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!! @author Charles F. Vardeman II |
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!! @author Matthew Meineke |
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< |
!! @version $Id: doForces.F90,v 1.21 2005-06-27 22:21:37 chuckv Exp $, $Date: 2005-06-27 22:21:37 $, $Name: not supported by cvs2svn $, $Revision: 1.21 $ |
| 48 |
> |
!! @version $Id: doForces.F90,v 1.61 2005-10-19 19:24:29 chrisfen Exp $, $Date: 2005-10-19 19:24:29 $, $Name: not supported by cvs2svn $, $Revision: 1.61 $ |
| 49 |
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module doForces |
| 58 |
|
use lj |
| 59 |
|
use sticky |
| 60 |
|
use electrostatic_module |
| 61 |
< |
use reaction_field |
| 62 |
< |
use gb_pair |
| 61 |
> |
use gayberne |
| 62 |
|
use shapes |
| 63 |
|
use vector_class |
| 64 |
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use eam |
| 72 |
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|
| 73 |
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#define __FORTRAN90 |
| 74 |
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#include "UseTheForce/fSwitchingFunction.h" |
| 75 |
+ |
#include "UseTheForce/fCutoffPolicy.h" |
| 76 |
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#include "UseTheForce/DarkSide/fInteractionMap.h" |
| 77 |
+ |
#include "UseTheForce/DarkSide/fElectrostaticSummationMethod.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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|
| 81 |
– |
logical, save :: haveRlist = .false. |
| 83 |
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logical, save :: haveNeighborList = .false. |
| 84 |
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logical, save :: haveSIMvariables = .false. |
| 84 |
– |
logical, save :: havePropertyMap = .false. |
| 85 |
|
logical, save :: haveSaneForceField = .false. |
| 86 |
+ |
logical, save :: haveInteractionHash = .false. |
| 87 |
+ |
logical, save :: haveGtypeCutoffMap = .false. |
| 88 |
+ |
logical, save :: haveDefaultCutoffs = .false. |
| 89 |
+ |
logical, save :: haveRlist = .false. |
| 90 |
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|
| 91 |
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logical, save :: FF_uses_DirectionalAtoms |
| 88 |
– |
logical, save :: FF_uses_LennardJones |
| 89 |
– |
logical, save :: FF_uses_Electrostatics |
| 90 |
– |
logical, save :: FF_uses_Charges |
| 92 |
|
logical, save :: FF_uses_Dipoles |
| 92 |
– |
logical, save :: FF_uses_Quadrupoles |
| 93 |
– |
logical, save :: FF_uses_Sticky |
| 94 |
– |
logical, save :: FF_uses_StickyPower |
| 93 |
|
logical, save :: FF_uses_GayBerne |
| 94 |
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logical, save :: FF_uses_EAM |
| 97 |
– |
logical, save :: FF_uses_Shapes |
| 98 |
– |
logical, save :: FF_uses_FLARB |
| 99 |
– |
logical, save :: FF_uses_RF |
| 95 |
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|
| 96 |
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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 |
| 97 |
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logical, save :: SIM_uses_EAM |
| 111 |
– |
logical, save :: SIM_uses_Shapes |
| 112 |
– |
logical, save :: SIM_uses_FLARB |
| 113 |
– |
logical, save :: SIM_uses_RF |
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logical, save :: SIM_requires_postpair_calc |
| 99 |
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logical, save :: SIM_requires_prepair_calc |
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logical, save :: SIM_uses_PBC |
| 117 |
– |
logical, save :: SIM_uses_molecular_cutoffs |
| 101 |
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|
| 102 |
< |
!!!GO AWAY--------- |
| 120 |
< |
!!!!!real(kind=dp), save :: rlist, rlistsq |
| 102 |
> |
integer, save :: electrostaticSummationMethod |
| 103 |
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|
| 104 |
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public :: init_FF |
| 105 |
+ |
public :: setDefaultCutoffs |
| 106 |
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public :: do_force_loop |
| 107 |
< |
! public :: setRlistDF |
| 107 |
> |
public :: createInteractionHash |
| 108 |
> |
public :: createGtypeCutoffMap |
| 109 |
> |
public :: getStickyCut |
| 110 |
> |
public :: getStickyPowerCut |
| 111 |
> |
public :: getGayBerneCut |
| 112 |
> |
public :: getEAMCut |
| 113 |
> |
public :: getShapeCut |
| 114 |
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|
| 115 |
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#ifdef PROFILE |
| 116 |
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public :: getforcetime |
| 118 |
|
real :: forceTimeInitial, forceTimeFinal |
| 119 |
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integer :: nLoops |
| 120 |
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#endif |
| 121 |
+ |
|
| 122 |
+ |
!! Variables for cutoff mapping and interaction mapping |
| 123 |
+ |
! Bit hash to determine pair-pair interactions. |
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+ |
integer, dimension(:,:), allocatable :: InteractionHash |
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+ |
real(kind=dp), dimension(:), allocatable :: atypeMaxCutoff |
| 126 |
+ |
real(kind=dp), dimension(:), allocatable, target :: groupMaxCutoffRow |
| 127 |
+ |
real(kind=dp), dimension(:), pointer :: groupMaxCutoffCol |
| 128 |
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|
| 129 |
< |
type :: Properties |
| 130 |
< |
logical :: is_Directional = .false. |
| 135 |
< |
logical :: is_LennardJones = .false. |
| 136 |
< |
logical :: is_Electrostatic = .false. |
| 137 |
< |
logical :: is_Charge = .false. |
| 138 |
< |
logical :: is_Dipole = .false. |
| 139 |
< |
logical :: is_Quadrupole = .false. |
| 140 |
< |
logical :: is_Sticky = .false. |
| 141 |
< |
logical :: is_StickyPower = .false. |
| 142 |
< |
logical :: is_GayBerne = .false. |
| 143 |
< |
logical :: is_EAM = .false. |
| 144 |
< |
logical :: is_Shape = .false. |
