| 45 |
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!! @author Charles F. Vardeman II |
| 47 |
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!! @author Matthew Meineke |
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< |
!! @version $Id: doForces.F90,v 1.28 2005-08-09 22:33:37 gezelter Exp $, $Date: 2005-08-09 22:33:37 $, $Name: not supported by cvs2svn $, $Revision: 1.28 $ |
| 48 |
> |
!! @version $Id: doForces.F90,v 1.45 2005-09-16 20:36:55 chrisfen Exp $, $Date: 2005-09-16 20:36:55 $, $Name: not supported by cvs2svn $, $Revision: 1.45 $ |
| 49 |
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module doForces |
| 58 |
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use lj |
| 59 |
|
use sticky |
| 60 |
|
use electrostatic_module |
| 61 |
< |
use reaction_field |
| 61 |
> |
use reaction_field_module |
| 62 |
|
use gb_pair |
| 63 |
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use shapes |
| 64 |
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use vector_class |
| 73 |
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|
| 74 |
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#define __FORTRAN90 |
| 75 |
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#include "UseTheForce/fSwitchingFunction.h" |
| 76 |
+ |
#include "UseTheForce/fCutoffPolicy.h" |
| 77 |
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#include "UseTheForce/DarkSide/fInteractionMap.h" |
| 78 |
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|
| 79 |
+ |
|
| 80 |
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INTEGER, PARAMETER:: PREPAIR_LOOP = 1 |
| 81 |
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INTEGER, PARAMETER:: PAIR_LOOP = 2 |
| 82 |
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|
| 85 |
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logical, save :: haveSaneForceField = .false. |
| 86 |
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logical, save :: haveInteractionHash = .false. |
| 87 |
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logical, save :: haveGtypeCutoffMap = .false. |
| 88 |
+ |
logical, save :: haveRlist = .false. |
| 89 |
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|
| 90 |
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logical, save :: FF_uses_DirectionalAtoms |
| 91 |
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logical, save :: FF_uses_Dipoles |
| 92 |
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logical, save :: FF_uses_GayBerne |
| 93 |
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logical, save :: FF_uses_EAM |
| 91 |
– |
logical, save :: FF_uses_RF |
| 94 |
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|
| 95 |
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logical, save :: SIM_uses_DirectionalAtoms |
| 96 |
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logical, save :: SIM_uses_EAM |
| 95 |
– |
logical, save :: SIM_uses_RF |
| 97 |
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logical, save :: SIM_requires_postpair_calc |
| 98 |
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logical, save :: SIM_requires_prepair_calc |
| 99 |
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logical, save :: SIM_uses_PBC |
| 100 |
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|
| 101 |
+ |
integer, save :: electrostaticSummationMethod |
| 102 |
+ |
|
| 103 |
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public :: init_FF |
| 104 |
+ |
public :: setDefaultCutoffs |
| 105 |
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public :: do_force_loop |
| 106 |
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public :: createInteractionHash |
| 107 |
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public :: createGtypeCutoffMap |
| 108 |
+ |
public :: getStickyCut |
| 109 |
+ |
public :: getStickyPowerCut |
| 110 |
+ |
