind = dp), dimension(3) :: q_i |
1545 |
real (kind = dp), dimension(3) :: q_j |
1546 |
real ( kind = dp ), intent(out) :: r_sq |
1547 |
real( kind = dp ) :: d(3), scaled(3) |
1548 |
integer i |
1549 |
|
1550 |
d(1) = q_j(1) - q_i(1) |
1551 |
d(2) = q_j(2) - q_i(2) |
1552 |
d(3) = q_j(3) - q_i(3) |
1553 |
|
1554 |
! Wrap back into periodic box if necessary |
1555 |
if ( SIM_uses_PBC ) then |
1556 |
|
1557 |
if( .not.boxIsOrthorhombic ) then |
1558 |
! calc the scaled coordinates. |
1559 |
! scaled = matmul(HmatInv, d) |
1560 |
|
1561 |
scaled(1) = HmatInv(1,1)*d(1) + HmatInv(1,2)*d(2) + HmatInv(1,3)*d(3) |
1562 |
scaled(2) = HmatInv(2,1)*d(1) + HmatInv(2,2)*d(2) + HmatInv(2,3)*d(3) |
1563 |
scaled(3) = HmatInv(3,1)*d(1) + HmatInv(3,2)*d(2) + HmatInv(3,3)*d(3) |
1564 |
|
1565 |
! wrap the scaled coordinates |
1566 |
|
1567 |
scaled(1) = scaled(1) - anint(scaled(1), kind=dp) |
1568 |
scaled(2) = scaled(2) - anint(scaled(2), kind=dp) |
1569 |
scaled(3) = scaled(3) - anint(scaled(3), kind=dp) |
1570 |
|
1571 |
! calc the wrapped real coordinates from the wrapped scaled |
1572 |
! coordinates |
1573 |
! d = matmul(Hmat,scaled) |
1574 |
d(1)= Hmat(1,1)*scaled(1) + Hmat(1,2)*scaled(2) + Hmat(1,3)*scaled(3) |
1575 |
d(2)= Hmat(2,1)*scaled(1) + Hmat(2,2)*scaled(2) + Hmat(2,3)*scaled(3) |
1576 |
d(3)= Hmat(3,1)*scaled(1) + Hmat(3,2)*scaled(2) + Hmat(3,3)*scaled(3) |
1577 |
|
1578 |
else |
1579 |
! calc the scaled coordinates. |
1580 |
|
1581 |
scaled(1) = d(1) * HmatInv(1,1) |
1582 |
scaled(2) = d(2) * HmatInv(2,2) |
1583 |
scaled(3) = d(3) * HmatInv(3,3) |
1584 |
|
1585 |
! wrap the scaled coordinates |
1586 |
|
1587 |
scaled(1) = scaled(1) - anint(scaled(1), kind=dp) |
1588 |
scaled(2) = scaled(2) - anint(scaled(2), kind=dp) |
1589 |
scaled(3) = scaled(3) - anint(scaled(3), kind=dp) |
1590 |
|
1591 |
! calc the wrapped real coordinates from the wrapped scaled |
1592 |
! coordinates |
1593 |
|
1594 |
d(1) = scaled(1)*Hmat(1,1) |
1595 |
d(2) = scaled(2)*Hmat(2,2) |
1596 |
d(3) = scaled(3)*Hmat(3,3) |
1597 |
|
1598 |
endif |
1599 |
|
1600 |
endif |
1601 |
|
1602 |
r_sq = d(1)*d(1) + d(2)*d(2) + d(3)*d(3) |
1603 |
|
1604 |
end subroutine get_interatomic_vector |
1605 |
|
1606 |
subroutine zero_work_arrays() |
1607 |
|
1608 |
#ifdef IS_MPI |
1609 |
|
1610 |
q_Row = 0.0_dp |
1611 |
q_Col = 0.0_dp |
1612 |
|
1613 |
q_group_Row = 0.0_dp |
1614 |
q_group_Col = 0.0_dp |
1615 |
|
1616 |
eFrame_Row = 0.0_dp |
1617 |
eFrame_Col = 0.0_dp |
1618 |
|
1619 |
A_Row = 0.0_dp |
1620 |
A_Col = 0.0_dp |
1621 |
|
1622 |
f_Row = 0.0_dp |
1623 |
f_Col = 0.0_dp |
1624 |
f_Temp = 0.0_dp |
1625 |
|
1626 |
t_Row = 0.0_dp |
1627 |
t_Col = 0.0_dp |
1628 |
t_Temp = 0.0_dp |
1629 |
|
1630 |
pot_Row = 0.0_dp |
1631 |
pot_Col = 0.0_dp |
1632 |
pot_Temp = 0.0_dp |
1633 |
|
1634 |
#endif |
1635 |
|
1636 |
if (FF_uses_EAM .and. SIM_uses_EAM) then |
1637 |
call clean_EAM() |
1638 |
endif |
1639 |
|
1640 |
end subroutine zero_work_arrays |
1641 |
|
1642 |
function skipThisPair(atom1, atom2) result(skip_it) |
1643 |
integer, intent(in) :: atom1 |
1644 |
integer, intent(in), optional :: atom2 |
1645 |
logical :: skip_it |
1646 |
integer :: unique_id_1, unique_id_2 |
1647 |
integer :: me_i,me_j |
1648 |
integer :: i |
1649 |
|
1650 |
skip_it = .false. |
1651 |
|
1652 |
!! there are a number of reasons to skip a pair or a particle |
1653 |
!! mostly we do this to exclude atoms who are involved in short |
1654 |
!! range interactions (bonds, bends, torsions), but we also need |
1655 |
!! to exclude some overcounted interactions that result from |
