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| 5 |
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!! @author Charles F. Vardeman II |
| 6 |
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!! @author Matthew Meineke |
| 7 |
< |
!! @version $Id: do_Forces.F90,v 1.24 2003-07-23 22:13:59 chuckv Exp $, $Date: 2003-07-23 22:13:59 $, $Name: not supported by cvs2svn $, $Revision: 1.24 $ |
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> |
!! @version $Id: do_Forces.F90,v 1.49 2004-04-15 16:18:26 tim Exp $, $Date: 2004-04-15 16:18:26 $, $Name: not supported by cvs2svn $, $Revision: 1.49 $ |
| 8 |
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module do_Forces |
| 10 |
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use force_globals |
| 15 |
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use lj |
| 16 |
|
use sticky_pair |
| 17 |
|
use dipole_dipole |
| 18 |
+ |
use charge_charge |
| 19 |
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use reaction_field |
| 20 |
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use gb_pair |
| 21 |
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use vector_class |
| 22 |
+ |
use eam |
| 23 |
+ |
use status |
| 24 |
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#ifdef IS_MPI |
| 25 |
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use mpiSimulation |
| 26 |
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#endif |
| 31 |
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#define __FORTRAN90 |
| 32 |
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#include "fForceField.h" |
| 33 |
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|
| 34 |
< |
logical, save :: do_forces_initialized = .false., haveRlist = .false. |
| 34 |
> |
logical, save :: haveRlist = .false. |
| 35 |
> |
logical, save :: haveNeighborList = .false. |
| 36 |
|
logical, save :: havePolicies = .false. |
| 37 |
+ |
logical, save :: haveSIMvariables = .false. |
| 38 |
+ |
logical, save :: havePropertyMap = .false. |
| 39 |
+ |
logical, save :: haveSaneForceField = .false. |
| 40 |
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logical, save :: FF_uses_LJ |
| 41 |
|
logical, save :: FF_uses_sticky |
| 42 |
+ |
logical, save :: FF_uses_charges |
| 43 |
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logical, save :: FF_uses_dipoles |
| 44 |
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logical, save :: FF_uses_RF |
| 45 |
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logical, save :: FF_uses_GB |
| 46 |
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logical, save :: FF_uses_EAM |
| 47 |
+ |
logical, save :: SIM_uses_LJ |
| 48 |
+ |
logical, save :: SIM_uses_sticky |
| 49 |
+ |
logical, save :: SIM_uses_charges |
| 50 |
+ |
logical, save :: SIM_uses_dipoles |
| 51 |
+ |
logical, save :: SIM_uses_RF |
| 52 |
+ |
logical, save :: SIM_uses_GB |
| 53 |
+ |
logical, save :: SIM_uses_EAM |
| 54 |
+ |
logical, save :: SIM_requires_postpair_calc |
| 55 |
+ |
logical, save :: SIM_requires_prepair_calc |
| 56 |
+ |
logical, save :: SIM_uses_directional_atoms |
| 57 |
+ |
logical, save :: SIM_uses_PBC |
| 58 |
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|
| 59 |
