45 |
|
|
46 |
|
!! @author Charles F. Vardeman II |
47 |
|
!! @author Matthew Meineke |
48 |
< |
!! @version $Id: doForces.F90,v 1.27 2005-08-09 19:40:56 chuckv Exp $, $Date: 2005-08-09 19:40:56 $, $Name: not supported by cvs2svn $, $Revision: 1.27 $ |
48 |
> |
!! @version $Id: doForces.F90,v 1.48 2005-09-21 17:20:10 chrisfen Exp $, $Date: 2005-09-21 17:20:10 $, $Name: not supported by cvs2svn $, $Revision: 1.48 $ |
49 |
|
|
50 |
|
|
51 |
|
module doForces |
58 |
|
use lj |
59 |
|
use sticky |
60 |
|
use electrostatic_module |
61 |
< |
use reaction_field |
61 |
> |
use reaction_field_module |
62 |
|
use gb_pair |
63 |
|
use shapes |
64 |
|
use vector_class |
73 |
|
|
74 |
|
#define __FORTRAN90 |
75 |
|
#include "UseTheForce/fSwitchingFunction.h" |
76 |
+ |
#include "UseTheForce/fCutoffPolicy.h" |
77 |
|
#include "UseTheForce/DarkSide/fInteractionMap.h" |
78 |
+ |
#include "UseTheForce/DarkSide/fElectrostaticSummationMethod.h" |
79 |
|
|
80 |
+ |
|
81 |
|
INTEGER, PARAMETER:: PREPAIR_LOOP = 1 |
82 |
|
INTEGER, PARAMETER:: PAIR_LOOP = 2 |
83 |
|
|
81 |
– |
logical, save :: haveRlist = .false. |
84 |
|
logical, save :: haveNeighborList = .false. |
85 |
|
logical, save :: haveSIMvariables = .false. |
86 |
|
logical, save :: haveSaneForceField = .false. |
87 |
< |
logical, save :: haveInteractionMap = .false. |
87 |
> |
logical, save :: haveInteractionHash = .false. |
88 |
> |
logical, save :: haveGtypeCutoffMap = .false. |
89 |
> |
logical, save :: haveDefaultCutoffs = .false. |
90 |
> |
logical, save :: haveRlist = .false. |
91 |
|
|
92 |
|
logical, save :: FF_uses_DirectionalAtoms |
88 |
– |
logical, save :: FF_uses_LennardJones |
89 |
– |
logical, save :: FF_uses_Electrostatics |
90 |
– |
logical, save :: FF_uses_Charges |
93 |
|
logical, save :: FF_uses_Dipoles |
92 |
– |
logical, save :: FF_uses_Quadrupoles |
93 |
– |
logical, save :: FF_uses_Sticky |
94 |
– |
logical, save :: FF_uses_StickyPower |
94 |
|
logical, save :: FF_uses_GayBerne |
95 |
|
logical, save :: FF_uses_EAM |
97 |
– |
logical, save :: FF_uses_Shapes |
98 |
– |
logical, save :: FF_uses_FLARB |
99 |
– |
logical, save :: FF_uses_RF |
96 |
|
|
97 |
|
logical, save :: SIM_uses_DirectionalAtoms |
102 |
– |
logical, save :: SIM_uses_LennardJones |
103 |
– |
logical, save :: SIM_uses_Electrostatics |
104 |
– |
logical, save :: SIM_uses_Charges |
105 |
– |
logical, save :: SIM_uses_Dipoles |
106 |
– |
logical, save :: SIM_uses_Quadrupoles |
107 |
– |
logical, save :: SIM_uses_Sticky |
108 |
– |
logical, save :: SIM_uses_StickyPower |
109 |
– |
logical, save :: SIM_uses_GayBerne |
98 |
|
logical, save :: SIM_uses_EAM |
111 |
– |
logical, save :: SIM_uses_Shapes |
112 |
– |
logical, save :: SIM_uses_FLARB |
113 |
– |
logical, save :: SIM_uses_RF |
99 |
|
logical, save :: SIM_requires_postpair_calc |
100 |
|
logical, save :: SIM_requires_prepair_calc |
101 |
|
logical, save :: SIM_uses_PBC |
117 |
– |
logical, save :: SIM_uses_molecular_cutoffs |
102 |
|
|
103 |
+ |
integer, save :: electrostaticSummationMethod |
104 |
|
|
105 |
|
public :: init_FF |
106 |
+ |
public :: setDefaultCutoffs |
107 |
|
public :: do_force_loop |
108 |
< |
! public :: setRlistDF |
109 |
< |
!public :: addInteraction |
110 |
< |
!public :: setInteractionHash |
111 |
< |
!public :: getInteractionHash |
112 |
< |
public :: createInteractionMap |
113 |
< |
public :: createGroupCutoffs |
108 |
> |
public :: createInteractionHash |
109 |
> |
public :: createGtypeCutoffMap |
110 |
> |
public :: getStickyCut |
111 |
> |
public :: getStickyPowerCut |
112 |
> |
public :: getGayBerneCut |
113 |
> |
public :: getEAMCut |
114 |
> |
public :: getShapeCut |
115 |
|
|
116 |
|
#ifdef PROFILE |
117 |
|
public :: getforcetime |
120 |
|
integer :: nLoops |
121 |
|
#endif |
122 |
|
|
123 |
< |
!! Variables for cutoff mapping and interaction mapping |
124 |
< |
! Bit hash to determine pair-pair interactions. |
125 |
< |
integer, dimension(:,:),allocatable :: InteractionHash |
126 |
< |
!! Cuttoffs in OOPSE are handled on a Group-Group pair basis. |
140 |
< |