| 145 |
< |
logical :: is_FLARB = .false. |
| 146 |
< |
end type Properties |
| 129 |
> |
integer, dimension(:), allocatable, target :: groupToGtypeRow |
| 130 |
> |
integer, dimension(:), pointer :: groupToGtypeCol => null() |
| 131 |
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|
| 132 |
< |
type(Properties), dimension(:),allocatable :: PropertyMap |
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> |
real(kind=dp), dimension(:), allocatable,target :: gtypeMaxCutoffRow |
| 133 |
> |
real(kind=dp), dimension(:), pointer :: gtypeMaxCutoffCol |
| 134 |
> |
type ::gtypeCutoffs |
| 135 |
> |
real(kind=dp) :: rcut |
| 136 |
> |
real(kind=dp) :: rcutsq |
| 137 |
> |
real(kind=dp) :: rlistsq |
| 138 |
> |
end type gtypeCutoffs |
| 139 |
> |
type(gtypeCutoffs), dimension(:,:), allocatable :: gtypeCutoffMap |
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|
| 141 |
< |
|
| 141 |
> |
integer, save :: cutoffPolicy = TRADITIONAL_CUTOFF_POLICY |
| 142 |
> |
real(kind=dp),save :: defaultRcut, defaultRsw, defaultRlist |
| 143 |
> |
real(kind=dp),save :: listSkin |
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|
| 152 |
– |
type, public :: Interaction |
| 153 |
– |
integer :: InteractionHash |
| 154 |
– |
real(kind=dp) :: rCut |
| 155 |
– |
end type Interaction |
| 156 |
– |
|
| 157 |
– |
type(Interaction), public, dimension(:,:), allocatable :: InteractionMap |
| 158 |
– |
|
| 159 |
– |
!public :: addInteraction |
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– |
!public :: setInteractionHash |
| 161 |
– |
!public :: getInteractionHash |
| 162 |
– |
public :: createInteractionMap |
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– |
|
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contains |
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|
| 147 |
< |
|
| 167 |
< |
subroutine createInteractionMap(status) |
| 147 |
> |
subroutine createInteractionHash(status) |
| 148 |
|
integer :: nAtypes |
| 149 |
< |
integer :: status |
| 149 |
> |
integer, intent(out) :: status |
| 150 |
|
integer :: i |
| 151 |
|
integer :: j |
| 152 |
< |
integer :: ihash |
| 153 |
< |
real(kind=dp) :: myRcut |
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< |
! Test Types |
| 152 |
> |
integer :: iHash |
| 153 |
> |
!! Test Types |
| 154 |
|
logical :: i_is_LJ |
| 155 |
|
logical :: i_is_Elect |
| 156 |
|
logical :: i_is_Sticky |
| 165 |
|
logical :: j_is_GB |
| 166 |
|
logical :: j_is_EAM |
| 167 |
|
logical :: j_is_Shape |
| 168 |
< |
|
| 169 |
< |
|
| 168 |
> |
real(kind=dp) :: myRcut |
| 169 |
> |
|
| 170 |
> |
status = 0 |
| 171 |
> |
|
| 172 |
|
if (.not. associated(atypes)) then |
| 173 |
< |
call handleError("atype", "atypes was not present before call of createDefaultInteractionMap!") |
| 173 |
> |
call handleError("atype", "atypes was not present before call of createInteractionHash!") |
| 174 |
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status = -1 |
| 175 |
|
return |
| 176 |
|
endif |
| 182 |
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return |
| 183 |
|
end if |
| 184 |
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|
| 185 |
< |
if (.not. allocated(InteractionMap)) then |
| 186 |
< |
allocate(InteractionMap(nAtypes,nAtypes)) |
| 185 |
> |
if (.not. allocated(InteractionHash)) then |
| 186 |
> |
allocate(InteractionHash(nAtypes,nAtypes)) |
| 187 |
> |
else |
| 188 |
> |
deallocate(InteractionHash) |
| 189 |
> |
allocate(InteractionHash(nAtypes,nAtypes)) |
| 190 |
> |
endif |
| 191 |
> |
|
| 192 |
> |
if (.not. allocated(atypeMaxCutoff)) then |
| 193 |
> |
allocate(atypeMaxCutoff(nAtypes)) |
| 194 |
> |
else |
| 195 |
> |
deallocate(atypeMaxCutoff) |
| 196 |
> |
allocate(atypeMaxCutoff(nAtypes)) |
| 197 |
|
endif |
| 198 |
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|
| 199 |
|
do i = 1, nAtypes |
| 219 |
|
call getElementProperty(atypes, j, "is_Shape", j_is_Shape) |
| 220 |
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|
| 221 |
|
if (i_is_LJ .and. j_is_LJ) then |
| 222 |
< |
iHash = ior(iHash, LJ_PAIR) |
| 223 |
< |
|
| 222 |
> |
iHash = ior(iHash, LJ_PAIR) |
| 223 |
> |
endif |
| 224 |
> |
|
| 225 |
> |
if (i_is_Elect .and. j_is_Elect) then |
| 226 |
> |
iHash = ior(iHash, ELECTROSTATIC_PAIR) |
| 227 |
> |
endif |
| 228 |
> |
|
| 229 |
> |
if (i_is_Sticky .and. j_is_Sticky) then |
| 230 |
> |
iHash = ior(iHash, STICKY_PAIR) |
| 231 |
> |
endif |
| 232 |
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|
| 233 |
+ |
if (i_is_StickyP .and. j_is_StickyP) then |
| 234 |
+ |
iHash = ior(iHash, STICKYPOWER_PAIR) |
| 235 |
+ |
endif |
| 236 |
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|
| 237 |
+ |
if (i_is_EAM .and. j_is_EAM) then |
| 238 |
+ |
iHash = ior(iHash, EAM_PAIR) |
| 239 |
|
endif |
| 240 |
|
|
| 237 |
– |
|
| 238 |
– |
|
| 239 |
– |
if (i_is_Elect .and. j_is_Elect) iHash = ior(iHash, ELECTROSTATIC_PAIR) |
| 240 |
– |
if (i_is_Sticky .and. j_is_Sticky) iHash = ior(iHash, STICKY_PAIR) |
| 241 |
– |
if (i_is_StickyP .and. j_is_StickyP) iHash = ior(iHash, STICKYPOWER_PAIR) |
| 242 |
– |
|
| 243 |
– |
if (i_is_EAM .and. j_is_EAM) iHash = ior(iHash, EAM_PAIR) |
| 244 |
– |
|
| 241 |
|
if (i_is_GB .and. j_is_GB) iHash = ior(iHash, GAYBERNE_PAIR) |
| 242 |
|
if (i_is_GB .and. j_is_LJ) iHash = ior(iHash, GAYBERNE_LJ) |
| 243 |
|
if (i_is_LJ .and. j_is_GB) iHash = ior(iHash, GAYBERNE_LJ) |
| 247 |
|
if (i_is_LJ .and. j_is_Shape) iHash = ior(iHash, SHAPE_LJ) |
| 248 |
|
|
| 249 |
|
|
| 250 |
< |
InteractionMap(i,j)%InteractionHash = iHash |
| 251 |
< |
InteractionMap(j,i)%InteractionHash = iHash |
| 250 |
> |
InteractionHash(i,j) = iHash |
| 251 |
> |
InteractionHash(j,i) = iHash |
| 252 |
|
|
| 253 |
|
end do |
| 254 |
|
|
| 255 |
|
end do |
| 260 |
– |
end subroutine createInteractionMap |
| 256 |
|
|
| 257 |
+ |
haveInteractionHash = .true. |
| 258 |
+ |
end subroutine createInteractionHash |
| 259 |
|
|
| 260 |
+ |
subroutine createGtypeCutoffMap(stat) |
| 261 |
|
|
| 262 |
< |
!!! THIS GOES AWAY FOR SIZE DEPENDENT CUTOFF |