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real(kind=dp), save :: rlist, rlistsq |
| 60 |
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|
| 62 |
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public :: do_force_loop |
| 63 |
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public :: setRlistDF |
| 64 |
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|
| 65 |
+ |
|
| 66 |
+ |
#ifdef PROFILE |
| 67 |
+ |
public :: getforcetime |
| 68 |
+ |
real, save :: forceTime = 0 |
| 69 |
+ |
real :: forceTimeInitial, forceTimeFinal |
| 70 |
+ |
integer :: nLoops |
| 71 |
+ |
#endif |
| 72 |
+ |
|
| 73 |
+ |
type :: Properties |
| 74 |
+ |
logical :: is_lj = .false. |
| 75 |
+ |
logical :: is_sticky = .false. |
| 76 |
+ |
logical :: is_dp = .false. |
| 77 |
+ |
logical :: is_gb = .false. |
| 78 |
+ |
logical :: is_eam = .false. |
| 79 |
+ |
logical :: is_charge = .false. |
| 80 |
+ |
real(kind=DP) :: charge = 0.0_DP |
| 81 |
+ |
real(kind=DP) :: dipole_moment = 0.0_DP |
| 82 |
+ |
end type Properties |
| 83 |
+ |
|
| 84 |
+ |
type(Properties), dimension(:),allocatable :: PropertyMap |
| 85 |
+ |
|
| 86 |
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contains |
| 87 |
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|
| 88 |
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subroutine setRlistDF( this_rlist ) |
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rlistsq = rlist * rlist |
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|
| 95 |
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haveRlist = .true. |
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– |
if( havePolicies ) do_forces_initialized = .true. |
| 96 |
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|
| 97 |
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end subroutine setRlistDF |
| 98 |
+ |
|
| 99 |
+ |
subroutine createPropertyMap(status) |
| 100 |
+ |
integer :: nAtypes |
| 101 |
+ |
integer :: status |
| 102 |
+ |
integer :: i |
| 103 |
+ |
logical :: thisProperty |
| 104 |
+ |
real (kind=DP) :: thisDPproperty |
| 105 |
+ |
|
| 106 |
+ |
status = 0 |
| 107 |
+ |
|
| 108 |
+ |
nAtypes = getSize(atypes) |
| 109 |
+ |
|
| 110 |
+ |
if (nAtypes == 0) then |
| 111 |
+ |
status = -1 |
| 112 |
+ |
return |
| 113 |
+ |
end if |
| 114 |
+ |
|
| 115 |
+ |
if (.not. allocated(PropertyMap)) then |
| 116 |
+ |
allocate(PropertyMap(nAtypes)) |
| 117 |
+ |
endif |
| 118 |
+ |
|
| 119 |
+ |
do i = 1, nAtypes |
| 120 |
+ |
call getElementProperty(atypes, i, "is_LJ", thisProperty) |
| 121 |
+ |
PropertyMap(i)%is_LJ = thisProperty |
| 122 |
+ |
|
| 123 |
+ |
call getElementProperty(atypes, i, "is_Charge", thisProperty) |
| 124 |
+ |
PropertyMap(i)%is_Charge = thisProperty |
| 125 |
+ |
|
| 126 |
+ |
if (thisProperty) then |
| 127 |
+ |
call getElementProperty(atypes, i, "charge", thisDPproperty) |
| 128 |
+ |
PropertyMap(i)%charge = thisDPproperty |
| 129 |
+ |
endif |
| 130 |
+ |
|
| 131 |
+ |
call getElementProperty(atypes, i, "is_DP", thisProperty) |
| 132 |
+ |
PropertyMap(i)%is_DP = thisProperty |
| 133 |
+ |
|
| 134 |
+ |
if (thisProperty) then |
| 135 |
+ |
call getElementProperty(atypes, i, "dipole_moment", thisDPproperty) |
| 136 |
+ |
PropertyMap(i)%dipole_moment = thisDPproperty |
| 137 |
+ |
endif |
| 138 |
+ |
|