! Largest cutoff for atypes for all potentials |
141 |
< |
real(kind=dp), dimension(:), allocatable :: atypeMaxCuttoff |
142 |
< |
! Largest cutoff for groups |
123 |
> |
!! Variables for cutoff mapping and interaction mapping |
124 |
> |
! Bit hash to determine pair-pair interactions. |
125 |
> |
integer, dimension(:,:), allocatable :: InteractionHash |
126 |
> |
real(kind=dp), dimension(:), allocatable :: atypeMaxCutoff |
127 |
|
real(kind=dp), dimension(:), allocatable :: groupMaxCutoff |
128 |
< |
! Group to Gtype transformation Map |
145 |
< |
integer,dimension(:), allocatable :: groupToGtype |
146 |
< |
! Group Type Max Cutoff |
128 |
> |
integer, dimension(:), allocatable :: groupToGtype |
129 |
|
real(kind=dp), dimension(:), allocatable :: gtypeMaxCutoff |
130 |
< |
! GroupType definition |
131 |
< |
type ::gtype |
132 |
< |
real(kind=dp) :: rcut ! Group Cutoff |
133 |
< |
real(kind=dp) :: rcutsq ! Group Cutoff Squared |
134 |
< |
real(kind=dp) :: rlistsq ! List cutoff Squared |
135 |
< |
end type gtype |
130 |
> |
type ::gtypeCutoffs |
131 |
> |
real(kind=dp) :: rcut |
132 |
> |
real(kind=dp) :: rcutsq |
133 |
> |
real(kind=dp) :: rlistsq |
134 |
> |
end type gtypeCutoffs |
135 |
> |
type(gtypeCutoffs), dimension(:,:), allocatable :: gtypeCutoffMap |
136 |
|
|
137 |
< |
type(gtype), dimension(:,:), allocatable :: gtypeCutoffMap |
137 |
> |
integer, save :: cutoffPolicy = TRADITIONAL_CUTOFF_POLICY |
138 |
> |
real(kind=dp),save :: defaultRcut, defaultRsw, defaultRlist |
139 |
|
|
140 |
|
contains |
141 |
|
|
142 |
< |
|
160 |
< |
subroutine createInteractionMap(status) |
142 |
> |
subroutine createInteractionHash(status) |
143 |
|
integer :: nAtypes |
144 |
|
integer, intent(out) :: status |
145 |
|
integer :: i |
146 |
|
integer :: j |
147 |
< |
integer :: ihash |
166 |
< |
real(kind=dp) :: myRcut |
147 |
> |
integer :: iHash |
148 |
|
!! Test Types |
149 |
|
logical :: i_is_LJ |
150 |
|
logical :: i_is_Elect |
160 |
|
logical :: j_is_GB |
161 |
|
logical :: j_is_EAM |
162 |
|
logical :: j_is_Shape |
163 |
< |
|
163 |
> |
real(kind=dp) :: myRcut |
164 |
> |
|
165 |
|
status = 0 |
166 |
|
|
167 |
|
if (.not. associated(atypes)) then |
168 |
< |
call handleError("atype", "atypes was not present before call of createDefaultInteractionHash!") |
168 |
> |
call handleError("atype", "atypes was not present before call of createInteractionHash!") |
169 |
|
status = -1 |
170 |
|
return |
171 |
|
endif |
180 |
|
if (.not. allocated(InteractionHash)) then |
181 |
|
allocate(InteractionHash(nAtypes,nAtypes)) |
182 |
|
endif |
183 |
+ |
|
184 |
+ |
if (.not. allocated(atypeMaxCutoff)) then |
185 |
+ |
allocate(atypeMaxCutoff(nAtypes)) |
186 |
+ |
endif |
187 |
|
|
188 |
|
do i = 1, nAtypes |
189 |
|
call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ) |
243 |
|
|
244 |
|
end do |
245 |
|
|
246 |
< |
haveInteractionMap = .true. |
247 |
< |
end subroutine createInteractionMap |
246 |
> |
haveInteractionHash = .true. |
247 |
> |
end subroutine createInteractionHash |
248 |
|
|
249 |
< |
subroutine createGroupCutoffs(skinThickness,defaultrList,stat) |
264 |
< |
real(kind=dp), intent(in), optional :: defaultRList |
265 |
< |
real(kind-dp), intent(in), :: skinThickenss |
266 |
< |
! Query each potential and return the cutoff for that potential. We |
267 |
< |
! build the neighbor list based on the largest cutoff value for that |
268 |
< |
! atype. Each potential can decide whether to calculate the force for |
269 |
< |
! that atype based upon it's own cutoff. |
270 |
< |
|
249 |
> |
subroutine createGtypeCutoffMap(stat) |
250 |
|
|
251 |
< |
real(kind=dp), intent(in), optional :: defaultRCut, defaultSkinThickness |
251 |
> |
integer, intent(out), optional :: stat |
252 |
> |
logical :: i_is_LJ |
253 |
> |
logical :: i_is_Elect |
254 |
> |
logical :: i_is_Sticky |
255 |
> |
logical :: i_is_StickyP |
256 |
> |
logical :: i_is_GB |
257 |
> |
logical :: i_is_EAM |
258 |
> |
logical :: i_is_Shape |
259 |
> |
logical :: GtypeFound |
260 |
|
|
261 |
< |
integer :: iMap |
262 |
< |
integer :: map_i,map_j |
263 |
