| 45 |
|
|
| 46 |
|
!! @author Charles F. Vardeman II |
| 47 |
|
!! @author Matthew Meineke |
| 48 |
< |
!! @version $Id: doForces.F90,v 1.19 2005-05-29 21:15:52 chrisfen Exp $, $Date: 2005-05-29 21:15:52 $, $Name: not supported by cvs2svn $, $Revision: 1.19 $ |
| 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 $ |
| 49 |
|
|
| 50 |
|
|
| 51 |
|
module doForces |
| 73 |
|
|
| 74 |
|
#define __FORTRAN90 |
| 75 |
|
#include "UseTheForce/fSwitchingFunction.h" |
| 76 |
+ |
#include "UseTheForce/DarkSide/fInteractionMap.h" |
| 77 |
|
|
| 78 |
|
INTEGER, PARAMETER:: PREPAIR_LOOP = 1 |
| 79 |
|
INTEGER, PARAMETER:: PAIR_LOOP = 2 |
| 81 |
|
logical, save :: haveRlist = .false. |
| 82 |
|
logical, save :: haveNeighborList = .false. |
| 83 |
|
logical, save :: haveSIMvariables = .false. |
| 83 |
– |
logical, save :: havePropertyMap = .false. |
| 84 |
|
logical, save :: haveSaneForceField = .false. |
| 85 |
+ |
logical, save :: haveInteractionMap = .false. |
| 86 |
|
|
| 87 |
|
logical, save :: FF_uses_DirectionalAtoms |
| 88 |
|
logical, save :: FF_uses_LennardJones |
| 116 |
|
logical, save :: SIM_uses_PBC |
| 117 |
|
logical, save :: SIM_uses_molecular_cutoffs |
| 118 |
|
|
| 118 |
– |
real(kind=dp), save :: rlist, rlistsq |
| 119 |
|
|
| 120 |
|
public :: init_FF |
| 121 |
|
public :: do_force_loop |
| 122 |
< |
public :: setRlistDF |
| 122 |
> |
! public :: setRlistDF |
| 123 |
> |
!public :: addInteraction |
| 124 |
> |
!public :: setInteractionHash |
| 125 |
> |
!public :: getInteractionHash |
| 126 |
> |
public :: createInteractionMap |
| 127 |
> |
public :: createGroupCutoffs |
| 128 |
|
|
| 129 |
|
#ifdef PROFILE |
| 130 |
|
public :: getforcetime |
| 132 |
|
real :: forceTimeInitial, forceTimeFinal |
| 133 |
|
integer :: nLoops |
| 134 |
|
#endif |
| 135 |
+ |
|
| 136 |
+ |
!! Variables for cutoff mapping and interaction mapping |
| 137 |
+ |
! Bit hash to determine pair-pair interactions. |
| 138 |
+ |
integer, dimension(:,:),allocatable :: InteractionHash |
| 139 |
+ |
!! 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 |
| 143 |
+ |
real(kind=dp), dimension(:), allocatable :: groupMaxCutoff |
| 144 |
+ |
! Group to Gtype transformation Map |
| 145 |
+ |
integer,dimension(:), allocatable :: groupToGtype |
| 146 |
+ |
! Group Type Max Cutoff |
| 147 |
+ |
real(kind=dp), dimension(:), allocatable :: gtypeMaxCutoff |
| 148 |
+ |
! GroupType definition |
| 149 |
+ |
type ::gtype |
| 150 |
+ |
real(kind=dp) :: rcut ! Group Cutoff |
| 151 |
+ |
real(kind=dp) :: rcutsq ! Group Cutoff Squared |
| 152 |
+ |
real(kind=dp) :: rlistsq ! List cutoff Squared |
| 153 |
+ |
end type gtype |
| 154 |
|
|
| 155 |
< |
type :: Properties |
| 156 |
< |
logical :: is_Directional = .false. |
| 133 |
< |
logical :: is_LennardJones = .false. |
| 134 |
< |
logical :: is_Electrostatic = .false. |
| 135 |
< |
logical :: is_Charge = .false. |
| 136 |
< |
logical :: is_Dipole = .false. |
| 137 |
< |
logical :: is_Quadrupole = .false. |
| 138 |
< |
logical :: is_Sticky = .false. |
| 139 |