| 263 |
< |
!!$ subroutine setRlistDF( this_rlist ) |
| 264 |
< |
!!$ |
| 265 |
< |
!!$ real(kind=dp) :: this_rlist |
| 266 |
< |
!!$ |
| 267 |
< |
!!$ rlist = this_rlist |
| 268 |
< |
!!$ rlistsq = rlist * rlist |
| 269 |
< |
!!$ |
| 270 |
< |
!!$ haveRlist = .true. |
| 273 |
< |
!!$ |
| 274 |
< |
!!$ end subroutine setRlistDF |
| 262 |
> |
integer, intent(out), optional :: stat |
| 263 |
> |
logical :: i_is_LJ |
| 264 |
> |
logical :: i_is_Elect |
| 265 |
> |
logical :: i_is_Sticky |
| 266 |
> |
logical :: i_is_StickyP |
| 267 |
> |
logical :: i_is_GB |
| 268 |
> |
logical :: i_is_EAM |
| 269 |
> |
logical :: i_is_Shape |
| 270 |
> |
logical :: GtypeFound |
| 271 |
|
|
| 272 |
< |
subroutine createPropertyMap(status) |
| 273 |
< |
integer :: nAtypes |
| 274 |
< |
integer :: status |
| 275 |
< |
integer :: i |
| 276 |
< |
logical :: thisProperty |
| 277 |
< |
real (kind=DP) :: thisDPproperty |
| 272 |
> |
integer :: myStatus, nAtypes, i, j, istart, iend, jstart, jend |
| 273 |
> |
integer :: n_in_i, me_i, ia, g, atom1, ja, n_in_j,me_j |
| 274 |
> |
integer :: nGroupsInRow |
| 275 |
> |
integer :: nGroupsInCol |
| 276 |
> |
integer :: nGroupTypesRow,nGroupTypesCol |
| 277 |
> |
real(kind=dp):: thisSigma, bigSigma, thisRcut, tradRcut, tol, skin |
| 278 |
> |
real(kind=dp) :: biggestAtypeCutoff |
| 279 |
|
|
| 280 |
< |
status = 0 |
| 281 |
< |
|
| 280 |
> |
stat = 0 |
| 281 |
> |
if (.not. haveInteractionHash) then |
| 282 |
> |
call createInteractionHash(myStatus) |
| 283 |
> |
if (myStatus .ne. 0) then |
| 284 |
> |
write(default_error, *) 'createInteractionHash failed in doForces!' |
| 285 |
> |
stat = -1 |
| 286 |
> |
return |
| 287 |
> |
endif |
| 288 |
> |
endif |
| 289 |
> |
#ifdef IS_MPI |
| 290 |
> |
nGroupsInRow = getNgroupsInRow(plan_group_row) |
| 291 |
> |
nGroupsInCol = getNgroupsInCol(plan_group_col) |
| 292 |
> |
#endif |
| 293 |
|
nAtypes = getSize(atypes) |
| 294 |
+ |
! Set all of the initial cutoffs to zero. |
| 295 |
+ |
atypeMaxCutoff = 0.0_dp |
| 296 |
+ |
do i = 1, nAtypes |
| 297 |
+ |
if (SimHasAtype(i)) then |
| 298 |
+ |
call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ) |
| 299 |
+ |
call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect) |
| 300 |
+ |
call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky) |
| 301 |
+ |
call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP) |
| 302 |
+ |
call getElementProperty(atypes, i, "is_GayBerne", i_is_GB) |
| 303 |
+ |
call getElementProperty(atypes, i, "is_EAM", i_is_EAM) |
| 304 |
+ |
call getElementProperty(atypes, i, "is_Shape", i_is_Shape) |
| 305 |
+ |
|
| 306 |
+ |
|
| 307 |
+ |
if (haveDefaultCutoffs) then |
| 308 |
+ |
atypeMaxCutoff(i) = defaultRcut |
| 309 |
+ |
else |
| 310 |
+ |
if (i_is_LJ) then |
| 311 |
+ |
thisRcut = getSigma(i) * 2.5_dp |
| 312 |
+ |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
| 313 |
+ |
endif |
| 314 |
+ |
if (i_is_Elect) then |
| 315 |
+ |
thisRcut = defaultRcut |
| 316 |
+ |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
| 317 |
+ |
endif |
| 318 |
+ |
if (i_is_Sticky) then |
| 319 |
+ |
thisRcut = getStickyCut(i) |
| 320 |
+ |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
| 321 |
+ |
endif |
| 322 |
+ |
if (i_is_StickyP) then |
| 323 |
+ |
thisRcut = getStickyPowerCut(i) |
| 324 |
+ |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
| 325 |
+ |
endif |
| 326 |
+ |
if (i_is_GB) then |
| 327 |
+ |
thisRcut = getGayBerneCut(i) |
| 328 |
+ |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
| 329 |
+ |
endif |
| 330 |
+ |
if (i_is_EAM) then |
| 331 |
+ |
thisRcut = getEAMCut(i) |
| 332 |
+ |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
| 333 |
+ |
endif |
| 334 |
+ |
if (i_is_Shape) then |
| 335 |
+ |
thisRcut = getShapeCut(i) |
| 336 |
+ |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
| 337 |
+ |
endif |
| 338 |
+ |
endif |
| 339 |
+ |
|
| 340 |
+ |
|
| 341 |
+ |
if (atypeMaxCutoff(i).gt.biggestAtypeCutoff) then |
| 342 |
+ |
biggestAtypeCutoff = atypeMaxCutoff(i) |
| 343 |
+ |
endif |
| 344 |
|
|
| 345 |
< |
if (nAtypes == 0) then |
| 346 |
< |
status = -1 |
| 347 |
< |
return |
| 345 |
> |
endif |
| 346 |
> |
enddo |
| 347 |
> |
|
| 348 |
> |
|
| 349 |
> |
|
| 350 |
> |
istart = 1 |
| 351 |
> |
jstart = 1 |
| 352 |
> |
#ifdef IS_MPI |
| 353 |
> |
iend = nGroupsInRow |
| 354 |
> |
jend = nGroupsInCol |
| 355 |
> |
#else |
| 356 |
> |
iend = nGroups |
| 357 |
> |
jend = nGroups |
| 358 |
> |
#endif |
| 359 |
> |
|
| 360 |
> |
!! allocate the groupToGtype and gtypeMaxCutoff here. |
| 361 |
> |
if(.not.allocated(groupToGtypeRow)) then |
| 362 |
> |
! allocate(groupToGtype(iend)) |
| 363 |
> |
allocate(groupToGtypeRow(iend)) |
| 364 |
> |
else |
| 365 |
> |
deallocate(groupToGtypeRow) |
| 366 |
> |
allocate(groupToGtypeRow(iend)) |
| 367 |
> |
endif |
| 368 |
> |
if(.not.allocated(groupMaxCutoffRow)) then |
| 369 |
> |
allocate(groupMaxCutoffRow(iend)) |
| 370 |
> |
else |
| 371 |
> |
deallocate(groupMaxCutoffRow) |
| 372 |
> |
allocate(groupMaxCutoffRow(iend)) |
| 373 |
|
end if |
| 374 |
|
|
| 375 |
< |
if (.not. allocated(PropertyMap)) then |
| 376 |
< |
allocate(PropertyMap(nAtypes)) |
| 375 |
> |
if(.not.allocated(gtypeMaxCutoffRow)) then |
| 376 |
> |
allocate(gtypeMaxCutoffRow(iend)) |
| 377 |
> |
else |
| 378 |
> |
deallocate(gtypeMaxCutoffRow) |
| 379 |
> |
allocate(gtypeMaxCutoffRow(iend)) |
| 380 |
|
endif |
| 381 |
|
|
| 296 |
– |
do i = 1, nAtypes |
| 297 |
– |
call getElementProperty(atypes, i, "is_Directional", thisProperty) |
| 298 |
– |
PropertyMap(i)%is_Directional = thisProperty |
| 382 |
|
|
| 383 |
< |
call getElementProperty(atypes, i, "is_LennardJones", thisProperty) |
| 384 |
< |
PropertyMap(i)%is_LennardJones = thisProperty |
| 383 |
> |
#ifdef IS_MPI |
| 384 |
> |
! We only allocate new storage if we are in MPI because Ncol /= Nrow |
| 385 |
> |
if(.not.associated(groupToGtypeCol)) then |
| 386 |
> |
allocate(groupToGtypeCol(jend)) |
| 387 |
> |
else |
| 388 |
> |
deallocate(groupToGtypeCol) |