< |
real(kind=dp) :: thisRCut = 0.0_dp |
264 |
< |
real(kind=dp) :: actualCutoff = 0.0_dp |
265 |
< |
integer, intent(out) :: stat |
279 |
< |
integer :: nAtypes |
280 |
< |
integer :: myStatus |
261 |
> |
integer :: myStatus, nAtypes, i, j, istart, iend, jstart, jend |
262 |
> |
integer :: n_in_i, me_i, ia, g, atom1, nGroupTypes |
263 |
> |
integer :: nGroupsInRow |
264 |
> |
real(kind=dp):: thisSigma, bigSigma, thisRcut, tol, skin |
265 |
> |
real(kind=dp) :: biggestAtypeCutoff |
266 |
|
|
267 |
|
stat = 0 |
268 |
< |
if (.not. haveInteractionMap) then |
269 |
< |
|
285 |
< |
call createInteractionMap(myStatus) |
286 |
< |
|
268 |
> |
if (.not. haveInteractionHash) then |
269 |
> |
call createInteractionHash(myStatus) |
270 |
|
if (myStatus .ne. 0) then |
271 |
< |
write(default_error, *) 'createInteractionMap failed in doForces!' |
271 |
> |
write(default_error, *) 'createInteractionHash failed in doForces!' |
272 |
|
stat = -1 |
273 |
|
return |
274 |
|
endif |
275 |
|
endif |
276 |
< |
|
277 |
< |
nAtypes = getSize(atypes) |
278 |
< |
!! If we pass a default rcut, set all atypes to that cutoff distance |
279 |
< |
if(present(defaultRList)) then |
280 |
< |
InteractionMap(:,:)%rCut = defaultRCut |
281 |
< |
InteractionMap(:,:)%rCutSq = defaultRCut*defaultRCut |
282 |
< |
InteractionMap(:,:)%rListSq = (defaultRCut+defaultSkinThickness)**2 |
283 |
< |
haveRlist = .true. |
284 |
< |
return |
285 |
< |
end if |
286 |
< |
|
287 |
< |
do map_i = 1,nAtypes |
288 |
< |
do map_j = map_i,nAtypes |
289 |
< |
iMap = InteractionMap(map_i, map_j)%InteractionHash |
276 |
> |
#ifdef IS_MPI |
277 |
> |
nGroupsInRow = getNgroupsInRow(plan_group_row) |
278 |
> |
#endif |
279 |
> |
nAtypes = getSize(atypes) |
280 |
> |
! Set all of the initial cutoffs to zero. |
281 |
> |
atypeMaxCutoff = 0.0_dp |
282 |
> |
do i = 1, nAtypes |
283 |
> |
if (SimHasAtype(i)) then |
284 |
> |
call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ) |
285 |
> |
call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect) |
286 |
> |
call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky) |
287 |
> |
call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP) |
288 |
> |
call getElementProperty(atypes, i, "is_GayBerne", i_is_GB) |
289 |
> |
call getElementProperty(atypes, i, "is_EAM", i_is_EAM) |
290 |
> |
call getElementProperty(atypes, i, "is_Shape", i_is_Shape) |
291 |
|
|
292 |
< |
if ( iand(iMap, LJ_PAIR).ne.0 ) then |
293 |
< |
! thisRCut = getLJCutOff(map_i,map_j) |
294 |
< |
if (thisRcut > actualCutoff) actualCutoff = thisRcut |
292 |
> |
|
293 |
> |
if (haveDefaultCutoffs) then |
294 |
> |
atypeMaxCutoff(i) = defaultRcut |
295 |
> |
else |
296 |
> |
if (i_is_LJ) then |
297 |
> |
thisRcut = getSigma(i) * 2.5_dp |
298 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
299 |
> |
endif |
300 |
> |
if (i_is_Elect) then |
301 |
> |
thisRcut = defaultRcut |
302 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
303 |
> |
endif |
304 |
> |
if (i_is_Sticky) then |
305 |
> |
thisRcut = getStickyCut(i) |
306 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
307 |
> |
endif |
308 |
> |
if (i_is_StickyP) then |
309 |
> |
thisRcut = getStickyPowerCut(i) |
310 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
311 |
> |
endif |
312 |
> |
if (i_is_GB) then |
313 |
> |
thisRcut = getGayBerneCut(i) |
314 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
315 |
> |
endif |
316 |
> |
if (i_is_EAM) then |
317 |
> |
thisRcut = getEAMCut(i) |
318 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
319 |
> |
endif |
320 |
> |
if (i_is_Shape) then |
321 |
> |
thisRcut = getShapeCut(i) |
322 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
323 |
> |
endif |
324 |
|
endif |
325 |
|
|
313 |
– |
if ( iand(iMap, ELECTROSTATIC_PAIR).ne.0 ) then |
314 |
– |
! thisRCut = getElectrostaticCutOff(map_i,map_j) |
315 |
– |
if (thisRcut > actualCutoff) actualCutoff = thisRcut |
316 |
– |
endif |
326 |
|
|
327 |
< |
if ( iand(iMap, STICKY_PAIR).ne.0 ) then |
328 |
< |
! thisRCut = getStickyCutOff(map_i,map_j) |
329 |
< |