< |
logical :: is_StickyPower = .false. |
| 140 |
< |
logical :: is_GayBerne = .false. |
| 141 |
< |
logical :: is_EAM = .false. |
| 142 |
< |
logical :: is_Shape = .false. |
| 143 |
< |
logical :: is_FLARB = .false. |
| 144 |
< |
end type Properties |
| 145 |
< |
|
| 146 |
< |
type(Properties), dimension(:),allocatable :: PropertyMap |
| 147 |
< |
|
| 155 |
> |
type(gtype), dimension(:,:), allocatable :: gtypeCutoffMap |
| 156 |
> |
|
| 157 |
|
contains |
| 158 |
|
|
| 159 |
< |
subroutine setRlistDF( this_rlist ) |
| 160 |
< |
|
| 152 |
< |
real(kind=dp) :: this_rlist |
| 153 |
< |
|
| 154 |
< |
rlist = this_rlist |
| 155 |
< |
rlistsq = rlist * rlist |
| 156 |
< |
|
| 157 |
< |
haveRlist = .true. |
| 158 |
< |
|
| 159 |
< |
end subroutine setRlistDF |
| 160 |
< |
|
| 161 |
< |
subroutine createPropertyMap(status) |
| 159 |
> |
|
| 160 |
> |
subroutine createInteractionMap(status) |
| 161 |
|
integer :: nAtypes |
| 162 |
< |
integer :: status |
| 162 |
> |
integer, intent(out) :: status |
| 163 |
|
integer :: i |
| 164 |
< |
logical :: thisProperty |
| 165 |
< |
real (kind=DP) :: thisDPproperty |
| 164 |
> |
integer :: j |
| 165 |
> |
integer :: ihash |
| 166 |
> |
real(kind=dp) :: myRcut |
| 167 |
> |
!! Test Types |
| 168 |
> |
logical :: i_is_LJ |
| 169 |
> |
logical :: i_is_Elect |
| 170 |
> |
logical :: i_is_Sticky |
| 171 |
> |
logical :: i_is_StickyP |
| 172 |
> |
logical :: i_is_GB |
| 173 |
> |
logical :: i_is_EAM |
| 174 |
> |
logical :: i_is_Shape |
| 175 |
> |
logical :: j_is_LJ |
| 176 |
> |
logical :: j_is_Elect |
| 177 |
> |
logical :: j_is_Sticky |
| 178 |
> |
logical :: j_is_StickyP |
| 179 |
> |
logical :: j_is_GB |
| 180 |
> |
logical :: j_is_EAM |
| 181 |
> |
logical :: j_is_Shape |
| 182 |
> |
|
| 183 |
> |
status = 0 |
| 184 |
|
|
| 185 |
< |
status = 0 |
| 186 |
< |
|
| 185 |
> |
if (.not. associated(atypes)) then |
| 186 |
> |
call handleError("atype", "atypes was not present before call of createDefaultInteractionHash!") |
| 187 |
> |
status = -1 |
| 188 |
> |
return |
| 189 |
> |
endif |
| 190 |
> |
|
| 191 |
|
nAtypes = getSize(atypes) |
| 192 |
< |
|
| 192 |
> |
|
| 193 |
|
if (nAtypes == 0) then |
| 194 |
|
status = -1 |
| 195 |
|
return |
| 196 |
|
end if |
| 197 |
|
|
| 198 |
< |
if (.not. allocated(PropertyMap)) then |
| 199 |
< |
allocate(PropertyMap(nAtypes)) |
| 198 |
> |
if (.not. allocated(InteractionHash)) then |
| 199 |
> |
allocate(InteractionHash(nAtypes,nAtypes)) |
| 200 |
|
endif |
| 201 |
< |
|
| 201 |
> |
|
| 202 |
|
do i = 1, nAtypes |
| 203 |
< |
call getElementProperty(atypes, i, "is_Directional", thisProperty) |
| 204 |
< |
PropertyMap(i)%is_Directional = thisProperty |
| 203 |
> |
call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ) |
| 204 |
> |
call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect) |
| 205 |
> |
call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky) |
| 206 |
> |
call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP) |
| 207 |
> |
call getElementProperty(atypes, i, "is_GayBerne", i_is_GB) |