| 389 |
> |
allocate(groupToGtypeCol(jend)) |
| 390 |
> |
end if |
| 391 |
|
|
| 392 |
< |
call getElementProperty(atypes, i, "is_Electrostatic", thisProperty) |
| 393 |
< |
PropertyMap(i)%is_Electrostatic = thisProperty |
| 392 |
> |
if(.not.associated(groupToGtypeCol)) then |
| 393 |
> |
allocate(groupToGtypeCol(jend)) |
| 394 |
> |
else |
| 395 |
> |
deallocate(groupToGtypeCol) |
| 396 |
> |
allocate(groupToGtypeCol(jend)) |
| 397 |
> |
end if |
| 398 |
> |
if(.not.associated(gtypeMaxCutoffCol)) then |
| 399 |
> |
allocate(gtypeMaxCutoffCol(jend)) |
| 400 |
> |
else |
| 401 |
> |
deallocate(gtypeMaxCutoffCol) |
| 402 |
> |
allocate(gtypeMaxCutoffCol(jend)) |
| 403 |
> |
end if |
| 404 |
|
|
| 405 |
< |
call getElementProperty(atypes, i, "is_Charge", thisProperty) |
| 406 |
< |
PropertyMap(i)%is_Charge = thisProperty |
| 405 |
> |
groupMaxCutoffCol = 0.0_dp |
| 406 |
> |
gtypeMaxCutoffCol = 0.0_dp |
| 407 |
|
|
| 408 |
< |
call getElementProperty(atypes, i, "is_Dipole", thisProperty) |
| 409 |
< |
PropertyMap(i)%is_Dipole = thisProperty |
| 408 |
> |
#endif |
| 409 |
> |
groupMaxCutoffRow = 0.0_dp |
| 410 |
> |
gtypeMaxCutoffRow = 0.0_dp |
| 411 |
|
|
| 312 |
– |
call getElementProperty(atypes, i, "is_Quadrupole", thisProperty) |
| 313 |
– |
PropertyMap(i)%is_Quadrupole = thisProperty |
| 412 |
|
|
| 413 |
< |
call getElementProperty(atypes, i, "is_Sticky", thisProperty) |
| 414 |
< |
PropertyMap(i)%is_Sticky = thisProperty |
| 415 |
< |
|
| 416 |
< |
call getElementProperty(atypes, i, "is_StickyPower", thisProperty) |
| 417 |
< |
PropertyMap(i)%is_StickyPower = thisProperty |
| 413 |
> |
!! first we do a single loop over the cutoff groups to find the |
| 414 |
> |
!! largest cutoff for any atypes present in this group. We also |
| 415 |
> |
!! create gtypes at this point. |
| 416 |
> |
|
| 417 |
> |
tol = 1.0d-6 |
| 418 |
> |
nGroupTypesRow = 0 |
| 419 |
|
|
| 420 |
< |
call getElementProperty(atypes, i, "is_GayBerne", thisProperty) |
| 421 |
< |
PropertyMap(i)%is_GayBerne = thisProperty |
| 420 |
> |
do i = istart, iend |
| 421 |
> |
n_in_i = groupStartRow(i+1) - groupStartRow(i) |
| 422 |
> |
groupMaxCutoffRow(i) = 0.0_dp |
| 423 |
> |
do ia = groupStartRow(i), groupStartRow(i+1)-1 |
| 424 |
> |
atom1 = groupListRow(ia) |
| 425 |
> |
#ifdef IS_MPI |
| 426 |
> |
me_i = atid_row(atom1) |
| 427 |
> |
#else |
| 428 |
> |
me_i = atid(atom1) |
| 429 |
> |
#endif |
| 430 |
> |
if (atypeMaxCutoff(me_i).gt.groupMaxCutoffRow(i)) then |
| 431 |
> |
groupMaxCutoffRow(i)=atypeMaxCutoff(me_i) |
| 432 |
> |
endif |
| 433 |
> |
enddo |
| 434 |
|
|
| 435 |
< |
call getElementProperty(atypes, i, "is_EAM", thisProperty) |
| 436 |
< |
PropertyMap(i)%is_EAM = thisProperty |
| 435 |
> |
if (nGroupTypesRow.eq.0) then |
| 436 |
> |
nGroupTypesRow = nGroupTypesRow + 1 |
| 437 |
> |
gtypeMaxCutoffRow(nGroupTypesRow) = groupMaxCutoffRow(i) |
| 438 |
> |
groupToGtypeRow(i) = nGroupTypesRow |
| 439 |
> |
else |
| 440 |
> |
GtypeFound = .false. |
| 441 |
> |
do g = 1, nGroupTypesRow |
| 442 |
> |
if ( abs(groupMaxCutoffRow(i) - gtypeMaxCutoffRow(g)).lt.tol) then |
| 443 |
> |
groupToGtypeRow(i) = g |
| 444 |
> |
GtypeFound = .true. |
| 445 |
> |
endif |
| 446 |
> |
enddo |
| 447 |
> |
if (.not.GtypeFound) then |
| 448 |
> |
nGroupTypesRow = nGroupTypesRow + 1 |
| 449 |
> |
gtypeMaxCutoffRow(nGroupTypesRow) = groupMaxCutoffRow(i) |
| 450 |
> |
groupToGtypeRow(i) = nGroupTypesRow |
| 451 |
> |
endif |
| 452 |
> |
endif |
| 453 |
> |
enddo |
| 454 |
|
|
| 455 |
< |
call getElementProperty(atypes, i, "is_Shape", thisProperty) |
| 456 |
< |
PropertyMap(i)%is_Shape = thisProperty |
| 455 |
> |
#ifdef IS_MPI |
| 456 |
> |
do j = jstart, jend |
| 457 |
> |
n_in_j = groupStartCol(j+1) - groupStartCol(j) |
| 458 |
> |
groupMaxCutoffCol(j) = 0.0_dp |
| 459 |
> |
do ja = groupStartCol(j), groupStartCol(j+1)-1 |
| 460 |
> |
atom1 = groupListCol(ja) |
| 461 |
|
|
| 462 |
< |
call getElementProperty(atypes, i, "is_FLARB", thisProperty) |
| 331 |
< |
PropertyMap(i)%is_FLARB = thisProperty |
| 332 |
< |
end do |
| 462 |
> |
me_j = atid_col(atom1) |
| 463 |
|
|
| 464 |
< |
havePropertyMap = .true. |
| 464 |
> |
if (atypeMaxCutoff(me_j).gt.groupMaxCutoffCol(j)) then |
| 465 |
> |
groupMaxCutoffCol(j)=atypeMaxCutoff(me_j) |
| 466 |
> |
endif |
| 467 |
> |
enddo |
| 468 |
|
|
| 469 |
< |
end subroutine createPropertyMap |
| 469 |
> |
if (nGroupTypesCol.eq.0) then |
| 470 |
> |
nGroupTypesCol = nGroupTypesCol + 1 |
| 471 |
> |
gtypeMaxCutoffCol(nGroupTypesCol) = groupMaxCutoffCol(j) |
| 472 |
> |
groupToGtypeCol(j) = nGroupTypesCol |
| 473 |
> |
else |
| 474 |
> |
GtypeFound = .false. |
| 475 |
> |
do g = 1, nGroupTypesCol |
| 476 |
> |
if ( abs(groupMaxCutoffCol(j) - gtypeMaxCutoffCol(g)).lt.tol) then |
| 477 |
> |
groupToGtypeCol(j) = g |
| 478 |
> |
GtypeFound = .true. |
| 479 |
> |
endif |
| 480 |
> |
enddo |
| 481 |
> |
if (.not.GtypeFound) then |
| 482 |
> |
nGroupTypesCol = nGroupTypesCol + 1 |
| 483 |
> |
gtypeMaxCutoffCol(nGroupTypesCol) = groupMaxCutoffCol(j) |
| 484 |
> |
groupToGtypeCol(j) = nGroupTypesCol |
| 485 |
> |
endif |
| 486 |
> |
endif |
| 487 |
> |
enddo |
| 488 |
> |
|
| 489 |
> |
#else |
| 490 |
> |
! Set pointers to information we just found |
| 491 |
> |
nGroupTypesCol = nGroupTypesRow |
| 492 |
> |
groupToGtypeCol => groupToGtypeRow |
| 493 |
> |
gtypeMaxCutoffCol => gtypeMaxCutoffRow |
| 494 |
> |
groupMaxCutoffCol => groupMaxCutoffRow |
| 495 |
> |
#endif |
| 496 |
> |
|
| 497 |
> |
|
| 498 |
> |
|
| 499 |
> |
|
| 500 |
> |
|
| 501 |
> |
!! allocate the gtypeCutoffMap here. |
| 502 |
> |
allocate(gtypeCutoffMap(nGroupTypesRow,nGroupTypesCol)) |
| 503 |
> |
!! then we do a double loop over all the group TYPES to find the cutoff |
| 504 |
> |
!! map between groups of two types |
| 505 |
> |
tradRcut = max(maxval(gtypeMaxCutoffRow),maxval(gtypeMaxCutoffCol)) |
| 506 |
> |
|
| 507 |
> |
do i = 1, nGroupTypesRow |
| 508 |
> |
do j = 1, nGroupTypesCol |
| 509 |
> |
|
| 510 |
> |
select case(cutoffPolicy) |
| 511 |