if (thisRcut > actualCutoff) actualCutoff = thisRcut |
321 |
< |
endif |
322 |
< |
|
323 |
< |
if ( iand(iMap, STICKYPOWER_PAIR).ne.0 ) then |
324 |
< |
! thisRCut = getStickyPowerCutOff(map_i,map_j) |
325 |
< |
if (thisRcut > actualCutoff) actualCutoff = thisRcut |
326 |
< |
endif |
327 |
< |
|
328 |
< |
if ( iand(iMap, GAYBERNE_PAIR).ne.0 ) then |
329 |
< |
! thisRCut = getGayberneCutOff(map_i,map_j) |
330 |
< |
if (thisRcut > actualCutoff) actualCutoff = thisRcut |
331 |
< |
endif |
332 |
< |
|
333 |
< |
if ( iand(iMap, GAYBERNE_LJ).ne.0 ) then |
334 |
< |
! thisRCut = getGaybrneLJCutOff(map_i,map_j) |
335 |
< |
if (thisRcut > actualCutoff) actualCutoff = thisRcut |
336 |
< |
endif |
337 |
< |
|
338 |
< |
if ( iand(iMap, EAM_PAIR).ne.0 ) then |
339 |
< |
! thisRCut = getEAMCutOff(map_i,map_j) |
340 |
< |
if (thisRcut > actualCutoff) actualCutoff = thisRcut |
341 |
< |
endif |
342 |
< |
|
343 |
< |
if ( iand(iMap, SHAPE_PAIR).ne.0 ) then |
344 |
< |
! thisRCut = getShapeCutOff(map_i,map_j) |
345 |
< |
if (thisRcut > actualCutoff) actualCutoff = thisRcut |
346 |
< |
endif |
347 |
< |
|
348 |
< |
if ( iand(iMap, SHAPE_LJ).ne.0 ) then |
349 |
< |
! thisRCut = getShapeLJCutOff(map_i,map_j) |
350 |
< |
if (thisRcut > actualCutoff) actualCutoff = thisRcut |
351 |
< |
endif |
352 |
< |
InteractionMap(map_i, map_j)%rCut = actualCutoff |
353 |
< |
InteractionMap(map_i, map_j)%rCutSq = actualCutoff * actualCutoff |
354 |
< |
InteractionMap(map_i, map_j)%rListSq = (actualCutoff + skinThickness)**2 |
327 |
> |
if (atypeMaxCutoff(i).gt.biggestAtypeCutoff) then |
328 |
> |
biggestAtypeCutoff = atypeMaxCutoff(i) |
329 |
> |
endif |
330 |
|
|
331 |
< |
InteractionMap(map_j, map_i)%rCut = InteractionMap(map_i, map_j)%rCut |
332 |
< |
InteractionMap(map_j, map_i)%rCutSq = InteractionMap(map_i, map_j)%rCutSq |
333 |
< |
InteractionMap(map_j, map_i)%rListSq = InteractionMap(map_i, map_j)%rListSq |
334 |
< |
end do |
335 |
< |
end do |
336 |
< |
! now the groups |
331 |
> |
endif |
332 |
> |
enddo |
333 |
> |
|
334 |
> |
nGroupTypes = 0 |
335 |
> |
|
336 |
> |
istart = 1 |
337 |
> |
#ifdef IS_MPI |
338 |
> |
iend = nGroupsInRow |
339 |
> |
#else |
340 |
> |
iend = nGroups |
341 |
> |
#endif |
342 |
> |
|
343 |
> |
!! allocate the groupToGtype and gtypeMaxCutoff here. |
344 |
> |
if(.not.allocated(groupToGtype)) then |
345 |
> |
allocate(groupToGtype(iend)) |
346 |
> |
allocate(groupMaxCutoff(iend)) |
347 |
> |
allocate(gtypeMaxCutoff(iend)) |
348 |
> |
groupMaxCutoff = 0.0_dp |
349 |
> |
gtypeMaxCutoff = 0.0_dp |
350 |
> |
endif |
351 |
> |
!! first we do a single loop over the cutoff groups to find the |
352 |
> |
!! largest cutoff for any atypes present in this group. We also |
353 |
> |
!! create gtypes at this point. |
354 |
> |
|
355 |
> |
tol = 1.0d-6 |
356 |
> |
|
357 |
> |
do i = istart, iend |
358 |
> |
n_in_i = groupStartRow(i+1) - groupStartRow(i) |
359 |
> |
groupMaxCutoff(i) = 0.0_dp |
360 |
> |
do ia = groupStartRow(i), groupStartRow(i+1)-1 |
361 |
> |
atom1 = groupListRow(ia) |
362 |
> |
#ifdef IS_MPI |
363 |
> |
me_i = atid_row(atom1) |
364 |
> |
#else |
365 |
> |
me_i = atid(atom1) |
366 |
> |
#endif |
367 |
> |
if (atypeMaxCutoff(me_i).gt.groupMaxCutoff(i)) then |
368 |
> |
groupMaxCutoff(i)=atypeMaxCutoff(me_i) |
369 |
> |
endif |
370 |
> |
enddo |
371 |
|
|
372 |
+ |
if (nGroupTypes.eq.0) then |
373 |
+ |
nGroupTypes = nGroupTypes + 1 |
374 |
+ |
gtypeMaxCutoff(nGroupTypes) = groupMaxCutoff(i) |
375 |
+ |
groupToGtype(i) = nGroupTypes |
376 |
+ |
else |
377 |
+ |
GtypeFound = .false. |
378 |
+ |
do g = 1, nGroupTypes |
379 |
+ |
if ( abs(groupMaxCutoff(i) - gtypeMaxCutoff(g)).lt.tol) then |
380 |
+ |
groupToGtype(i) = g |
381 |
+ |
GtypeFound = .true. |
382 |
+ |
endif |
383 |
+ |
enddo |
384 |
+ |
if (.not.GtypeFound) then |
385 |
+ |
nGroupTypes = nGroupTypes + 1 |
386 |
+ |
gtypeMaxCutoff(nGroupTypes) = groupMaxCutoff(i) |
387 |
+ |
groupToGtype(i) = nGroupTypes |
388 |
+ |
endif |
389 |
+ |
endif |
390 |
+ |
enddo |
391 |
|
|
392 |
+ |
!! allocate the gtypeCutoffMap here. |
393 |