| 139 |
+ |
call getElementProperty(atypes, i, "is_Sticky", thisProperty) |
| 140 |
+ |
PropertyMap(i)%is_Sticky = thisProperty |
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+ |
call getElementProperty(atypes, i, "is_GB", thisProperty) |
| 142 |
+ |
PropertyMap(i)%is_GB = thisProperty |
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+ |
call getElementProperty(atypes, i, "is_EAM", thisProperty) |
| 144 |
+ |
PropertyMap(i)%is_EAM = thisProperty |
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+ |
end do |
| 146 |
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|
| 147 |
+ |
havePropertyMap = .true. |
| 148 |
+ |
|
| 149 |
+ |
end subroutine createPropertyMap |
| 150 |
+ |
|
| 151 |
+ |
subroutine setSimVariables() |
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SIM_uses_LJ = SimUsesLJ() |
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+ |
SIM_uses_sticky = SimUsesSticky() |
| 154 |
+ |
SIM_uses_charges = SimUsesCharges() |
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+ |
SIM_uses_dipoles = SimUsesDipoles() |
| 156 |
+ |
SIM_uses_RF = SimUsesRF() |
| 157 |
+ |
SIM_uses_GB = SimUsesGB() |
| 158 |
+ |
SIM_uses_EAM = SimUsesEAM() |
| 159 |
+ |
SIM_requires_postpair_calc = SimRequiresPostpairCalc() |
| 160 |
+ |
SIM_requires_prepair_calc = SimRequiresPrepairCalc() |
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+ |
SIM_uses_directional_atoms = SimUsesDirectionalAtoms() |
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+ |
SIM_uses_PBC = SimUsesPBC() |
| 163 |
+ |
|
| 164 |
+ |
haveSIMvariables = .true. |
| 165 |
+ |
|
| 166 |
+ |
return |
| 167 |
+ |
end subroutine setSimVariables |
| 168 |
+ |
|
| 169 |
+ |
subroutine doReadyCheck(error) |
| 170 |
+ |
integer, intent(out) :: error |
| 171 |
+ |
|
| 172 |
+ |
integer :: myStatus |
| 173 |
+ |
|
| 174 |
+ |
error = 0 |
| 175 |
+ |
|
| 176 |
+ |
if (.not. havePropertyMap) then |
| 177 |
+ |
|
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+ |
myStatus = 0 |
| 179 |
+ |
|
| 180 |
+ |
call createPropertyMap(myStatus) |
| 181 |
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|
| 182 |
+ |
if (myStatus .ne. 0) then |
| 183 |
+ |
write(default_error, *) 'createPropertyMap failed in do_Forces!' |
| 184 |
+ |
error = -1 |
| 185 |
+ |
return |
| 186 |
+ |
endif |
| 187 |
+ |
endif |
| 188 |
+ |
|
| 189 |
+ |
if (.not. haveSIMvariables) then |
| 190 |
+ |
call setSimVariables() |
| 191 |
+ |
endif |
| 192 |
+ |
|
| 193 |
+ |
if (.not. haveRlist) then |
| 194 |
+ |
write(default_error, *) 'rList has not been set in do_Forces!' |
| 195 |
+ |
error = -1 |
| 196 |
+ |
return |
| 197 |
+ |
endif |
| 198 |
+ |
|
| 199 |
+ |
if (SIM_uses_LJ .and. FF_uses_LJ) then |
| 200 |
+ |
if (.not. havePolicies) then |
| 201 |
+ |
write(default_error, *) 'LJ mixing Policies have not been set in do_Forces!' |
| 202 |
+ |
error = -1 |
| 203 |
+ |
return |
| 204 |
+ |
endif |
| 205 |
+ |
endif |
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+ |
|
| 207 |
+ |
if (.not. haveNeighborList) then |
| 208 |
+ |
write(default_error, *) 'neighbor list has not been initialized in do_Forces!' |
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+ |
error = -1 |
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+ |