> |
case(TRADITIONAL_CUTOFF_POLICY) |
| 512 |
> |
thisRcut = tradRcut |
| 513 |
> |
case(MIX_CUTOFF_POLICY) |
| 514 |
> |
thisRcut = 0.5_dp * (gtypeMaxCutoffRow(i) + gtypeMaxCutoffCol(j)) |
| 515 |
> |
case(MAX_CUTOFF_POLICY) |
| 516 |
> |
thisRcut = max(gtypeMaxCutoffRow(i), gtypeMaxCutoffCol(j)) |
| 517 |
> |
case default |
| 518 |
> |
call handleError("createGtypeCutoffMap", "Unknown Cutoff Policy") |
| 519 |
> |
return |
| 520 |
> |
end select |
| 521 |
> |
gtypeCutoffMap(i,j)%rcut = thisRcut |
| 522 |
> |
gtypeCutoffMap(i,j)%rcutsq = thisRcut*thisRcut |
| 523 |
> |
skin = defaultRlist - defaultRcut |
| 524 |
> |
listSkin = skin ! set neighbor list skin thickness |
| 525 |
> |
gtypeCutoffMap(i,j)%rlistsq = (thisRcut + skin)**2 |
| 526 |
|
|
| 527 |
+ |
! sanity check |
| 528 |
+ |
|
| 529 |
+ |
if (haveDefaultCutoffs) then |
| 530 |
+ |
if (abs(gtypeCutoffMap(i,j)%rcut - defaultRcut).gt.0.0001) then |
| 531 |
+ |
call handleError("createGtypeCutoffMap", "user-specified rCut does not match computed group Cutoff") |
| 532 |
+ |
endif |
| 533 |
+ |
endif |
| 534 |
+ |
enddo |
| 535 |
+ |
enddo |
| 536 |
+ |
if(allocated(gtypeMaxCutoffRow)) deallocate(gtypeMaxCutoffRow) |
| 537 |
+ |
if(allocated(groupMaxCutoffRow)) deallocate(groupMaxCutoffRow) |
| 538 |
+ |
if(allocated(atypeMaxCutoff)) deallocate(atypeMaxCutoff) |
| 539 |
+ |
#ifdef IS_MPI |
| 540 |
+ |
if(associated(groupMaxCutoffCol)) deallocate(groupMaxCutoffCol) |
| 541 |
+ |
if(associated(gtypeMaxCutoffCol)) deallocate(gtypeMaxCutoffCol) |
| 542 |
+ |
#endif |
| 543 |
+ |
groupMaxCutoffCol => null() |
| 544 |
+ |
gtypeMaxCutoffCol => null() |
| 545 |
+ |
|
| 546 |
+ |
haveGtypeCutoffMap = .true. |
| 547 |
+ |
end subroutine createGtypeCutoffMap |
| 548 |
+ |
|
| 549 |
+ |
subroutine setDefaultCutoffs(defRcut, defRsw, defRlist, cutPolicy) |
| 550 |
+ |
real(kind=dp),intent(in) :: defRcut, defRsw, defRlist |
| 551 |
+ |
integer, intent(in) :: cutPolicy |
| 552 |
+ |
|
| 553 |
+ |
defaultRcut = defRcut |
| 554 |
+ |
defaultRsw = defRsw |
| 555 |
+ |
defaultRlist = defRlist |
| 556 |
+ |
cutoffPolicy = cutPolicy |
| 557 |
+ |
|
| 558 |
+ |
haveDefaultCutoffs = .true. |
| 559 |
+ |
end subroutine setDefaultCutoffs |
| 560 |
+ |
|
| 561 |
+ |
subroutine setCutoffPolicy(cutPolicy) |
| 562 |
+ |
|
| 563 |
+ |
integer, intent(in) :: cutPolicy |
| 564 |
+ |
cutoffPolicy = cutPolicy |
| 565 |
+ |
call createGtypeCutoffMap() |
| 566 |
+ |
end subroutine setCutoffPolicy |
| 567 |
+ |
|
| 568 |
+ |
|
| 569 |
|
subroutine setSimVariables() |
| 570 |
|
SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms() |
| 340 |
– |
SIM_uses_LennardJones = SimUsesLennardJones() |
| 341 |
– |
SIM_uses_Electrostatics = SimUsesElectrostatics() |
| 342 |
– |
SIM_uses_Charges = SimUsesCharges() |
| 343 |
– |
SIM_uses_Dipoles = SimUsesDipoles() |
| 344 |
– |
SIM_uses_Sticky = SimUsesSticky() |
| 345 |
– |
SIM_uses_StickyPower = SimUsesStickyPower() |
| 346 |
– |
SIM_uses_GayBerne = SimUsesGayBerne() |
| 571 |
|
SIM_uses_EAM = SimUsesEAM() |
| 348 |
– |
SIM_uses_Shapes = SimUsesShapes() |
| 349 |
– |
SIM_uses_FLARB = SimUsesFLARB() |
| 350 |
– |
SIM_uses_RF = SimUsesRF() |
| 572 |
|
SIM_requires_postpair_calc = SimRequiresPostpairCalc() |
| 573 |
|
SIM_requires_prepair_calc = SimRequiresPrepairCalc() |
| 574 |
|
SIM_uses_PBC = SimUsesPBC() |
| 585 |
|
|
| 586 |
|
error = 0 |
| 587 |
|
|
| 588 |
< |
if (.not. havePropertyMap) then |
| 588 |
> |
if (.not. haveInteractionHash) then |
| 589 |
> |
myStatus = 0 |
| 590 |
> |
call createInteractionHash(myStatus) |
| 591 |
> |
if (myStatus .ne. 0) then |
| 592 |
> |
write(default_error, *) 'createInteractionHash failed in doForces!' |
| 593 |
> |
error = -1 |
| 594 |
> |
return |
| 595 |
> |
endif |
| 596 |
> |
endif |
| 597 |
|
|
| 598 |
< |
myStatus = 0 |
| 599 |
< |
|
| 600 |
< |
call createPropertyMap(myStatus) |
| 372 |
< |
|
| 598 |
> |
if (.not. haveGtypeCutoffMap) then |
| 599 |
> |
myStatus = 0 |
| 600 |
> |
call createGtypeCutoffMap(myStatus) |
| 601 |
|
if (myStatus .ne. 0) then |
| 602 |
< |
write(default_error, *) 'createPropertyMap failed in doForces!' |
| 602 |
> |
write(default_error, *) 'createGtypeCutoffMap failed in doForces!' |
| 603 |
|
error = -1 |
| 604 |
|
return |
| 605 |
|
endif |
| 609 |
|
call setSimVariables() |
| 610 |
|
endif |
| 611 |
|
|
| 612 |
< |
if (.not. haveRlist) then |
| 613 |
< |
write(default_error, *) 'rList has not been set in doForces!' |
| 614 |
< |
error = -1 |
| 615 |
< |
return |
| 616 |
< |
endif |
| 612 |
> |
! if (.not. haveRlist) then |
| 613 |
> |
! write(default_error, *) 'rList has not been set in doForces!' |
| 614 |
> |
! error = -1 |
| 615 |
> |
! return |
| 616 |
> |
! endif |
| 617 |
|
|
| 618 |
|
if (.not. haveNeighborList) then |
| 619 |
|
write(default_error, *) 'neighbor list has not been initialized in doForces!' |
| 638 |
|
end subroutine doReadyCheck |
| 639 |
|
|
| 640 |
|
|
| 641 |
< |
subroutine init_FF(use_RF_c, thisStat) |
| 641 |
> |
subroutine init_FF(thisESM, thisStat) |
| 642 |
|
|
| 643 |
< |
logical, intent(in) :: use_RF_c |
| 416 |
< |
|
| 643 |
> |
integer, intent(in) :: thisESM |
| 644 |
|
integer, intent(out) :: thisStat |
| 645 |
|
integer :: my_status, nMatches |
| 646 |
|
integer, pointer :: MatchList(:) => null() |
| 649 |
|
!! assume things are copacetic, unless they aren't |
| 650 |
|
thisStat = 0 |
| 651 |
|
|
| 652 |
< |
!! Fortran's version of a cast: |
| 426 |
< |
FF_uses_RF = use_RF_c |
| 652 |
> |
electrostaticSummationMethod = thisESM |
| 653 |
|
|
| 654 |
|
!! init_FF is called *after* all of the atom types have been |
| 655 |
|
!! defined in atype_module using the new_atype subroutine. |
| 658 |
|
!! interactions are used by the force field. |
| 659 |
|
|
| 660 |
|
FF_uses_DirectionalAtoms = .false. |
| 435 |
– |
FF_uses_LennardJones = .false. |
| 436 |
– |
FF_uses_Electrostatics = .false. |
| 437 |
– |
FF_uses_Charges = .false. |
| 661 |
|
FF_uses_Dipoles = .false. |
| 439 |
– |
FF_uses_Sticky = .false. |
| 440 |
– |