+ |
allocate(gtypeCutoffMap(nGroupTypes,nGroupTypes)) |
394 |
+ |
!! then we do a double loop over all the group TYPES to find the cutoff |
395 |
+ |
!! map between groups of two types |
396 |
+ |
|
397 |
+ |
do i = 1, nGroupTypes |
398 |
+ |
do j = 1, nGroupTypes |
399 |
+ |
|
400 |
+ |
select case(cutoffPolicy) |
401 |
+ |
case(TRADITIONAL_CUTOFF_POLICY) |
402 |
+ |
thisRcut = maxval(gtypeMaxCutoff) |
403 |
+ |
case(MIX_CUTOFF_POLICY) |
404 |
+ |
thisRcut = 0.5_dp * (gtypeMaxCutoff(i) + gtypeMaxCutoff(j)) |
405 |
+ |
case(MAX_CUTOFF_POLICY) |
406 |
+ |
thisRcut = max(gtypeMaxCutoff(i), gtypeMaxCutoff(j)) |
407 |
+ |
case default |
408 |
+ |
call handleError("createGtypeCutoffMap", "Unknown Cutoff Policy") |
409 |
+ |
return |
410 |
+ |
end select |
411 |
+ |
gtypeCutoffMap(i,j)%rcut = thisRcut |
412 |
+ |
gtypeCutoffMap(i,j)%rcutsq = thisRcut*thisRcut |
413 |
+ |
skin = defaultRlist - defaultRcut |
414 |
+ |
gtypeCutoffMap(i,j)%rlistsq = (thisRcut + skin)**2 |
415 |
|
|
416 |
< |
haveRlist = .true. |
366 |
< |
end subroutine createGroupCutoffs |
416 |
> |
! sanity check |
417 |
|
|
418 |
+ |
if (haveDefaultCutoffs) then |
419 |
+ |
if (abs(gtypeCutoffMap(i,j)%rcut - defaultRcut).gt.0.0001) then |
420 |
+ |
call handleError("createGtypeCutoffMap", "user-specified rCut does not match computed group Cutoff") |
421 |
+ |
endif |
422 |
+ |
endif |
423 |
+ |
enddo |
424 |
+ |
enddo |
425 |
+ |
|
426 |
+ |
haveGtypeCutoffMap = .true. |
427 |
+ |
end subroutine createGtypeCutoffMap |
428 |
+ |
|
429 |
+ |
subroutine setDefaultCutoffs(defRcut, defRsw, defRlist, cutPolicy) |
430 |
+ |
real(kind=dp),intent(in) :: defRcut, defRsw, defRlist |
431 |
+ |
integer, intent(in) :: cutPolicy |
432 |
+ |
|
433 |
+ |
defaultRcut = defRcut |
434 |
+ |
defaultRsw = defRsw |
435 |
+ |
defaultRlist = defRlist |
436 |
+ |
cutoffPolicy = cutPolicy |
437 |
+ |
|
438 |
+ |
haveDefaultCutoffs = .true. |
439 |
+ |
end subroutine setDefaultCutoffs |
440 |
+ |
|
441 |
+ |
subroutine setCutoffPolicy(cutPolicy) |
442 |
+ |
|
443 |
+ |
integer, intent(in) :: cutPolicy |
444 |
+ |
cutoffPolicy = cutPolicy |
445 |
+ |
call createGtypeCutoffMap() |
446 |
+ |
end subroutine setCutoffPolicy |
447 |
+ |
|
448 |
+ |
|
449 |
|
subroutine setSimVariables() |
450 |
|
SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms() |
370 |
– |
SIM_uses_LennardJones = SimUsesLennardJones() |
371 |
– |
SIM_uses_Electrostatics = SimUsesElectrostatics() |
372 |
– |
SIM_uses_Charges = SimUsesCharges() |
373 |
– |
SIM_uses_Dipoles = SimUsesDipoles() |
374 |
– |
SIM_uses_Sticky = SimUsesSticky() |
375 |
– |
SIM_uses_StickyPower = SimUsesStickyPower() |
376 |
– |
SIM_uses_GayBerne = SimUsesGayBerne() |
451 |
|
SIM_uses_EAM = SimUsesEAM() |
378 |
– |
SIM_uses_Shapes = SimUsesShapes() |
379 |
– |
SIM_uses_FLARB = SimUsesFLARB() |
380 |
– |
SIM_uses_RF = SimUsesRF() |
452 |
|
SIM_requires_postpair_calc = SimRequiresPostpairCalc() |
453 |
|
SIM_requires_prepair_calc = SimRequiresPrepairCalc() |
454 |
|
SIM_uses_PBC = SimUsesPBC() |
465 |
|
|
466 |
|
error = 0 |
467 |
|
|
468 |
< |
if (.not. haveInteractionMap) then |
398 |
< |
|
468 |
> |
if (.not. haveInteractionHash) then |
469 |
|
myStatus = 0 |
470 |
< |
call createInteractionMap(myStatus) |
401 |
< |
|
470 |
> |
call createInteractionHash(myStatus) |
471 |
|
if (myStatus .ne. 0) then |
472 |
< |
write(default_error, *) 'createInteractionMap failed in doForces!' |
472 |
> |
write(default_error, *) 'createInteractionHash failed in doForces!' |
473 |
|
error = -1 |
474 |
|
return |
475 |
|
endif |
476 |
|
endif |
477 |
|
|
478 |
+ |
if (.not. haveGtypeCutoffMap) then |
479 |
+ |
myStatus = 0 |
480 |
+ |
call createGtypeCutoffMap(myStatus) |
481 |
+ |
if (myStatus .ne. 0) then |
482 |
+ |
write(default_error, *) 'createGtypeCutoffMap failed in doForces!' |
483 |
+ |
error = -1 |
484 |
+ |
return |
485 |
+ |
endif |
486 |
+ |
endif |
487 |
+ |
|
488 |
|
if (.not. haveSIMvariables) then |
489 |
|
call setSimVariables() |
490 |
|
endif |
491 |
|
|
492 |
< |
if (.not. haveRlist) then |
493 |
< |