public :: getGayBerneCut |
| 111 |
+ |
public :: getEAMCut |
| 112 |
+ |
public :: getShapeCut |
| 113 |
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|
| 114 |
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#ifdef PROFILE |
| 115 |
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public :: getforcetime |
| 131 |
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real(kind=dp) :: rlistsq |
| 132 |
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end type gtypeCutoffs |
| 133 |
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type(gtypeCutoffs), dimension(:,:), allocatable :: gtypeCutoffMap |
| 134 |
+ |
|
| 135 |
+ |
integer, save :: cutoffPolicy = TRADITIONAL_CUTOFF_POLICY |
| 136 |
+ |
real(kind=dp),save :: defaultRcut, defaultRsw, defaultRlist |
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+ |
real(kind=dp),save :: rcuti |
| 138 |
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|
| 139 |
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contains |
| 140 |
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|
| 159 |
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logical :: j_is_GB |
| 160 |
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logical :: j_is_EAM |
| 161 |
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logical :: j_is_Shape |
| 162 |
< |
|
| 162 |
> |
real(kind=dp) :: myRcut |
| 163 |
> |
|
| 164 |
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status = 0 |
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|
| 166 |
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if (.not. associated(atypes)) then |
| 193 |
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call getElementProperty(atypes, i, "is_EAM", i_is_EAM) |
| 194 |
|
call getElementProperty(atypes, i, "is_Shape", i_is_Shape) |
| 195 |
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|
| 182 |
– |
if (i_is_LJ) then |
| 183 |
– |
thisCut = getDefaultLJCutoff(i) |
| 184 |
– |
if (thisCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisCut |
| 185 |
– |
endif |
| 186 |
– |
|
| 187 |
– |
|
| 188 |
– |
|
| 196 |
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do j = i, nAtypes |
| 197 |
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|
| 198 |
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iHash = 0 |
| 245 |
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haveInteractionHash = .true. |
| 246 |
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end subroutine createInteractionHash |
| 247 |
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|
| 248 |
< |
subroutine createGtypeCutoffMap(defaultRcut, defaultSkinThickness, stat) |
| 242 |
< |
|
| 243 |
< |
real(kind=dp), intent(in), optional :: defaultRCut, defaultSkinThickness |
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< |
integer, intent(out) :: stat |
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> |
subroutine createGtypeCutoffMap(stat) |
| 249 |
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|
| 250 |
< |
integer :: myStatus, nAtypes |
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> |
integer, intent(out), optional :: stat |
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> |
logical :: i_is_LJ |
| 252 |
> |
logical :: i_is_Elect |
| 253 |
> |
logical :: i_is_Sticky |
| 254 |
> |
logical :: i_is_StickyP |
| 255 |
> |
logical :: i_is_GB |
| 256 |
> |
logical :: i_is_EAM |
| 257 |
> |
logical :: i_is_Shape |
| 258 |
> |
logical :: GtypeFound |
| 259 |
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|
| 260 |
+ |
integer :: myStatus, nAtypes, i, j, istart, iend, jstart, jend |
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+ |
integer :: n_in_i, me_i, ia, g, atom1, nGroupTypes |
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+ |
integer :: nGroupsInRow |
| 263 |
+ |
real(kind=dp):: thisSigma, bigSigma, thisRcut, tol, skin |