| 208 |
> |
call getElementProperty(atypes, i, "is_EAM", i_is_EAM) |
| 209 |
> |
call getElementProperty(atypes, i, "is_Shape", i_is_Shape) |
| 210 |
|
|
| 211 |
< |
call getElementProperty(atypes, i, "is_LennardJones", thisProperty) |
| 186 |
< |
PropertyMap(i)%is_LennardJones = thisProperty |
| 211 |
> |
do j = i, nAtypes |
| 212 |
|
|
| 213 |
< |
call getElementProperty(atypes, i, "is_Electrostatic", thisProperty) |
| 214 |
< |
PropertyMap(i)%is_Electrostatic = thisProperty |
| 190 |
< |
|
| 191 |
< |
call getElementProperty(atypes, i, "is_Charge", thisProperty) |
| 192 |
< |
PropertyMap(i)%is_Charge = thisProperty |
| 213 |
> |
iHash = 0 |
| 214 |
> |
myRcut = 0.0_dp |
| 215 |
|
|
| 216 |
< |
call getElementProperty(atypes, i, "is_Dipole", thisProperty) |
| 217 |
< |
PropertyMap(i)%is_Dipole = thisProperty |
| 216 |
> |
call getElementProperty(atypes, j, "is_LennardJones", j_is_LJ) |
| 217 |
> |
call getElementProperty(atypes, j, "is_Electrostatic", j_is_Elect) |
| 218 |
> |
call getElementProperty(atypes, j, "is_Sticky", j_is_Sticky) |
| 219 |
> |
call getElementProperty(atypes, j, "is_StickyPower", j_is_StickyP) |
| 220 |
> |
call getElementProperty(atypes, j, "is_GayBerne", j_is_GB) |
| 221 |
> |
call getElementProperty(atypes, j, "is_EAM", j_is_EAM) |
| 222 |
> |
call getElementProperty(atypes, j, "is_Shape", j_is_Shape) |
| 223 |
|
|
| 224 |
< |
call getElementProperty(atypes, i, "is_Quadrupole", thisProperty) |
| 225 |
< |
PropertyMap(i)%is_Quadrupole = thisProperty |
| 224 |
> |
if (i_is_LJ .and. j_is_LJ) then |
| 225 |
> |
iHash = ior(iHash, LJ_PAIR) |
| 226 |
> |
endif |
| 227 |
> |
|
| 228 |
> |
if (i_is_Elect .and. j_is_Elect) then |
| 229 |
> |
iHash = ior(iHash, ELECTROSTATIC_PAIR) |
| 230 |
> |
endif |
| 231 |
> |
|
| 232 |
> |
if (i_is_Sticky .and. j_is_Sticky) then |
| 233 |
> |
iHash = ior(iHash, STICKY_PAIR) |
| 234 |
> |
endif |
| 235 |
|
|
| 236 |
< |
call getElementProperty(atypes, i, "is_Sticky", thisProperty) |
| 237 |
< |
PropertyMap(i)%is_Sticky = thisProperty |
| 238 |
< |
|
| 203 |
< |
call getElementProperty(atypes, i, "is_StickyPower", thisProperty) |
| 204 |
< |
PropertyMap(i)%is_StickyPower = thisProperty |
| 236 |
> |
if (i_is_StickyP .and. j_is_StickyP) then |
| 237 |
> |
iHash = ior(iHash, STICKYPOWER_PAIR) |
| 238 |
> |
endif |
| 239 |
|
|
| 240 |
< |
call getElementProperty(atypes, i, "is_GayBerne", thisProperty) |
| 241 |
< |
PropertyMap(i)%is_GayBerne = thisProperty |
| 240 |
> |
if (i_is_EAM .and. j_is_EAM) then |
| 241 |
> |
iHash = ior(iHash, EAM_PAIR) |
| 242 |
> |
endif |
| 243 |
|
|
| 244 |
< |
call getElementProperty(atypes, i, "is_EAM", thisProperty) |
| 245 |
< |
PropertyMap(i)%is_EAM = thisProperty |
| 244 |
> |
if (i_is_GB .and. j_is_GB) iHash = ior(iHash, GAYBERNE_PAIR) |
| 245 |
> |
if (i_is_GB .and. j_is_LJ) iHash = ior(iHash, GAYBERNE_LJ) |
| 246 |
> |
if (i_is_LJ .and. j_is_GB) iHash = ior(iHash, GAYBERNE_LJ) |
| 247 |
|
|
| 248 |
< |
call getElementProperty(atypes, i, "is_Shape", thisProperty) |