write(default_error, *) 'rList has not been set in doForces!' |
494 |
< |
error = -1 |
495 |
< |
return |
496 |
< |
endif |
492 |
> |
! if (.not. haveRlist) then |
493 |
> |
! write(default_error, *) 'rList has not been set in doForces!' |
494 |
> |
! error = -1 |
495 |
> |
! return |
496 |
> |
! endif |
497 |
|
|
498 |
|
if (.not. haveNeighborList) then |
499 |
|
write(default_error, *) 'neighbor list has not been initialized in doForces!' |
518 |
|
end subroutine doReadyCheck |
519 |
|
|
520 |
|
|
521 |
< |
subroutine init_FF(use_RF_c, thisStat) |
521 |
> |
subroutine init_FF(thisESM, thisStat) |
522 |
|
|
523 |
< |
logical, intent(in) :: use_RF_c |
445 |
< |
|
523 |
> |
integer, intent(in) :: thisESM |
524 |
|
integer, intent(out) :: thisStat |
525 |
|
integer :: my_status, nMatches |
526 |
|
integer, pointer :: MatchList(:) => null() |
529 |
|
!! assume things are copacetic, unless they aren't |
530 |
|
thisStat = 0 |
531 |
|
|
532 |
< |
!! Fortran's version of a cast: |
455 |
< |
FF_uses_RF = use_RF_c |
532 |
> |
electrostaticSummationMethod = thisESM |
533 |
|
|
534 |
|
!! init_FF is called *after* all of the atom types have been |
535 |
|
!! defined in atype_module using the new_atype subroutine. |
538 |
|
!! interactions are used by the force field. |
539 |
|
|
540 |
|
FF_uses_DirectionalAtoms = .false. |
464 |
– |
FF_uses_LennardJones = .false. |
465 |
– |
FF_uses_Electrostatics = .false. |
466 |
– |
FF_uses_Charges = .false. |
541 |
|
FF_uses_Dipoles = .false. |
468 |
– |
FF_uses_Sticky = .false. |
469 |
– |
FF_uses_StickyPower = .false. |
542 |
|
FF_uses_GayBerne = .false. |
543 |
|
FF_uses_EAM = .false. |
472 |
– |
FF_uses_Shapes = .false. |
473 |
– |
FF_uses_FLARB = .false. |
544 |
|
|
545 |
|
call getMatchingElementList(atypes, "is_Directional", .true., & |
546 |
|
nMatches, MatchList) |
547 |
|
if (nMatches .gt. 0) FF_uses_DirectionalAtoms = .true. |
548 |
|
|
479 |
– |
call getMatchingElementList(atypes, "is_LennardJones", .true., & |
480 |
– |
nMatches, MatchList) |
481 |
– |
if (nMatches .gt. 0) FF_uses_LennardJones = .true. |
482 |
– |
|
483 |
– |
call getMatchingElementList(atypes, "is_Electrostatic", .true., & |
484 |
– |
nMatches, MatchList) |
485 |
– |
if (nMatches .gt. 0) then |
486 |
– |
FF_uses_Electrostatics = .true. |
487 |
– |
endif |
488 |
– |
|
489 |
– |
call getMatchingElementList(atypes, "is_Charge", .true., & |
490 |
– |
nMatches, MatchList) |
491 |
– |
if (nMatches .gt. 0) then |
492 |
– |
FF_uses_Charges = .true. |
493 |
– |
FF_uses_Electrostatics = .true. |
494 |
– |
endif |
495 |
– |
|
549 |
|
call getMatchingElementList(atypes, "is_Dipole", .true., & |
550 |
|
nMatches, MatchList) |
551 |
< |
if (nMatches .gt. 0) then |
499 |
< |
FF_uses_Dipoles = .true. |
500 |
< |
FF_uses_Electrostatics = .true. |
501 |
< |
FF_uses_DirectionalAtoms = .true. |
502 |
< |
endif |
503 |
< |
|
504 |
< |
call getMatchingElementList(atypes, "is_Quadrupole", .true., & |
505 |
< |
nMatches, MatchList) |
506 |
< |
if (nMatches .gt. 0) then |
507 |
< |
FF_uses_Quadrupoles = .true. |
508 |
< |
FF_uses_Electrostatics = .true. |
509 |
< |
FF_uses_DirectionalAtoms = .true. |
510 |
< |
endif |
511 |
< |
|
512 |
< |
call getMatchingElementList(atypes, "is_Sticky", .true., nMatches, & |
513 |
< |
MatchList) |
514 |
< |
if (nMatches .gt. 0) then |
515 |
< |
FF_uses_Sticky = .true. |
516 |
< |
FF_uses_DirectionalAtoms = .true. |
517 |
< |
endif |
518 |
< |
|
519 |
< |
call getMatchingElementList(atypes, "is_StickyPower", .true., nMatches, & |
520 |
< |
MatchList) |
521 |
< |
if (nMatches .gt. 0) then |
522 |
< |
FF_uses_StickyPower = .true. |
523 |
< |
FF_uses_DirectionalAtoms = .true. |
524 |
< |
endif |
551 |
> |
if (nMatches .gt. 0) FF_uses_Dipoles = .true. |
552 |
|
|
553 |
|
call getMatchingElementList(atypes, "is_GayBerne", .true., & |
554 |
|
nMatches, MatchList) |
555 |
< |
if (nMatches .gt. 0) then |
529 |
< |
FF_uses_GayBerne = .true. |
530 |
< |
FF_uses_DirectionalAtoms = .true. |
531 |
< |
endif |
555 |
> |
if (nMatches .gt. 0) FF_uses_GayBerne = .true. |
556 |
|
|
557 |
|