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+ |
real(kind=dp) :: biggestAtypeCutoff |
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+ |
|
| 266 |
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stat = 0 |
| 267 |
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if (.not. haveInteractionHash) then |
| 268 |
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call createInteractionHash(myStatus) |
| 272 |
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return |
| 273 |
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endif |
| 274 |
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endif |
| 275 |
< |
|
| 275 |
> |
#ifdef IS_MPI |
| 276 |
> |
nGroupsInRow = getNgroupsInRow(plan_group_row) |
| 277 |
> |
#endif |
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|
nAtypes = getSize(atypes) |
| 279 |
< |
|
| 279 |
> |
! Set all of the initial cutoffs to zero. |
| 280 |
> |
atypeMaxCutoff = 0.0_dp |
| 281 |
|
do i = 1, nAtypes |
| 282 |
< |
|
| 283 |
< |
atypeMaxCutoff(i) = |
| 284 |
< |
|
| 282 |
> |
if (SimHasAtype(i)) then |
| 283 |
> |
call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ) |
| 284 |
> |
call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect) |
| 285 |
> |
call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky) |
| 286 |
> |
call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP) |
| 287 |
> |
call getElementProperty(atypes, i, "is_GayBerne", i_is_GB) |
| 288 |
> |
call getElementProperty(atypes, i, "is_EAM", i_is_EAM) |
| 289 |
> |
call getElementProperty(atypes, i, "is_Shape", i_is_Shape) |
| 290 |
> |
|
| 291 |
> |
|
| 292 |
> |
if (i_is_LJ) then |
| 293 |
> |
thisRcut = getSigma(i) * 2.5_dp |
| 294 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
| 295 |
> |
endif |
| 296 |
> |
if (i_is_Elect) then |
| 297 |
> |
thisRcut = defaultRcut |
| 298 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
| 299 |
> |
endif |
| 300 |
> |
if (i_is_Sticky) then |
| 301 |
> |
thisRcut = getStickyCut(i) |
| 302 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
| 303 |
> |
endif |
| 304 |
> |
if (i_is_StickyP) then |
| 305 |
> |
thisRcut = getStickyPowerCut(i) |
| 306 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
| 307 |
> |
endif |
| 308 |
> |
if (i_is_GB) then |
| 309 |
> |
thisRcut = getGayBerneCut(i) |
| 310 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
| 311 |
> |
endif |
| 312 |
> |
if (i_is_EAM) then |
| 313 |
> |
thisRcut = getEAMCut(i) |
| 314 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
| 315 |
> |
endif |
| 316 |
> |
if (i_is_Shape) then |
| 317 |
> |
thisRcut = getShapeCut(i) |
| 318 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
| 319 |
> |
endif |
| 320 |
> |
|
| 321 |
> |
if (atypeMaxCutoff(i).gt.biggestAtypeCutoff) then |
| 322 |
> |
biggestAtypeCutoff = atypeMaxCutoff(i) |
| 323 |
> |
endif |
| 324 |
> |
endif |
| 325 |
> |
enddo |
| 326 |
> |
|
| 327 |
> |
nGroupTypes = 0 |
| 328 |
> |
|
| 329 |
> |
istart = 1 |
| 330 |
> |
#ifdef IS_MPI |
| 331 |
> |
iend = nGroupsInRow |
| 332 |
> |
#else |
| 333 |
> |
iend = nGroups |
| 334 |
> |
#endif |
| 335 |
> |
|
| 336 |
> |
!! allocate the groupToGtype and gtypeMaxCutoff here. |
| 337 |
> |
if(.not.allocated(groupToGtype)) then |
| 338 |
> |
allocate(groupToGtype(iend)) |
| 339 |
> |
allocate(groupMaxCutoff(iend)) |
| 340 |
> |
allocate(gtypeMaxCutoff(iend)) |
| 341 |
> |
groupMaxCutoff = 0.0_dp |
| 342 |
> |
gtypeMaxCutoff = 0.0_dp |
| 343 |
> |
endif |
| 344 |
> |
!! first we do a single loop over the cutoff groups to find the |
| 345 |
> |
!! largest cutoff for any atypes present in this group. We also |
| 346 |
> |
!! create gtypes at this point. |
| 347 |
> |
|
| 348 |
> |
tol = 1.0d-6 |
| 349 |
|
|
| 350 |
+ |
do i = istart, iend |
| 351 |
+ |
n_in_i = groupStartRow(i+1) - groupStartRow(i) |
| 352 |
+ |
groupMaxCutoff(i) = 0.0_dp |
| 353 |
+ |