| 249 |
< |
PropertyMap(i)%is_Shape = thisProperty |
| 248 |
> |
if (i_is_Shape .and. j_is_Shape) iHash = ior(iHash, SHAPE_PAIR) |
| 249 |
> |
if (i_is_Shape .and. j_is_LJ) iHash = ior(iHash, SHAPE_LJ) |
| 250 |
> |
if (i_is_LJ .and. j_is_Shape) iHash = ior(iHash, SHAPE_LJ) |
| 251 |
|
|
| 252 |
< |
call getElementProperty(atypes, i, "is_FLARB", thisProperty) |
| 253 |
< |
PropertyMap(i)%is_FLARB = thisProperty |
| 252 |
> |
|
| 253 |
> |
InteractionHash(i,j) = iHash |
| 254 |
> |
InteractionHash(j,i) = iHash |
| 255 |
> |
|
| 256 |
> |
end do |
| 257 |
> |
|
| 258 |
|
end do |
| 259 |
|
|
| 260 |
< |
havePropertyMap = .true. |
| 260 |
> |
haveInteractionMap = .true. |
| 261 |
> |
end subroutine createInteractionMap |
| 262 |
|
|
| 263 |
< |
end subroutine createPropertyMap |
| 263 |
> |
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 |
> |
|
| 271 |
> |
|
| 272 |
> |
real(kind=dp), intent(in), optional :: defaultRCut, defaultSkinThickness |
| 273 |
> |
|
| 274 |
> |
integer :: iMap |
| 275 |
> |
integer :: map_i,map_j |
| 276 |
> |
real(kind=dp) :: thisRCut = 0.0_dp |
| 277 |
> |
real(kind=dp) :: actualCutoff = 0.0_dp |
| 278 |
> |
integer, intent(out) :: stat |
| 279 |
> |
integer :: nAtypes |
| 280 |
> |
integer :: myStatus |
| 281 |
> |
|
| 282 |
> |
stat = 0 |
| 283 |
> |
if (.not. haveInteractionMap) then |
| 284 |
> |
|
| 285 |
> |
call createInteractionMap(myStatus) |
| 286 |
> |
|
| 287 |
> |
if (myStatus .ne. 0) then |
| 288 |
> |
write(default_error, *) 'createInteractionMap failed in doForces!' |
| 289 |
> |
stat = -1 |
| 290 |
> |
return |
| 291 |
> |
endif |
| 292 |
> |
endif |
| 293 |
> |
|
| 294 |
> |
nAtypes = getSize(atypes) |
| 295 |
> |
!! If we pass a default rcut, set all atypes to that cutoff distance |
| 296 |
> |
if(present(defaultRList)) then |
| 297 |
> |
InteractionMap(:,:)%rCut = defaultRCut |
| 298 |
> |
InteractionMap(:,:)%rCutSq = defaultRCut*defaultRCut |
| 299 |
> |
InteractionMap(:,:)%rListSq = (defaultRCut+defaultSkinThickness)**2 |
| 300 |
> |
haveRlist = .true. |
| 301 |
> |
return |
| 302 |
> |
end if |
| 303 |
> |
|
| 304 |
> |
do map_i = 1,nAtypes |
| 305 |
> |
do map_j = map_i,nAtypes |
| 306 |
> |
iMap = InteractionMap(map_i, map_j)%InteractionHash |
| 307 |
> |
|
| 308 |
> |
if ( iand(iMap, LJ_PAIR).ne.0 ) then |
| 309 |
> |
! thisRCut = getLJCutOff(map_i,map_j) |
| 310 |
> |
if (thisRcut > actualCutoff) actualCutoff = thisRcut |
| 311 |
> |
endif |
| 312 |
> |
|
| 313 |
> |
if ( iand(iMap, ELECTROSTATIC_PAIR).ne.0 ) then |
| 314 |
> |
! thisRCut = getElectrostaticCutOff(map_i,map_j) |
| 315 |
> |
if (thisRcut > actualCutoff) actualCutoff = thisRcut |
| 316 |
> |
endif |
| 317 |
> |
|
| 318 |
> |
if ( iand(iMap, STICKY_PAIR).ne.0 ) then |
| 319 |
> |
! thisRCut = getStickyCutOff(map_i,map_j) |
| 320 |
> |
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 |
| 355 |
|
|
| 356 |
+ |
InteractionMap(map_j, map_i)%rCut = InteractionMap(map_i, map_j)%rCut |
| 357 |
+ |
InteractionMap(map_j, map_i)%rCutSq = InteractionMap(map_i, map_j)%rCutSq |