call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList) |
558 |
|
if (nMatches .gt. 0) FF_uses_EAM = .true. |
559 |
|
|
536 |
– |
call getMatchingElementList(atypes, "is_Shape", .true., & |
537 |
– |
nMatches, MatchList) |
538 |
– |
if (nMatches .gt. 0) then |
539 |
– |
FF_uses_Shapes = .true. |
540 |
– |
FF_uses_DirectionalAtoms = .true. |
541 |
– |
endif |
560 |
|
|
543 |
– |
call getMatchingElementList(atypes, "is_FLARB", .true., & |
544 |
– |
nMatches, MatchList) |
545 |
– |
if (nMatches .gt. 0) FF_uses_FLARB = .true. |
546 |
– |
|
547 |
– |
!! Assume sanity (for the sake of argument) |
561 |
|
haveSaneForceField = .true. |
562 |
|
|
563 |
< |
!! check to make sure the FF_uses_RF setting makes sense |
563 |
> |
!! check to make sure the reaction field setting makes sense |
564 |
|
|
565 |
< |
if (FF_uses_dipoles) then |
566 |
< |
if (FF_uses_RF) then |
565 |
> |
if (FF_uses_Dipoles) then |
566 |
> |
if (electrostaticSummationMethod == REACTION_FIELD) then |
567 |
|
dielect = getDielect() |
568 |
|
call initialize_rf(dielect) |
569 |
|
endif |
570 |
|
else |
571 |
< |
if (FF_uses_RF) then |
571 |
> |
if (electrostaticSummationMethod == REACTION_FIELD) then |
572 |
|
write(default_error,*) 'Using Reaction Field with no dipoles? Huh?' |
573 |
|
thisStat = -1 |
574 |
|
haveSaneForceField = .false. |
576 |
|
endif |
577 |
|
endif |
578 |
|
|
566 |
– |
!sticky module does not contain check_sticky_FF anymore |
567 |
– |
!if (FF_uses_sticky) then |
568 |
– |
! call check_sticky_FF(my_status) |
569 |
– |
! if (my_status /= 0) then |
570 |
– |
! thisStat = -1 |
571 |
– |
! haveSaneForceField = .false. |
572 |
– |
! return |
573 |
– |
! end if |
574 |
– |
!endif |
575 |
– |
|
579 |
|
if (FF_uses_EAM) then |
580 |
|
call init_EAM_FF(my_status) |
581 |
|
if (my_status /= 0) then |
595 |
|
endif |
596 |
|
endif |
597 |
|
|
595 |
– |
if (FF_uses_GayBerne .and. FF_uses_LennardJones) then |
596 |
– |
endif |
597 |
– |
|
598 |
|
if (.not. haveNeighborList) then |
599 |
|
!! Create neighbor lists |
600 |
|
call expandNeighborList(nLocal, my_status) |
658 |
|
integer :: localError |
659 |
|
integer :: propPack_i, propPack_j |
660 |
|
integer :: loopStart, loopEnd, loop |
661 |
< |
integer :: iMap |
661 |
> |
integer :: iHash |
662 |
|
real(kind=dp) :: listSkin = 1.0 |
663 |
|
|
664 |
|
!! initialize local variables |
750 |
|
#endif |
751 |
|
outer: do i = istart, iend |
752 |
|
|
753 |
– |
#ifdef IS_MPI |
754 |
– |
me_i = atid_row(i) |
755 |
– |
#else |
756 |
– |
me_i = atid(i) |
757 |
– |
#endif |
758 |
– |
|
753 |
|
if (update_nlist) point(i) = nlist + 1 |
754 |
|
|
755 |
|
n_in_i = groupStartRow(i+1) - groupStartRow(i) |
784 |
|
me_j = atid(j) |
785 |
|
call get_interatomic_vector(q_group(:,i), & |
786 |
|
q_group(:,j), d_grp, rgrpsq) |
787 |
< |
#endif |
787 |
> |
#endif |
788 |
|
|
789 |
< |
if (rgrpsq < InteractionMap(me_i,me_j)%rListsq) then |
789 |
> |
if (rgrpsq < gtypeCutoffMap(groupToGtype(i),groupToGtype(j))%rListsq) then |
790 |
|
if (update_nlist) then |
791 |
|
nlist = nlist + 1 |
792 |
|
|
986 |
|
|
987 |
|
if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then |
988 |
|
|
989 |
< |
if (FF_uses_RF .and. SIM_uses_RF) then |
989 |
> |
if (electrostaticSummationMethod == REACTION_FIELD) then |
990 |
|
|
991 |
|
#ifdef IS_MPI |
992 |
|
call scatter(rf_Row,rf,plan_atom_row_3d) |
1004 |
|
#else |
1005 |
|
me_i = atid(i) |
1006 |
|
#endif |
1007 |
< |
iMap = InteractionHash(me_i,me_j) |
1007 |
> |
iHash = InteractionHash(me_i,me_j) |
1008 |
|
|
1009 |
< |
if ( iand(iMap, ELECTROSTATIC_PAIR).ne.0 ) then |
1009 |
> |
if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then |
1010 |
|
|
1011 |
|
mu_i = getDipoleMoment(me_i) |
1012 |
|
|
1070 |
|
real ( kind = dp ), intent(inout) :: rijsq |
1071 |
|
real ( kind = dp ) :: r |
1072 |
|
real ( kind = dp ), intent(inout) :: d(3) |
1079 |
– |
real ( kind = dp ) :: ebalance |
1073 |
|
integer :: me_i, me_j |
1074 |
|
|
1075 |
< |
integer :: iMap |
1075 |
> |
integer :: iHash |
1076 |
|
|
1077 |
|
r = sqrt(rijsq) |
1078 |
|
vpair = 0.0d0 |