FF_uses_StickyPower = .false. |
| 662 |
|
FF_uses_GayBerne = .false. |
| 663 |
|
FF_uses_EAM = .false. |
| 443 |
– |
FF_uses_Shapes = .false. |
| 444 |
– |
FF_uses_FLARB = .false. |
| 664 |
|
|
| 665 |
|
call getMatchingElementList(atypes, "is_Directional", .true., & |
| 666 |
|
nMatches, MatchList) |
| 667 |
|
if (nMatches .gt. 0) FF_uses_DirectionalAtoms = .true. |
| 668 |
|
|
| 450 |
– |
call getMatchingElementList(atypes, "is_LennardJones", .true., & |
| 451 |
– |
nMatches, MatchList) |
| 452 |
– |
if (nMatches .gt. 0) FF_uses_LennardJones = .true. |
| 453 |
– |
|
| 454 |
– |
call getMatchingElementList(atypes, "is_Electrostatic", .true., & |
| 455 |
– |
nMatches, MatchList) |
| 456 |
– |
if (nMatches .gt. 0) then |
| 457 |
– |
FF_uses_Electrostatics = .true. |
| 458 |
– |
endif |
| 459 |
– |
|
| 460 |
– |
call getMatchingElementList(atypes, "is_Charge", .true., & |
| 461 |
– |
nMatches, MatchList) |
| 462 |
– |
if (nMatches .gt. 0) then |
| 463 |
– |
FF_uses_Charges = .true. |
| 464 |
– |
FF_uses_Electrostatics = .true. |
| 465 |
– |
endif |
| 466 |
– |
|
| 669 |
|
call getMatchingElementList(atypes, "is_Dipole", .true., & |
| 670 |
|
nMatches, MatchList) |
| 671 |
< |
if (nMatches .gt. 0) then |
| 470 |
< |
FF_uses_Dipoles = .true. |
| 471 |
< |
FF_uses_Electrostatics = .true. |
| 472 |
< |
FF_uses_DirectionalAtoms = .true. |
| 473 |
< |
endif |
| 474 |
< |
|
| 475 |
< |
call getMatchingElementList(atypes, "is_Quadrupole", .true., & |
| 476 |
< |
nMatches, MatchList) |
| 477 |
< |
if (nMatches .gt. 0) then |
| 478 |
< |
FF_uses_Quadrupoles = .true. |
| 479 |
< |
FF_uses_Electrostatics = .true. |
| 480 |
< |
FF_uses_DirectionalAtoms = .true. |
| 481 |
< |
endif |
| 482 |
< |
|
| 483 |
< |
call getMatchingElementList(atypes, "is_Sticky", .true., nMatches, & |
| 484 |
< |
MatchList) |
| 485 |
< |
if (nMatches .gt. 0) then |
| 486 |
< |
FF_uses_Sticky = .true. |
| 487 |
< |
FF_uses_DirectionalAtoms = .true. |
| 488 |
< |
endif |
| 489 |
< |
|
| 490 |
< |
call getMatchingElementList(atypes, "is_StickyPower", .true., nMatches, & |
| 491 |
< |
MatchList) |
| 492 |
< |
if (nMatches .gt. 0) then |
| 493 |
< |
FF_uses_StickyPower = .true. |
| 494 |
< |
FF_uses_DirectionalAtoms = .true. |
| 495 |
< |
endif |
| 671 |
> |
if (nMatches .gt. 0) FF_uses_Dipoles = .true. |
| 672 |
|
|
| 673 |
|
call getMatchingElementList(atypes, "is_GayBerne", .true., & |
| 674 |
|
nMatches, MatchList) |
| 675 |
< |
if (nMatches .gt. 0) then |
| 500 |
< |
FF_uses_GayBerne = .true. |
| 501 |
< |
FF_uses_DirectionalAtoms = .true. |
| 502 |
< |
endif |
| 675 |
> |
if (nMatches .gt. 0) FF_uses_GayBerne = .true. |
| 676 |
|
|
| 677 |
|
call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList) |
| 678 |
|
if (nMatches .gt. 0) FF_uses_EAM = .true. |
| 679 |
|
|
| 507 |
– |
call getMatchingElementList(atypes, "is_Shape", .true., & |
| 508 |
– |
nMatches, MatchList) |
| 509 |
– |
if (nMatches .gt. 0) then |
| 510 |
– |
FF_uses_Shapes = .true. |
| 511 |
– |
FF_uses_DirectionalAtoms = .true. |
| 512 |
– |
endif |
| 680 |
|
|
| 514 |
– |
call getMatchingElementList(atypes, "is_FLARB", .true., & |
| 515 |
– |
nMatches, MatchList) |
| 516 |
– |
if (nMatches .gt. 0) FF_uses_FLARB = .true. |
| 517 |
– |
|
| 518 |
– |
!! Assume sanity (for the sake of argument) |
| 681 |
|
haveSaneForceField = .true. |
| 682 |
|
|
| 521 |
– |
!! check to make sure the FF_uses_RF setting makes sense |
| 522 |
– |
|
| 523 |
– |
if (FF_uses_dipoles) then |
| 524 |
– |
if (FF_uses_RF) then |
| 525 |
– |
dielect = getDielect() |
| 526 |
– |
call initialize_rf(dielect) |
| 527 |
– |
endif |
| 528 |
– |
else |
| 529 |
– |
if (FF_uses_RF) then |
| 530 |
– |
write(default_error,*) 'Using Reaction Field with no dipoles? Huh?' |
| 531 |
– |
thisStat = -1 |
| 532 |
– |
haveSaneForceField = .false. |
| 533 |
– |
return |
| 534 |
– |
endif |
| 535 |
– |
endif |
| 536 |
– |
|
| 537 |
– |
!sticky module does not contain check_sticky_FF anymore |
| 538 |
– |
!if (FF_uses_sticky) then |
| 539 |
– |
! call check_sticky_FF(my_status) |
| 540 |
– |
! if (my_status /= 0) then |
| 541 |
– |
! thisStat = -1 |
| 542 |
– |
! haveSaneForceField = .false. |
| 543 |
– |
! return |
| 544 |
– |
! end if |
| 545 |
– |
!endif |
| 546 |
– |
|
| 683 |
|
if (FF_uses_EAM) then |
| 684 |
|
call init_EAM_FF(my_status) |
| 685 |
|
if (my_status /= 0) then |
| 690 |
|
end if |
| 691 |
|
endif |
| 692 |
|
|
| 557 |
– |
if (FF_uses_GayBerne) then |
| 558 |
– |
call check_gb_pair_FF(my_status) |
| 559 |
– |
if (my_status .ne. 0) then |
| 560 |
– |
thisStat = -1 |
| 561 |
– |
haveSaneForceField = .false. |
| 562 |
– |
return |
| 563 |
– |
endif |
| 564 |
– |
endif |
| 565 |
– |
|
| 566 |
– |
if (FF_uses_GayBerne .and. FF_uses_LennardJones) then |
| 567 |
– |
endif |
| 568 |
– |
|
| 693 |
|
if (.not. haveNeighborList) then |
| 694 |
|
!! Create neighbor lists |
| 695 |
|
call expandNeighborList(nLocal, my_status) |
| 723 |
|
|
| 724 |
|
!! Stress Tensor |
| 725 |
|
real( kind = dp), dimension(9) :: tau |
| 726 |
< |
real ( kind = dp ) :: pot |
| 726 |
> |
real ( kind = dp ),dimension(LR_POT_TYPES) :: pot |
| 727 |
|
logical ( kind = 2) :: do_pot_c, do_stress_c |
| 728 |
|
logical :: do_pot |
| 729 |
|
logical :: do_stress |
| 730 |
|
logical :: in_switching_region |
| 731 |
|
#ifdef IS_MPI |
| 732 |
< |
real( kind = DP ) :: pot_local |
| 732 |
> |
real( kind = DP ), dimension(LR_POT_TYPES) :: pot_local |
| 733 |
|
integer :: nAtomsInRow |
| 734 |
|
integer :: nAtomsInCol |
| 735 |
|
integer :: nprocs |
| 753 |
|
integer :: localError |
| 754 |
|
integer :: propPack_i, propPack_j |
| 755 |
|
integer :: loopStart, loopEnd, loop |
| 756 |
+ |
integer :: iHash |
| 757 |
+ |
|
| 758 |
|
|
| 633 |
– |
real(kind=dp) :: listSkin = 1.0 |
| 634 |
– |
|
| 759 |
|
!! initialize local variables |
| 760 |
|
|
| 761 |
|
#ifdef IS_MPI |
| 872 |
|
endif |
| 873 |
|
|
| 874 |
|
#ifdef IS_MPI |
| 875 |
+ |
me_j = atid_col(j) |
| 876 |
|
call get_interatomic_vector(q_group_Row(:,i), & |
| 877 |
|
q_group_Col(:,j), d_grp, rgrpsq) |