| 358 |
+ |
InteractionMap(map_j, map_i)%rListSq = InteractionMap(map_i, map_j)%rListSq |
| 359 |
+ |
end do |
| 360 |
+ |
end do |
| 361 |
+ |
! now the groups |
| 362 |
+ |
|
| 363 |
+ |
|
| 364 |
+ |
|
| 365 |
+ |
haveRlist = .true. |
| 366 |
+ |
end subroutine createGroupCutoffs |
| 367 |
+ |
|
| 368 |
|
subroutine setSimVariables() |
| 369 |
|
SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms() |
| 370 |
|
SIM_uses_LennardJones = SimUsesLennardJones() |
| 394 |
|
|
| 395 |
|
error = 0 |
| 396 |
|
|
| 397 |
< |
if (.not. havePropertyMap) then |
| 398 |
< |
|
| 399 |
< |
myStatus = 0 |
| 400 |
< |
|
| 401 |
< |
call createPropertyMap(myStatus) |
| 257 |
< |
|
| 397 |
> |
if (.not. haveInteractionMap) then |
| 398 |
> |
|
| 399 |
> |
myStatus = 0 |
| 400 |
> |
call createInteractionMap(myStatus) |
| 401 |
> |
|
| 402 |
|
if (myStatus .ne. 0) then |
| 403 |
< |
write(default_error, *) 'createPropertyMap failed in doForces!' |
| 403 |
> |
write(default_error, *) 'createInteractionMap failed in doForces!' |
| 404 |
|
error = -1 |
| 405 |
|
return |
| 406 |
|
endif |
| 658 |
|
integer :: localError |
| 659 |
|
integer :: propPack_i, propPack_j |
| 660 |
|
integer :: loopStart, loopEnd, loop |
| 661 |
< |
|
| 661 |
> |
integer :: iMap |
| 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 |
+ |
|
| 759 |
|
if (update_nlist) point(i) = nlist + 1 |
| 760 |
|
|
| 761 |
|
n_in_i = groupStartRow(i+1) - groupStartRow(i) |
| 783 |
|
endif |
| 784 |
|
|
| 785 |
|
#ifdef IS_MPI |
| 786 |
+ |
me_j = atid_col(j) |
| 787 |
|
call get_interatomic_vector(q_group_Row(:,i), & |
| 788 |
|
q_group_Col(:,j), d_grp, rgrpsq) |
| 789 |
|
#else |
| 790 |
+ |
me_j = atid(j) |
| 791 |
|
call get_interatomic_vector(q_group(:,i), & |
| 792 |
|
q_group(:,j), d_grp, rgrpsq) |
| 793 |
|
#endif |
| 794 |
|
|
| 795 |
< |
if (rgrpsq < rlistsq) then |
| 795 |
> |
if (rgrpsq < InteractionMap(me_i,me_j)%rListsq) then |
| 796 |
|
if (update_nlist) then |
| 797 |
|
nlist = nlist + 1 |
| 798 |
|
|
| 1010 |
|
#else |
| 1011 |
|
me_i = atid(i) |
| 1012 |
|
#endif |
| 1013 |
< |
|
| 1014 |
< |
if (PropertyMap(me_i)%is_Dipole) then |
| 1013 |
> |
iMap = InteractionHash(me_i,me_j) |
| 1014 |
> |
|
| 1015 |
> |
if ( iand(iMap, ELECTROSTATIC_PAIR).ne.0 ) then |
| 1016 |
|
|
| 1017 |
|
mu_i = getDipoleMoment(me_i) |
| 1018 |
|
|
| 1079 |
|
real ( kind = dp ) :: ebalance |
| 1080 |
|
integer :: me_i, me_j |
| 1081 |
|
|
| 1082 |
+ |
integer :: iMap |
| 1083 |
+ |
|
| 1084 |
|
r = sqrt(rijsq) |
| 1085 |
|
vpair = 0.0d0 |
| 1086 |
|
fpair(1:3) = 0.0d0 |
| 1093 |
|
me_j = atid(j) |
| 1094 |
|
#endif |
| 1095 |
|
|
| 1096 |
< |
! write(*,*) i, j, me_i, me_j |
| 1096 |
> |
iMap = InteractionMap(me_i, me_j)%InteractionHash |
| 1097 |
> |
|
| 1098 |
> |
if ( iand(iMap, LJ_PAIR).ne.0 ) then |
| 1099 |
> |
call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot) |
| 1100 |
> |
endif |
| 1101 |
|
|
| 1102 |
< |
if (FF_uses_LennardJones .and. SIM_uses_LennardJones) then |
| 1102 |
> |