1086 |
|
me_j = atid(j) |
1087 |
|
#endif |
1088 |
|
|
1089 |
< |
iMap = InteractionMap(me_i, me_j)%InteractionHash |
1089 |
> |
iHash = InteractionHash(me_i, me_j) |
1090 |
|
|
1091 |
< |
if ( iand(iMap, LJ_PAIR).ne.0 ) then |
1091 |
> |
if ( iand(iHash, LJ_PAIR).ne.0 ) then |
1092 |
|
call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot) |
1093 |
|
endif |
1094 |
|
|
1095 |
< |
if ( iand(iMap, ELECTROSTATIC_PAIR).ne.0 ) then |
1095 |
> |
if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then |
1096 |
|
call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1097 |
|
pot, eFrame, f, t, do_pot) |
1098 |
|
|
1099 |
< |
if (FF_uses_RF .and. SIM_uses_RF) then |
1099 |
> |
if (electrostaticSummationMethod == REACTION_FIELD) then |
1100 |
|
|
1101 |
|
! CHECK ME (RF needs to know about all electrostatic types) |
1102 |
|
call accumulate_rf(i, j, r, eFrame, sw) |
1105 |
|
|
1106 |
|
endif |
1107 |
|
|
1108 |
< |
if ( iand(iMap, STICKY_PAIR).ne.0 ) then |
1108 |
> |
if ( iand(iHash, STICKY_PAIR).ne.0 ) then |
1109 |
|
call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1110 |
|
pot, A, f, t, do_pot) |
1111 |
|
endif |
1112 |
|
|
1113 |
< |
if ( iand(iMap, STICKYPOWER_PAIR).ne.0 ) then |
1113 |
> |
if ( iand(iHash, STICKYPOWER_PAIR).ne.0 ) then |
1114 |
|
call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1115 |
|
pot, A, f, t, do_pot) |
1116 |
|
endif |
1117 |
|
|
1118 |
< |
if ( iand(iMap, GAYBERNE_PAIR).ne.0 ) then |
1118 |
> |
if ( iand(iHash, GAYBERNE_PAIR).ne.0 ) then |
1119 |
|
call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1120 |
|
pot, A, f, t, do_pot) |
1121 |
|
endif |
1122 |
|
|
1123 |
< |
if ( iand(iMap, GAYBERNE_LJ).ne.0 ) then |
1123 |
> |
if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then |
1124 |
|
! call do_gblj_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1125 |
|
! pot, A, f, t, do_pot) |
1126 |
|
endif |
1127 |
|
|
1128 |
< |
if ( iand(iMap, EAM_PAIR).ne.0 ) then |
1128 |
> |
if ( iand(iHash, EAM_PAIR).ne.0 ) then |
1129 |
|
call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, & |
1130 |
|
do_pot) |
1131 |
|
endif |
1132 |
|
|
1133 |
< |
if ( iand(iMap, SHAPE_PAIR).ne.0 ) then |
1133 |
> |
if ( iand(iHash, SHAPE_PAIR).ne.0 ) then |
1134 |
|
call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1135 |
|
pot, A, f, t, do_pot) |
1136 |
|
endif |
1137 |
|
|
1138 |
< |
if ( iand(iMap, SHAPE_LJ).ne.0 ) then |
1138 |
> |
if ( iand(iHash, SHAPE_LJ).ne.0 ) then |
1139 |
|
call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1140 |
|
pot, A, f, t, do_pot) |
1141 |
|
endif |
1157 |
|
real ( kind = dp ) :: r, rc |
1158 |
|
real ( kind = dp ), intent(inout) :: d(3), dc(3) |
1159 |
|
|
1160 |
< |
integer :: me_i, me_j, iMap |
1160 |
> |
integer :: me_i, me_j, iHash |
1161 |
|
|
1162 |
+ |
r = sqrt(rijsq) |
1163 |
+ |
|
1164 |
|
#ifdef IS_MPI |
1165 |
|
me_i = atid_row(i) |
1166 |
|
me_j = atid_col(j) |
1169 |
|
me_j = atid(j) |
1170 |
|
#endif |
1171 |
|
|
1172 |
< |
iMap = InteractionMap(me_i, me_j)%InteractionHash |
1172 |
> |
iHash = InteractionHash(me_i, me_j) |
1173 |
|
|
1174 |
< |
if ( iand(iMap, EAM_PAIR).ne.0 ) then |
1174 |
> |
if ( iand(iHash, EAM_PAIR).ne.0 ) then |
1175 |
|
call calc_EAM_prepair_rho(i, j, d, r, rijsq ) |
1176 |
|
endif |
1177 |
|
|
1368 |
|
|
1369 |
|
function FF_UsesDirectionalAtoms() result(doesit) |
1370 |
|
logical :: doesit |
1371 |
< |
doesit = FF_uses_DirectionalAtoms .or. FF_uses_Dipoles .or. & |
1377 |
< |
FF_uses_Quadrupoles .or. FF_uses_Sticky .or. & |
1378 |
< |
FF_uses_StickyPower .or. FF_uses_GayBerne .or. FF_uses_Shapes |
1371 |
> |
doesit = FF_uses_DirectionalAtoms |
1372 |
|
end function FF_UsesDirectionalAtoms |
1373 |
|
|
1374 |
|
function FF_RequiresPrepairCalc() result(doesit) |
1378 |
|
|
1379 |
|
function FF_RequiresPostpairCalc() result(doesit) |
1380 |
|
logical :: doesit |
1381 |
< |
doesit = FF_uses_RF |
1381 |
> |
if (electrostaticSummationMethod == REACTION_FIELD) doesit = .true. |
1382 |
|
end function FF_RequiresPostpairCalc |
1383 |
|
|
1384 |
|
#ifdef PROFILE |