do ia = groupStartRow(i), groupStartRow(i+1)-1 |
| 354 |
+ |
atom1 = groupListRow(ia) |
| 355 |
+ |
#ifdef IS_MPI |
| 356 |
+ |
me_i = atid_row(atom1) |
| 357 |
+ |
#else |
| 358 |
+ |
me_i = atid(atom1) |
| 359 |
+ |
#endif |
| 360 |
+ |
if (atypeMaxCutoff(me_i).gt.groupMaxCutoff(i)) then |
| 361 |
+ |
groupMaxCutoff(i)=atypeMaxCutoff(me_i) |
| 362 |
+ |
endif |
| 363 |
+ |
enddo |
| 364 |
|
|
| 365 |
+ |
if (nGroupTypes.eq.0) then |
| 366 |
+ |
nGroupTypes = nGroupTypes + 1 |
| 367 |
+ |
gtypeMaxCutoff(nGroupTypes) = groupMaxCutoff(i) |
| 368 |
+ |
groupToGtype(i) = nGroupTypes |
| 369 |
+ |
else |
| 370 |
+ |
GtypeFound = .false. |
| 371 |
+ |
do g = 1, nGroupTypes |
| 372 |
+ |
if ( abs(groupMaxCutoff(i) - gtypeMaxCutoff(g)).lt.tol) then |
| 373 |
+ |
groupToGtype(i) = g |
| 374 |
+ |
GtypeFound = .true. |
| 375 |
+ |
endif |
| 376 |
+ |
enddo |
| 377 |
+ |
if (.not.GtypeFound) then |
| 378 |
+ |
nGroupTypes = nGroupTypes + 1 |
| 379 |
+ |
gtypeMaxCutoff(nGroupTypes) = groupMaxCutoff(i) |
| 380 |
+ |
groupToGtype(i) = nGroupTypes |
| 381 |
+ |
endif |
| 382 |
+ |
endif |
| 383 |
+ |
enddo |
| 384 |
|
|
| 385 |
+ |
!! allocate the gtypeCutoffMap here. |
| 386 |
+ |
allocate(gtypeCutoffMap(nGroupTypes,nGroupTypes)) |
| 387 |
+ |
!! then we do a double loop over all the group TYPES to find the cutoff |
| 388 |
+ |
!! map between groups of two types |
| 389 |
+ |
|
| 390 |
+ |
do i = 1, nGroupTypes |
| 391 |
+ |
do j = 1, nGroupTypes |
| 392 |
+ |
|
| 393 |
+ |
select case(cutoffPolicy) |
| 394 |
+ |
case(TRADITIONAL_CUTOFF_POLICY) |
| 395 |
+ |
thisRcut = maxval(gtypeMaxCutoff) |
| 396 |
+ |
case(MIX_CUTOFF_POLICY) |
| 397 |
+ |
thisRcut = 0.5_dp * (gtypeMaxCutoff(i) + gtypeMaxCutoff(j)) |
| 398 |
+ |
case(MAX_CUTOFF_POLICY) |
| 399 |
+ |
thisRcut = max(gtypeMaxCutoff(i), gtypeMaxCutoff(j)) |
| 400 |
+ |
case default |
| 401 |
+ |
call handleError("createGtypeCutoffMap", "Unknown Cutoff Policy") |
| 402 |
+ |
return |
| 403 |
+ |
end select |
| 404 |
+ |
gtypeCutoffMap(i,j)%rcut = thisRcut |
| 405 |
+ |
gtypeCutoffMap(i,j)%rcutsq = thisRcut*thisRcut |
| 406 |
+ |
skin = defaultRlist - defaultRcut |
| 407 |
+ |
gtypeCutoffMap(i,j)%rlistsq = (thisRcut + skin)**2 |
| 408 |
|
|
| 409 |
< |
haveGtypeCutoffMap = .true. |
| 409 |
> |
enddo |
| 410 |
> |
enddo |
| 411 |
> |
|
| 412 |
> |
haveGtypeCutoffMap = .true. |
| 413 |
|
end subroutine createGtypeCutoffMap |
| 414 |
|
|
| 415 |
+ |
subroutine setDefaultCutoffs(defRcut, defRsw, defRlist, cutPolicy) |
| 416 |
+ |
real(kind=dp),intent(in) :: defRcut, defRsw, defRlist |
| 417 |
+ |
integer, intent(in) :: cutPolicy |
| 418 |
+ |
|
| 419 |
+ |
defaultRcut = defRcut |
| 420 |
+ |
defaultRsw = defRsw |
| 421 |
+ |
defaultRlist = defRlist |
| 422 |
+ |
cutoffPolicy = cutPolicy |
| 423 |
+ |
rcuti = 1.0_dp / defaultRcut |
| 424 |
+ |
end subroutine setDefaultCutoffs |
| 425 |
+ |
|
| 426 |
+ |
subroutine setCutoffPolicy(cutPolicy) |
| 427 |
+ |
|
| 428 |
+ |
integer, intent(in) :: cutPolicy |
| 429 |
+ |
cutoffPolicy = cutPolicy |
| 430 |
+ |
call createGtypeCutoffMap() |
| 431 |
+ |
end subroutine setCutoffPolicy |
| 432 |
+ |
|
| 433 |
+ |
|
| 434 |
|
subroutine setSimVariables() |
| 435 |
|
SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms() |
| 436 |
|
SIM_uses_EAM = SimUsesEAM() |
| 274 |
– |
SIM_uses_RF = SimUsesRF() |
| 437 |
|
SIM_requires_postpair_calc = SimRequiresPostpairCalc() |
| 438 |
|
SIM_requires_prepair_calc = SimRequiresPrepairCalc() |
| 439 |
|
SIM_uses_PBC = SimUsesPBC() |
| 474 |
|
call setSimVariables() |
| 475 |
|
endif |
| 476 |
|
|
| 477 |
< |
if (.not. haveRlist) then |
| 478 |
< |
write(default_error, *) 'rList has not been set in doForces!' |
| 479 |
< |
error = -1 |
| 480 |
< |
return |
| 481 |
< |
endif |
| 477 |
> |
! if (.not. haveRlist) then |
| 478 |
> |
! write(default_error, *) 'rList has not been set in doForces!' |