if ( iand(iMap, ELECTROSTATIC_PAIR).ne.0 ) then |
| 1103 |
> |
call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 1104 |
> |
pot, eFrame, f, t, do_pot) |
| 1105 |
|
|
| 1106 |
< |
if ( PropertyMap(me_i)%is_LennardJones .and. & |
| 1107 |
< |
PropertyMap(me_j)%is_LennardJones ) then |
| 1108 |
< |
call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot) |
| 1106 |
> |
if (FF_uses_RF .and. SIM_uses_RF) then |
| 1107 |
> |
|
| 1108 |
> |
! CHECK ME (RF needs to know about all electrostatic types) |
| 1109 |
> |
call accumulate_rf(i, j, r, eFrame, sw) |
| 1110 |
> |
call rf_correct_forces(i, j, d, r, eFrame, sw, f, fpair) |
| 1111 |
|
endif |
| 1112 |
|
|
| 1113 |
|
endif |
| 1114 |
|
|
| 1115 |
< |
if (FF_uses_Electrostatics .and. SIM_uses_Electrostatics) then |
| 1115 |
> |
if ( iand(iMap, STICKY_PAIR).ne.0 ) then |
| 1116 |
> |
call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 1117 |
> |
pot, A, f, t, do_pot) |
| 1118 |
> |
endif |
| 1119 |
|
|
| 1120 |
< |
if (PropertyMap(me_i)%is_Electrostatic .and. & |
| 1121 |
< |
PropertyMap(me_j)%is_Electrostatic) then |
| 1122 |
< |
call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 957 |
< |
pot, eFrame, f, t, do_pot) |
| 958 |
< |
endif |
| 959 |
< |
|
| 960 |
< |
if (FF_uses_dipoles .and. SIM_uses_dipoles) then |
| 961 |
< |
if ( PropertyMap(me_i)%is_Dipole .and. & |
| 962 |
< |
PropertyMap(me_j)%is_Dipole) then |
| 963 |
< |
if (FF_uses_RF .and. SIM_uses_RF) then |
| 964 |
< |
call accumulate_rf(i, j, r, eFrame, sw) |
| 965 |
< |
call rf_correct_forces(i, j, d, r, eFrame, sw, f, fpair) |
| 966 |
< |
endif |
| 967 |
< |
endif |
| 968 |
< |
endif |
| 1120 |
> |
if ( iand(iMap, STICKYPOWER_PAIR).ne.0 ) then |
| 1121 |
> |
call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 1122 |
> |
pot, A, f, t, do_pot) |
| 1123 |
|
endif |
| 1124 |
|
|
| 1125 |
< |
|
| 1126 |
< |
if (FF_uses_Sticky .and. SIM_uses_sticky) then |
| 1127 |
< |
|
| 974 |
< |
if ( PropertyMap(me_i)%is_Sticky .and. PropertyMap(me_j)%is_Sticky) then |
| 975 |
< |
call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 976 |
< |
pot, A, f, t, do_pot) |
| 977 |
< |
endif |
| 978 |
< |
|
| 1125 |
> |
if ( iand(iMap, GAYBERNE_PAIR).ne.0 ) then |
| 1126 |
> |
call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 1127 |
> |
pot, A, f, t, do_pot) |
| 1128 |
|
endif |
| 980 |
– |
|
| 981 |
– |
if (FF_uses_StickyPower .and. SIM_uses_stickypower) then |
| 982 |
– |
if ( PropertyMap(me_i)%is_StickyPower .and. & |
| 983 |
– |
PropertyMap(me_j)%is_StickyPower) then |
| 984 |
– |
call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 985 |
– |
pot, A, f, t, do_pot) |
| 986 |
– |
endif |
| 987 |
– |
endif |
| 1129 |
|
|
| 1130 |
< |
if (FF_uses_GayBerne .and. SIM_uses_GayBerne) then |
| 1131 |
< |
|
| 1132 |
< |
if ( PropertyMap(me_i)%is_GayBerne .and. & |
| 992 |
< |
PropertyMap(me_j)%is_GayBerne) then |
| 993 |
< |
call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 994 |
< |
pot, A, f, t, do_pot) |
| 995 |
< |
endif |
| 996 |
< |
|
| 1130 |
> |