return |
| 211 |
+ |
end if |
| 212 |
+ |
|
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+ |
if (.not. haveSaneForceField) then |
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+ |
write(default_error, *) 'Force Field is not sane in do_Forces!' |
| 215 |
+ |
error = -1 |
| 216 |
+ |
return |
| 217 |
+ |
end if |
| 218 |
+ |
|
| 219 |
+ |
#ifdef IS_MPI |
| 220 |
+ |
if (.not. isMPISimSet()) then |
| 221 |
+ |
write(default_error,*) "ERROR: mpiSimulation has not been initialized!" |
| 222 |
+ |
error = -1 |
| 223 |
+ |
return |
| 224 |
+ |
endif |
| 225 |
+ |
#endif |
| 226 |
+ |
return |
| 227 |
+ |
end subroutine doReadyCheck |
| 228 |
+ |
|
| 229 |
+ |
|
| 230 |
|
subroutine init_FF(LJMIXPOLICY, use_RF_c, thisStat) |
| 231 |
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|
| 232 |
|
integer, intent(in) :: LJMIXPOLICY |
| 251 |
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|
| 252 |
|
FF_uses_LJ = .false. |
| 253 |
|
FF_uses_sticky = .false. |
| 254 |
+ |
FF_uses_charges = .false. |
| 255 |
|
FF_uses_dipoles = .false. |
| 256 |
|
FF_uses_GB = .false. |
| 257 |
|
FF_uses_EAM = .false. |
| 258 |
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|
| 259 |
|
call getMatchingElementList(atypes, "is_LJ", .true., nMatches, MatchList) |
| 260 |
|
if (nMatches .gt. 0) FF_uses_LJ = .true. |
| 261 |
< |
|
| 261 |
> |
|
| 262 |
> |
call getMatchingElementList(atypes, "is_Charge", .true., nMatches, MatchList) |
| 263 |
> |
if (nMatches .gt. 0) FF_uses_charges = .true. |
| 264 |
> |
|
| 265 |
|
call getMatchingElementList(atypes, "is_DP", .true., nMatches, MatchList) |
| 266 |
|
if (nMatches .gt. 0) FF_uses_dipoles = .true. |
| 267 |
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|
| 275 |
|
call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList) |
| 276 |
|
if (nMatches .gt. 0) FF_uses_EAM = .true. |
| 277 |
|
|
| 278 |
+ |
!! Assume sanity (for the sake of argument) |
| 279 |
+ |
haveSaneForceField = .true. |
| 280 |
+ |
|
| 281 |
|
!! check to make sure the FF_uses_RF setting makes sense |
| 282 |
|
|
| 283 |
|
if (FF_uses_dipoles) then |
| 289 |
|
if (FF_uses_RF) then |
| 290 |
|
write(default_error,*) 'Using Reaction Field with no dipoles? Huh?' |
| 291 |
|
thisStat = -1 |
| 292 |
+ |
haveSaneForceField = .false. |
| 293 |
|
return |
| 294 |
|
endif |
| 295 |
|
endif |
| 304 |
|
case default |
| 305 |
|
write(default_error,*) 'unknown LJ Mixing Policy!' |
| 306 |
|
thisStat = -1 |
| 307 |
+ |
haveSaneForceField = .false. |
| 308 |
|
return |
| 309 |
|
end select |
| 310 |
|
if (my_status /= 0) then |
| 311 |
|
thisStat = -1 |
| 312 |
+ |
haveSaneForceField = .false. |
| 313 |
|
return |
| 314 |
|
end if |
| 315 |
+ |
havePolicies = .true. |
| 316 |
|
endif |
| 317 |
|
|
| 318 |
|
if (FF_uses_sticky) then |
| 319 |
|
call check_sticky_FF(my_status) |
| 320 |
|
if (my_status /= 0) then |
| 321 |
|
thisStat = -1 |
| 322 |
+ |
haveSaneForceField = .false. |
| 323 |
|
return |
| 324 |
|
end if |
| 325 |
|
endif |
| 326 |
< |
|
| 326 |
> |
|
| 327 |
> |
|
| 328 |
> |
if (FF_uses_EAM) then |
| 329 |
> |
call init_EAM_FF(my_status) |
| 330 |
> |
if (my_status /= 0) then |
| 331 |
> |
write(default_error, *) "init_EAM_FF returned a bad status" |
| 332 |
> |
thisStat = -1 |