| 878 |
|
#else |
| 879 |
+ |
me_j = atid(j) |
| 880 |
|
call get_interatomic_vector(q_group(:,i), & |
| 881 |
|
q_group(:,j), d_grp, rgrpsq) |
| 882 |
< |
#endif |
| 882 |
> |
#endif |
| 883 |
|
|
| 884 |
< |
if (rgrpsq < rlistsq) then |
| 884 |
> |
if (rgrpsq < gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rListsq) then |
| 885 |
|
if (update_nlist) then |
| 886 |
|
nlist = nlist + 1 |
| 887 |
|
|
| 1002 |
|
endif |
| 1003 |
|
end if |
| 1004 |
|
enddo |
| 1005 |
+ |
|
| 1006 |
|
enddo outer |
| 1007 |
|
|
| 1008 |
|
if (update_nlist) then |
| 1062 |
|
|
| 1063 |
|
if (do_pot) then |
| 1064 |
|
! scatter/gather pot_row into the members of my column |
| 1065 |
< |
call scatter(pot_Row, pot_Temp, plan_atom_row) |
| 1066 |
< |
|
| 1065 |
> |
do i = 1,LR_POT_TYPES |
| 1066 |
> |
call scatter(pot_Row(i,:), pot_Temp(i,:), plan_atom_row) |
| 1067 |
> |
end do |
| 1068 |
|
! scatter/gather pot_local into all other procs |
| 1069 |
|
! add resultant to get total pot |
| 1070 |
|
do i = 1, nlocal |
| 1071 |
< |
pot_local = pot_local + pot_Temp(i) |
| 1071 |
> |
pot_local(1:LR_POT_TYPES) = pot_local(1:LR_POT_TYPES) & |
| 1072 |
> |
+ pot_Temp(1:LR_POT_TYPES,i) |
| 1073 |
|
enddo |
| 1074 |
|
|
| 1075 |
|
pot_Temp = 0.0_DP |
| 1076 |
< |
|
| 1077 |
< |
call scatter(pot_Col, pot_Temp, plan_atom_col) |
| 1076 |
> |
do i = 1,LR_POT_TYPES |
| 1077 |
> |
call scatter(pot_Col(i,:), pot_Temp(i,:), plan_atom_col) |
| 1078 |
> |
end do |
| 1079 |
|
do i = 1, nlocal |
| 1080 |
< |
pot_local = pot_local + pot_Temp(i) |
| 1080 |
> |
pot_local(1:LR_POT_TYPES) = pot_local(1:LR_POT_TYPES)& |
| 1081 |
> |
+ pot_Temp(1:LR_POT_TYPES,i) |
| 1082 |
|
enddo |
| 1083 |
|
|
| 1084 |
|
endif |
| 1085 |
|
#endif |
| 1086 |
|
|
| 1087 |
< |
if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then |
| 1088 |
< |
|
| 958 |
< |
if (FF_uses_RF .and. SIM_uses_RF) then |
| 959 |
< |
|
| 1087 |
> |
if (SIM_requires_postpair_calc) then |
| 1088 |
> |
|
| 1089 |
|
#ifdef IS_MPI |
| 1090 |
< |
call scatter(rf_Row,rf,plan_atom_row_3d) |
| 1091 |
< |
call scatter(rf_Col,rf_Temp,plan_atom_col_3d) |
| 1092 |
< |
do i = 1,nlocal |
| 1093 |
< |
rf(1:3,i) = rf(1:3,i) + rf_Temp(1:3,i) |
| 1094 |
< |
end do |
| 1090 |
> |
call scatter(rf_Row,rf,plan_atom_row_3d) |
| 1091 |
> |
call scatter(rf_Col,rf_Temp,plan_atom_col_3d) |
| 1092 |
> |
do i = 1,nlocal |
| 1093 |
> |
rf(1:3,i) = rf(1:3,i) + rf_Temp(1:3,i) |
| 1094 |
> |
end do |
| 1095 |
|
#endif |
| 1096 |
|
|
| 1097 |
< |
do i = 1, nLocal |
| 1098 |
< |
|
| 1099 |
< |
rfpot = 0.0_DP |
| 1097 |
> |
do i = 1, nLocal |
| 1098 |
> |
|
| 1099 |
> |
rfpot = 0.0_DP |
| 1100 |
|
#ifdef IS_MPI |
| 1101 |
< |
me_i = atid_row(i) |
| 1101 |
> |
me_i = atid_row(i) |
| 1102 |
|
#else |
| 1103 |
< |
me_i = atid(i) |
| 1104 |
< |
#endif |
| 1105 |
< |
|
| 1106 |
< |
if (PropertyMap(me_i)%is_Dipole) then |
| 1107 |
< |
|
| 1108 |
< |
mu_i = getDipoleMoment(me_i) |
| 1109 |
< |
|
| 1110 |
< |
!! The reaction field needs to include a self contribution |
| 1111 |
< |
!! to the field: |
| 1112 |
< |
call accumulate_self_rf(i, mu_i, eFrame) |
| 1113 |
< |
!! Get the reaction field contribution to the |
| 1114 |
< |
!! potential and torques: |
| 1115 |
< |
call reaction_field_final(i, mu_i, eFrame, rfpot, t, do_pot) |
| 1103 |
> |
me_i = atid(i) |
| 1104 |
> |
#endif |
| 1105 |
> |
iHash = InteractionHash(me_i,me_j) |
| 1106 |
> |
|
| 1107 |
> |
if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then |
| 1108 |
> |
|
| 1109 |
> |
mu_i = getDipoleMoment(me_i) |
| 1110 |
> |
|
| 1111 |
> |
!! The reaction field needs to include a self contribution |
| 1112 |
> |
!! to the field: |
| 1113 |
> |
call accumulate_self_rf(i, mu_i, eFrame) |
| 1114 |
> |
!! Get the reaction field contribution to the |
| 1115 |
> |
!! potential and torques: |
| 1116 |
> |
call reaction_field_final(i, mu_i, eFrame, rfpot, t, do_pot) |
| 1117 |
|
#ifdef IS_MPI |
| 1118 |
< |
pot_local = pot_local + rfpot |
| 1118 |
> |
pot_local(ELECTROSTATIC_POT) = pot_local(ELECTROSTATIC_POT) + rfpot |
| 1119 |
|
#else |
| 1120 |
< |
pot = pot + rfpot |
| 1121 |
< |
|
| 1120 |
> |
pot(ELECTROSTATIC_POT) = pot(ELECTROSTATIC_POT) + rfpot |
| 1121 |
> |
|
| 1122 |
|
#endif |
| 1123 |
< |
endif |
| 1124 |
< |
enddo |
| 995 |
< |
endif |
| 1123 |
> |
endif |
| 1124 |
> |
enddo |
| 1125 |
|
endif |
| 1126 |
< |
|
| 998 |
< |
|
| 1126 |
> |
|
| 1127 |
|
#ifdef IS_MPI |
| 1128 |
|
|
| 1129 |
|
if (do_pot) then |
| 1130 |
< |
pot = pot + pot_local |
| 1130 |
> |
pot(1:LR_POT_TYPES) = pot(1:LR_POT_TYPES) & |
| 1131 |
> |
+ pot_local(1:LR_POT_TYPES) |
| 1132 |
|
!! we assume the c code will do the allreduce to get the total potential |
| 1133 |
|
!! we could do it right here if we needed to... |
| 1134 |
|
endif |
| 1154 |
|
subroutine do_pair(i, j, rijsq, d, sw, do_pot, & |
| 1155 |
|
eFrame, A, f, t, pot, vpair, fpair) |
| 1156 |
|
|
| 1157 |
< |
real( kind = dp ) :: pot, vpair, sw |
| 1157 |
> |
real( kind = dp ) :: vpair, sw |
| 1158 |
> |
real( kind = dp ), dimension(LR_POT_TYPES) :: pot |
| 1159 |
|
real( kind = dp ), dimension(3) :: fpair |
| 1160 |
|
real( kind = dp ), dimension(nLocal) :: mfact |
| 1161 |
|
real( kind = dp ), dimension(9,nLocal) :: eFrame |
| 1168 |
|
real ( kind = dp ), intent(inout) :: rijsq |
| 1169 |
|
real ( kind = dp ) :: r |
| 1170 |
|
real ( kind = dp ), intent(inout) :: d(3) |
| 1041 |
– |
real ( kind = dp ) :: ebalance |
| 1171 |
|
integer :: me_i, me_j |
| 1172 |
|
|
| 1173 |
< |
integer :: iMap |
| 1173 |
> |
integer :: iHash |
| 1174 |
|
|
| 1175 |
|
r = sqrt(rijsq) |
| 1176 |
|
vpair = 0.0d0 |
| 1184 |
|
me_j = atid(j) |
| 1185 |
|
#endif |
| 1186 |
|
|
| 1187 |
< |
iMap = InteractionMap(me_i, me_j)%InteractionHash |
| 1187 |
> |
iHash = InteractionHash(me_i, me_j) |
| 1188 |
|
|
| 1189 |
< |
if ( iand(iMap, LJ_PAIR).ne.0 ) then |
| 1190 |
< |
call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot) |
| 1189 |
> |
if ( iand(iHash, LJ_PAIR).ne.0 ) then |
| 1190 |
> |
call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 1191 |