| 479 |
> |
! error = -1 |
| 480 |
> |
! return |
| 481 |
> |
! endif |
| 482 |
|
|
| 483 |
|
if (.not. haveNeighborList) then |
| 484 |
|
write(default_error, *) 'neighbor list has not been initialized in doForces!' |
| 503 |
|
end subroutine doReadyCheck |
| 504 |
|
|
| 505 |
|
|
| 506 |
< |
subroutine init_FF(use_RF_c, thisStat) |
| 506 |
> |
subroutine init_FF(thisESM, dampingAlpha, thisStat) |
| 507 |
|
|
| 508 |
< |
logical, intent(in) :: use_RF_c |
| 509 |
< |
|
| 508 |
> |
integer, intent(in) :: thisESM |
| 509 |
> |
real(kind=dp), intent(in) :: dampingAlpha |
| 510 |
|
integer, intent(out) :: thisStat |
| 511 |
|
integer :: my_status, nMatches |
| 512 |
|
integer, pointer :: MatchList(:) => null() |
| 515 |
|
!! assume things are copacetic, unless they aren't |
| 516 |
|
thisStat = 0 |
| 517 |
|
|
| 518 |
< |
!! Fortran's version of a cast: |
| 357 |
< |
FF_uses_RF = use_RF_c |
| 518 |
> |
electrostaticSummationMethod = thisESM |
| 519 |
|
|
| 520 |
|
!! init_FF is called *after* all of the atom types have been |
| 521 |
|
!! defined in atype_module using the new_atype subroutine. |
| 546 |
|
|
| 547 |
|
haveSaneForceField = .true. |
| 548 |
|
|
| 549 |
< |
!! check to make sure the FF_uses_RF setting makes sense |
| 549 |
> |
!! check to make sure the reaction field setting makes sense |
| 550 |
|
|
| 551 |
|
if (FF_uses_Dipoles) then |
| 552 |
< |
if (FF_uses_RF) then |
| 552 |
> |
if (electrostaticSummationMethod == 3) then |
| 553 |
|
dielect = getDielect() |
| 554 |
|
call initialize_rf(dielect) |
| 555 |
|
endif |
| 556 |
|
else |
| 557 |
< |
if (FF_uses_RF) then |
| 557 |
> |
if (electrostaticSummationMethod == 3) then |
| 558 |
|
write(default_error,*) 'Using Reaction Field with no dipoles? Huh?' |
| 559 |
|
thisStat = -1 |
| 560 |
|
haveSaneForceField = .false. |
| 735 |
|
iend = nGroups - 1 |
| 736 |
|
#endif |
| 737 |
|
outer: do i = istart, iend |
| 577 |
– |
|
| 578 |
– |
#ifdef IS_MPI |
| 579 |
– |
me_i = atid_row(i) |
| 580 |
– |
#else |
| 581 |
– |
me_i = atid(i) |
| 582 |
– |
#endif |
| 738 |
|
|
| 739 |
|
if (update_nlist) point(i) = nlist + 1 |
| 740 |
|
|
| 772 |
|
q_group(:,j), d_grp, rgrpsq) |
| 773 |
|
#endif |
| 774 |
|
|
| 775 |
< |
if (rgrpsq < InteractionHash(me_i,me_j)%rListsq) then |
| 775 |
> |
if (rgrpsq < gtypeCutoffMap(groupToGtype(i),groupToGtype(j))%rListsq) then |
| 776 |
|
if (update_nlist) then |
| 777 |
|
nlist = nlist + 1 |
| 778 |
|
|
| 972 |
|
|
| 973 |
|
if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then |
| 974 |
|
|
| 975 |
< |
if (FF_uses_RF .and. SIM_uses_RF) then |
| 975 |
> |
if (electrostaticSummationMethod == 3) then |
| 976 |
|
|
| 977 |
|
#ifdef IS_MPI |
| 978 |
|
call scatter(rf_Row,rf,plan_atom_row_3d) |
| 1056 |
|
real ( kind = dp ), intent(inout) :: rijsq |
| 1057 |
|
real ( kind = dp ) :: r |
| 1058 |
|
real ( kind = dp ), intent(inout) :: d(3) |
| 904 |
– |
real ( kind = dp ) :: ebalance |
| 1059 |
|
integer :: me_i, me_j |
| 1060 |
|
|
| 1061 |
|
integer :: iHash |
| 1082 |
|
call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 1083 |
|
pot, eFrame, f, t, do_pot) |
| 1084 |
|
|
| 1085 |
< |
if (FF_uses_RF .and. SIM_uses_RF) then |
| 1085 |
> |
if (electrostaticSummationMethod == 3) then |
| 1086 |
|
|
| 1087 |
|
! CHECK ME (RF needs to know about all electrostatic types) |
| 1088 |
|
call accumulate_rf(i, j, r, eFrame, sw) |
| 1145 |
|
|
| 1146 |
|
integer :: me_i, me_j, iHash |
| 1147 |
|
|
| 1148 |
+ |
r = sqrt(rijsq) |
| 1149 |
+ |
|
| 1150 |
|
#ifdef IS_MPI |
| 1151 |
|
me_i = atid_row(i) |
| 1152 |
|
me_j = atid_col(j) |
| 1364 |
|
|
| 1365 |
|
function FF_RequiresPostpairCalc() result(doesit) |
| 1366 |
|
logical :: doesit |
| 1367 |
< |
doesit = FF_uses_RF |
| 1367 |
> |
if (electrostaticSummationMethod == 3) doesit = .true. |
| 1368 |
|
end function FF_RequiresPostpairCalc |
| 1369 |
|
|
| 1370 |
|
#ifdef PROFILE |