| 333 |
> |
haveSaneForceField = .false. |
| 334 |
> |
return |
| 335 |
> |
end if |
| 336 |
> |
endif |
| 337 |
> |
|
| 338 |
|
if (FF_uses_GB) then |
| 339 |
|
call check_gb_pair_FF(my_status) |
| 340 |
|
if (my_status .ne. 0) then |
| 341 |
|
thisStat = -1 |
| 342 |
+ |
haveSaneForceField = .false. |
| 343 |
|
return |
| 344 |
|
endif |
| 345 |
|
endif |
| 346 |
|
|
| 347 |
|
if (FF_uses_GB .and. FF_uses_LJ) then |
| 348 |
|
endif |
| 349 |
< |
if (.not. do_forces_initialized) then |
| 349 |
> |
if (.not. haveNeighborList) then |
| 350 |
|
!! Create neighbor lists |
| 351 |
< |
call expandNeighborList(getNlocal(), my_status) |
| 351 |
> |
call expandNeighborList(nLocal, my_status) |
| 352 |
|
if (my_Status /= 0) then |
| 353 |
|
write(default_error,*) "SimSetup: ExpandNeighborList returned error." |
| 354 |
|
thisStat = -1 |
| 355 |
|
return |
| 356 |
|
endif |
| 357 |
+ |
haveNeighborList = .true. |
| 358 |
|
endif |
| 359 |
< |
|
| 165 |
< |
havePolicies = .true. |
| 166 |
< |
if( haveRlist ) do_forces_initialized = .true. |
| 167 |
< |
|
| 359 |
> |
|
| 360 |
|
end subroutine init_FF |
| 361 |
|
|
| 362 |
|
|
| 365 |
|
subroutine do_force_loop(q, A, u_l, f, t, tau, pot, do_pot_c, do_stress_c, & |
| 366 |
|
error) |
| 367 |
|
!! Position array provided by C, dimensioned by getNlocal |
| 368 |
< |
real ( kind = dp ), dimension(3,getNlocal()) :: q |
| 368 |
> |
real ( kind = dp ), dimension(3,nLocal) :: q |
| 369 |
|
!! Rotation Matrix for each long range particle in simulation. |
| 370 |
< |
real( kind = dp), dimension(9,getNlocal()) :: A |
| 370 |
> |
real( kind = dp), dimension(9,nLocal) :: A |
| 371 |
|
!! Unit vectors for dipoles (lab frame) |
| 372 |
< |
real( kind = dp ), dimension(3,getNlocal()) :: u_l |
| 372 |
> |
real( kind = dp ), dimension(3,nLocal) :: u_l |
| 373 |
|
!! Force array provided by C, dimensioned by getNlocal |
| 374 |
< |
real ( kind = dp ), dimension(3,getNlocal()) :: f |
| 374 |
> |
real ( kind = dp ), dimension(3,nLocal) :: f |
| 375 |
|
!! Torsion array provided by C, dimensioned by getNlocal |
| 376 |
< |
real( kind = dp ), dimension(3,getNlocal()) :: t |
| 376 |
> |
real( kind = dp ), dimension(3,nLocal) :: t |
| 377 |
> |
|
| 378 |
|
!! Stress Tensor |
| 379 |
|
real( kind = dp), dimension(9) :: tau |
| 380 |
|
real ( kind = dp ) :: pot |
| 385 |
|
real( kind = DP ) :: pot_local |
| 386 |
|
integer :: nrow |
| 387 |
|
integer :: ncol |
| 388 |
+ |
integer :: nprocs |
| 389 |
|
#endif |
| 196 |
– |
integer :: nlocal |
| 390 |
|
integer :: natoms |
| 391 |
|
logical :: update_nlist |
| 392 |
|
integer :: i, j, jbeg, jend, jnab |
| 394 |
|
real( kind = DP ) :: rijsq |
| 395 |
|
real(kind=dp),dimension(3) :: d |
| 396 |
|
real(kind=dp) :: rfpot, mu_i, virial |
| 397 |
< |
integer :: me_i |
| 397 |
> |
integer :: me_i, me_j |
| 398 |
|
logical :: is_dp_i |
| 399 |
|
integer :: neighborListSize |
| 400 |
|
integer :: listerror, error |
| 401 |
|
integer :: localError |
| 402 |
+ |
integer :: propPack_i, propPack_j |
| 403 |
|
|
| 404 |
< |
real(kind=dp) :: listSkin = 1.0 |
| 211 |
< |
|
| 404 |
> |
real(kind=dp) :: listSkin = 1.0 |
| 405 |
|
|
| 406 |
|
!! initialize local variables |
| 407 |
|
|
| 408 |
|
#ifdef IS_MPI |
| 409 |
|
pot_local = 0.0_dp |
| 217 |