1656 |
!! the parallel decomposition |
1657 |
|
1658 |
#ifdef IS_MPI |
1659 |
!! in MPI, we have to look up the unique IDs for each atom |
1660 |
unique_id_1 = AtomRowToGlobal(atom1) |
1661 |
#else |
1662 |
!! in the normal loop, the atom numbers are unique |
1663 |
unique_id_1 = atom1 |
1664 |
#endif |
1665 |
|
1666 |
!! We were called with only one atom, so just check the global exclude |
1667 |
!! list for this atom |
1668 |
if (.not. present(atom2)) then |
1669 |
do i = 1, nExcludes_global |
1670 |
if (excludesGlobal(i) == unique_id_1) then |
1671 |
skip_it = .true. |
1672 |
return |
1673 |
end if |
1674 |
end do |
1675 |
return |
1676 |
end if |
1677 |
|
1678 |
#ifdef IS_MPI |
1679 |
unique_id_2 = AtomColToGlobal(atom2) |
1680 |
#else |
1681 |
unique_id_2 = atom2 |
1682 |
#endif |
1683 |
|
1684 |
#ifdef IS_MPI |
1685 |
!! this situation should only arise in MPI simulations |
1686 |
if (unique_id_1 == unique_id_2) then |
1687 |
skip_it = .true. |
1688 |
return |
1689 |
end if |
1690 |
|
1691 |
!! this prevents us from doing the pair on multiple processors |
1692 |
if (unique_id_1 < unique_id_2) then |
1693 |
if (mod(unique_id_1 + unique_id_2,2) == 0) then |
1694 |
skip_it = .true. |
1695 |
return |
1696 |
endif |
1697 |
else |
1698 |
if (mod(unique_id_1 + unique_id_2,2) == 1) then |
1699 |
skip_it = .true. |
1700 |
return |
1701 |
endif |
1702 |
endif |
1703 |
#endif |
1704 |
|
1705 |
!! the rest of these situations can happen in all simulations: |
1706 |
do i = 1, nExcludes_global |
1707 |
if ((excludesGlobal(i) == unique_id_1) .or. & |
1708 |
(excludesGlobal(i) == unique_id_2)) then |
1709 |
skip_it = .true. |
1710 |
return |
1711 |
endif |
1712 |
enddo |
1713 |
|
1714 |
do i = 1, nSkipsForAtom(atom1) |
1715 |
if (skipsForAtom(atom1, i) .eq. unique_id_2) then |
1716 |
skip_it = .true. |
1717 |
return |
1718 |
endif |
1719 |
end do |
1720 |
|
1721 |
return |
1722 |
end function skipThisPair |
1723 |
|
1724 |
function FF_UsesDirectionalAtoms() result(doesit) |
1725 |
logical :: doesit |
1726 |
doesit = FF_uses_DirectionalAtoms |
1727 |
end function FF_UsesDirectionalAtoms |
1728 |
|
1729 |
function FF_RequiresPrepairCalc() result(doesit) |
1730 |
logical :: doesit |
1731 |
doesit = FF_uses_EAM .or. FF_uses_SC & |
1732 |
.or. FF_uses_MEAM |
1733 |
end function FF_RequiresPrepairCalc |
1734 |
|
1735 |
#ifdef PROFILE |
1736 |
function getforcetime() result(totalforcetime) |
1737 |
real(kind=dp) :: totalforcetime |
1738 |
totalforcetime = forcetime |
1739 |
end function getforcetime |
1740 |
#endif |
1741 |
|
1742 |
!! This cleans componets of force arrays belonging only to fortran |
1743 |
|
1744 |
subroutine add_stress_tensor(dpair, fpair, tau) |
1745 |
|
1746 |
real( kind = dp ), dimension(3), intent(in) :: dpair, fpair |
1747 |
real( kind = dp ), dimension(9), intent(inout) :: tau |
1748 |
|
1749 |
! because the d vector is the rj - ri vector, and |
1750 |
! because fx, fy, fz are the force on atom i, we need a |
1751 |
! negative sign here: |
1752 |
|
1753 |
tau(1) = tau(1) - dpair(1) * fpair(1) |
1754 |
tau(2) = tau(2) - dpair(1) * fpair(2) |
1755 |
tau(3) = tau(3) - dpair(1) * fpair(3) |
1756 |
tau(4) = tau(4) - dpair(2) * fpair(1) |
1757 |
tau(5) = tau(5) - dpair(2) * fpair(2) |
1758 |
tau(6) = tau(6) - dpair(2) * fpair(3) |
1759 |
tau(7) = tau(7) - dpair(3) * fpair(1) |
1760 |
tau(8) = tau(8) - dpair(3) * fpair(2) |
1761 |
tau(9) = tau(9) - dpair(3) * fpair(3) |
1762 |
|
1763 |
end subroutine add_stress_tensor |
1764 |
|
1765 |
end module doForces |