if ( iand(iMap, GAYBERNE_LJ).ne.0 ) then |
| 1131 |
> |
! call do_gblj_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 1132 |
> |
! pot, A, f, t, do_pot) |
| 1133 |
|
endif |
| 1134 |
|
|
| 1135 |
< |
if (FF_uses_EAM .and. SIM_uses_EAM) then |
| 1136 |
< |
|
| 1137 |
< |
if ( PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) then |
| 1002 |
< |
call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, & |
| 1003 |
< |
do_pot) |
| 1004 |
< |
endif |
| 1005 |
< |
|
| 1135 |
> |
if ( iand(iMap, EAM_PAIR).ne.0 ) then |
| 1136 |
> |
call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, & |
| 1137 |
> |
do_pot) |
| 1138 |
|
endif |
| 1139 |
|
|
| 1140 |
< |
|
| 1141 |
< |
! write(*,*) PropertyMap(me_i)%is_Shape,PropertyMap(me_j)%is_Shape |
| 1142 |
< |
|
| 1011 |
< |
if (FF_uses_Shapes .and. SIM_uses_Shapes) then |
| 1012 |
< |
if ( PropertyMap(me_i)%is_Shape .and. & |
| 1013 |
< |
PropertyMap(me_j)%is_Shape ) then |
| 1014 |
< |
call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 1015 |
< |
pot, A, f, t, do_pot) |
| 1016 |
< |
endif |
| 1017 |
< |
if ( (PropertyMap(me_i)%is_Shape .and. & |
| 1018 |
< |
PropertyMap(me_j)%is_LennardJones) .or. & |
| 1019 |
< |
(PropertyMap(me_i)%is_LennardJones .and. & |
| 1020 |
< |
PropertyMap(me_j)%is_Shape) ) then |
| 1021 |
< |
call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 1022 |
< |
pot, A, f, t, do_pot) |
| 1023 |
< |
endif |
| 1140 |
> |
if ( iand(iMap, SHAPE_PAIR).ne.0 ) then |
| 1141 |
> |
call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 1142 |
> |
pot, A, f, t, do_pot) |
| 1143 |
|
endif |
| 1144 |
|
|
| 1145 |
+ |
if ( iand(iMap, SHAPE_LJ).ne.0 ) then |
| 1146 |
+ |
call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 1147 |
+ |
pot, A, f, t, do_pot) |
| 1148 |
+ |
endif |
| 1149 |
+ |
|
| 1150 |
|
end subroutine do_pair |
| 1151 |
|
|
| 1152 |
|
subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, & |
| 1164 |
|
real ( kind = dp ) :: r, rc |
| 1165 |
|
real ( kind = dp ), intent(inout) :: d(3), dc(3) |
| 1166 |
|
|
| 1167 |
< |
logical :: is_EAM_i, is_EAM_j |
| 1167 |
> |
integer :: me_i, me_j, iMap |
| 1168 |
|
|
| 1045 |
– |
integer :: me_i, me_j |
| 1046 |
– |
|
| 1047 |
– |
|
| 1048 |
– |
r = sqrt(rijsq) |
| 1049 |
– |
if (SIM_uses_molecular_cutoffs) then |
| 1050 |
– |
rc = sqrt(rcijsq) |
| 1051 |
– |
else |
| 1052 |
– |
rc = r |
| 1053 |
– |
endif |
| 1054 |
– |
|
| 1055 |
– |
|
| 1169 |
|
#ifdef IS_MPI |
| 1170 |
|
me_i = atid_row(i) |
| 1171 |
|
me_j = atid_col(j) |
| 1174 |
|
me_j = atid(j) |
| 1175 |
|
#endif |
| 1176 |
|
|
| 1177 |
< |
if (FF_uses_EAM .and. SIM_uses_EAM) then |
| 1177 |
> |
iMap = InteractionMap(me_i, me_j)%InteractionHash |
| 1178 |
|
|
| 1179 |
< |
if (PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) & |
| 1179 |
> |
if ( iand(iMap, EAM_PAIR).ne.0 ) then |
| 1180 |
|
call calc_EAM_prepair_rho(i, j, d, r, rijsq ) |
| 1068 |
– |
|
| 1181 |
|
endif |
| 1182 |
< |
|
| 1182 |
> |
|
| 1183 |
|
end subroutine do_prepair |
| 1184 |
|
|
| 1185 |
|
|