> |
pot(VDW_POT), f, do_pot) |
| 1192 |
|
endif |
| 1193 |
|
|
| 1194 |
< |
if ( iand(iMap, ELECTROSTATIC_PAIR).ne.0 ) then |
| 1194 |
> |
if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then |
| 1195 |
|
call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 1196 |
< |
pot, eFrame, f, t, do_pot) |
| 1196 |
> |
pot(ELECTROSTATIC_POT), eFrame, f, t, do_pot) |
| 1197 |
|
|
| 1198 |
< |
if (FF_uses_dipoles .and. SIM_uses_dipoles) then |
| 1199 |
< |
if ( PropertyMap(me_i)%is_Dipole .and. & |
| 1200 |
< |
PropertyMap(me_j)%is_Dipole) then |
| 1201 |
< |
if (FF_uses_RF .and. SIM_uses_RF) then |
| 1202 |
< |
call accumulate_rf(i, j, r, eFrame, sw) |
| 1073 |
< |
call rf_correct_forces(i, j, d, r, eFrame, sw, f, fpair) |
| 1074 |
< |
endif |
| 1075 |
< |
endif |
| 1198 |
> |
if (electrostaticSummationMethod == REACTION_FIELD) then |
| 1199 |
> |
|
| 1200 |
> |
! CHECK ME (RF needs to know about all electrostatic types) |
| 1201 |
> |
call accumulate_rf(i, j, r, eFrame, sw) |
| 1202 |
> |
call rf_correct_forces(i, j, d, r, eFrame, sw, f, fpair) |
| 1203 |
|
endif |
| 1204 |
+ |
|
| 1205 |
|
endif |
| 1206 |
|
|
| 1207 |
< |
if ( iand(iMap, STICKY_PAIR).ne.0 ) then |
| 1207 |
> |
if ( iand(iHash, STICKY_PAIR).ne.0 ) then |
| 1208 |
|
call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 1209 |
< |
pot, A, f, t, do_pot) |
| 1209 |
> |
pot(HB_POT), A, f, t, do_pot) |
| 1210 |
|
endif |
| 1211 |
|
|
| 1212 |
< |
if ( iand(iMap, STICKYPOWER_PAIR).ne.0 ) then |
| 1212 |
> |
if ( iand(iHash, STICKYPOWER_PAIR).ne.0 ) then |
| 1213 |
|
call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 1214 |
< |
pot, A, f, t, do_pot) |
| 1214 |
> |
pot(HB_POT), A, f, t, do_pot) |
| 1215 |
|
endif |
| 1216 |
|
|
| 1217 |
< |
if ( iand(iMap, GAYBERNE_PAIR).ne.0 ) then |
| 1217 |
> |
if ( iand(iHash, GAYBERNE_PAIR).ne.0 ) then |
| 1218 |
|
call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 1219 |
< |
pot, A, f, t, do_pot) |
| 1219 |
> |
pot(VDW_POT), A, f, t, do_pot) |
| 1220 |
|
endif |
| 1221 |
|
|
| 1222 |
< |
if ( iand(iMap, GAYBERNE_LJ).ne.0 ) then |
| 1223 |
< |
call do_gblj_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 1224 |
< |
pot, A, f, t, do_pot) |
| 1222 |
> |
if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then |
| 1223 |
> |
call do_gb_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 1224 |
> |
pot(VDW_POT), A, f, t, do_pot) |
| 1225 |
|
endif |
| 1226 |
|
|
| 1227 |
< |
if ( iand(iMap, EAM_PAIR).ne.0 ) then |
| 1228 |
< |
call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, & |
| 1229 |
< |
do_pot) |
| 1230 |
< |
endif |
| 1231 |
< |
|
| 1232 |
< |
if ( iand(iMap, SHAPE_PAIR).ne.0 ) then |
| 1227 |
> |
if ( iand(iHash, EAM_PAIR).ne.0 ) then |
| 1228 |
> |
call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 1229 |
> |
pot(METALLIC_POT), f, do_pot) |
| 1230 |
> |
endif |
| 1231 |
> |
|
| 1232 |
> |
if ( iand(iHash, SHAPE_PAIR).ne.0 ) then |
| 1233 |
|
call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 1234 |
< |
pot, A, f, t, do_pot) |
| 1234 |
> |
pot(VDW_POT), A, f, t, do_pot) |
| 1235 |
|
endif |
| 1236 |
|
|
| 1237 |
< |
if ( iand(iMap, SHAPE_LJ).ne.0 ) then |
| 1237 |
> |
if ( iand(iHash, SHAPE_LJ).ne.0 ) then |
| 1238 |
|
call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 1239 |
< |
pot, A, f, t, do_pot) |
| 1239 |
> |
pot(VDW_POT), A, f, t, do_pot) |
| 1240 |
|
endif |
| 1241 |
|
|
| 1242 |
|
end subroutine do_pair |
| 1244 |
|
subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, & |
| 1245 |
|
do_pot, do_stress, eFrame, A, f, t, pot) |
| 1246 |
|
|
| 1247 |
< |
real( kind = dp ) :: pot, sw |
| 1247 |
> |
real( kind = dp ) :: sw |
| 1248 |
> |
real( kind = dp ), dimension(LR_POT_TYPES) :: pot |
| 1249 |
|
real( kind = dp ), dimension(9,nLocal) :: eFrame |
| 1250 |
|
real (kind=dp), dimension(9,nLocal) :: A |
| 1251 |
|
real (kind=dp), dimension(3,nLocal) :: f |
| 1257 |
|
real ( kind = dp ) :: r, rc |
| 1258 |
|
real ( kind = dp ), intent(inout) :: d(3), dc(3) |
| 1259 |
|
|
| 1260 |
< |
integer :: me_i, me_j, iMap |
| 1260 |
> |
integer :: me_i, me_j, iHash |
| 1261 |
|
|
| 1262 |
+ |
r = sqrt(rijsq) |
| 1263 |
+ |
|
| 1264 |
|
#ifdef IS_MPI |
| 1265 |
|
me_i = atid_row(i) |
| 1266 |
|
me_j = atid_col(j) |
| 1269 |
|
me_j = atid(j) |
| 1270 |
|
#endif |
| 1271 |
|
|
| 1272 |
< |
iMap = InteractionMap(me_i, me_j)%InteractionHash |
| 1272 |
> |
iHash = InteractionHash(me_i, me_j) |
| 1273 |
|
|
| 1274 |
< |
if ( iand(iMap, EAM_PAIR).ne.0 ) then |
| 1274 |
> |
if ( iand(iHash, EAM_PAIR).ne.0 ) then |
| 1275 |
|
call calc_EAM_prepair_rho(i, j, d, r, rijsq ) |
| 1276 |
|
endif |
| 1277 |
|
|
| 1280 |
|
|
| 1281 |
|
subroutine do_preforce(nlocal,pot) |
| 1282 |
|
integer :: nlocal |
| 1283 |
< |
real( kind = dp ) :: pot |
| 1283 |
> |
real( kind = dp ),dimension(LR_POT_TYPES) :: pot |
| 1284 |
|
|
| 1285 |
|
if (FF_uses_EAM .and. SIM_uses_EAM) then |
| 1286 |
< |
call calc_EAM_preforce_Frho(nlocal,pot) |
| 1286 |
> |
call calc_EAM_preforce_Frho(nlocal,pot(METALLIC_POT)) |
| 1287 |
|
endif |
| 1288 |
|
|
| 1289 |
|
|
| 1468 |
|
|
| 1469 |
|
function FF_UsesDirectionalAtoms() result(doesit) |
| 1470 |
|
logical :: doesit |
| 1471 |
< |
doesit = FF_uses_DirectionalAtoms .or. FF_uses_Dipoles .or. & |
| 1341 |
< |
FF_uses_Quadrupoles .or. FF_uses_Sticky .or. & |
| 1342 |
< |
FF_uses_StickyPower .or. FF_uses_GayBerne .or. FF_uses_Shapes |
| 1471 |
> |
doesit = FF_uses_DirectionalAtoms |
| 1472 |
|
end function FF_UsesDirectionalAtoms |
| 1473 |
|
|
| 1474 |
|
function FF_RequiresPrepairCalc() result(doesit) |
| 1476 |
|
doesit = FF_uses_EAM |
| 1477 |
|
end function FF_RequiresPrepairCalc |
| 1478 |
|
|
| 1350 |
– |
function FF_RequiresPostpairCalc() result(doesit) |
| 1351 |
– |
logical :: doesit |
| 1352 |
– |
doesit = FF_uses_RF |
| 1353 |
– |
end function FF_RequiresPostpairCalc |
| 1354 |
– |
|
| 1479 |
|
#ifdef PROFILE |
| 1480 |
|
function getforcetime() result(totalforcetime) |
| 1481 |
|
real(kind=dp) :: totalforcetime |