– |
nlocal = getNlocal() |
| 410 |
|
nrow = getNrow(plan_row) |
| 411 |
|
ncol = getNcol(plan_col) |
| 412 |
|
#else |
| 221 |
– |
nlocal = getNlocal() |
| 413 |
|
natoms = nlocal |
| 414 |
|
#endif |
| 415 |
< |
|
| 416 |
< |
call check_initialization(localError) |
| 415 |
> |
|
| 416 |
> |
call doReadyCheck(localError) |
| 417 |
|
if ( localError .ne. 0 ) then |
| 418 |
+ |
call handleError("do_force_loop", "Not Initialized") |
| 419 |
|
error = -1 |
| 420 |
|
return |
| 421 |
|
end if |
| 431 |
|
call gather(q,q_Row,plan_row3d) |
| 432 |
|
call gather(q,q_Col,plan_col3d) |
| 433 |
|
|
| 434 |
< |
if (FF_UsesDirectionalAtoms() .and. SimUsesDirectionalAtoms()) then |
| 434 |
> |
if (FF_UsesDirectionalAtoms() .and. SIM_uses_directional_atoms) then |
| 435 |
|
call gather(u_l,u_l_Row,plan_row3d) |
| 436 |
|
call gather(u_l,u_l_Col,plan_col3d) |
| 437 |
|
|
| 440 |
|
endif |
| 441 |
|
|
| 442 |
|
#endif |
| 443 |
< |
|
| 444 |
< |
if (FF_RequiresPrepairCalc() .and. SimRequiresPrepairCalc()) then |
| 443 |
> |
|
| 444 |
> |
!! Begin force loop timing: |
| 445 |
> |
#ifdef PROFILE |
| 446 |
> |
call cpu_time(forceTimeInitial) |
| 447 |
> |
nloops = nloops + 1 |
| 448 |
> |
#endif |
| 449 |
> |
|
| 450 |
> |
if (FF_RequiresPrepairCalc() .and. SIM_requires_prepair_calc) then |
| 451 |
|
!! See if we need to update neighbor lists |
| 452 |
|
call checkNeighborList(nlocal, q, listSkin, update_nlist) |
| 453 |
|
!! if_mpi_gather_stuff_for_prepair |
| 454 |
|
!! do_prepair_loop_if_needed |
| 455 |
|
!! if_mpi_scatter_stuff_from_prepair |
| 456 |
|
!! if_mpi_gather_stuff_from_prepair_to_main_loop |
| 457 |
< |
|
| 457 |
> |
|
| 458 |
|
!--------------------PREFORCE LOOP----------->>>>>>>>>>>>>>>>>>>>>>>>>>> |
| 459 |
|
#ifdef IS_MPI |
| 460 |
|
|
| 530 |
|
neighborListSize = size(list) |
| 531 |
|
|
| 532 |
|
nlist = 0 |
| 533 |
< |
|
| 533 |
> |
|
| 534 |
|
do i = 1, natoms-1 |
| 535 |
|
point(i) = nlist + 1 |
| 536 |
|
|
| 542 |
|
|
| 543 |
|
|
| 544 |
|
if (rijsq < rlistsq) then |
| 545 |
< |
|
| 545 |
> |
|
| 546 |
> |
|
| 547 |
|
nlist = nlist + 1 |
| 548 |
|
|
| 549 |
|
if (nlist > neighborListSize) then |
| 568 |
|
point(natoms) = nlist + 1 |
| 569 |
|
|
| 570 |
|
else !! (update) |
| 571 |
< |
|
| 571 |
> |
|
| 572 |
|
! use the list to find the neighbors |
| 573 |
|
do i = 1, natoms-1 |
| 574 |
|
JBEG = POINT(i) |
| 589 |
|
endif |
| 590 |
|
#endif |
| 591 |
|
!! Do rest of preforce calculations |
| 592 |
< |
call do_preforce(nlocal,pot) |
| 592 |
> |
!! do necessary preforce calculations |
| 593 |
> |
call do_preforce(nlocal,pot) |
| 594 |
> |
! we have already updated the neighbor list set it to false... |
| 595 |
> |
update_nlist = .false. |
| 596 |
|
else |
| 597 |
|
!! See if we need to update neighbor lists for non pre-pair |
| 598 |
|
call checkNeighborList(nlocal, q, listSkin, update_nlist) |
| 611 |
|
#ifdef IS_MPI |
| 612 |
|
|
| 613 |
|
if (update_nlist) then |
| 412 |
– |
|
| 614 |
|
!! save current configuration, construct neighbor list, |
| 615 |
|
!! and calculate forces |
| 616 |
|
call saveNeighborList(nlocal, q) |
| 619 |
|
nlist = 0 |
| 620 |
|
|
| 621 |
|
do i = 1, nrow |
| 622 |
+ |
|
| 623 |
|
point(i) = nlist + 1 |
| 624 |
|
|
| 625 |
|
inner: do j = 1, ncol |
| 677 |
|
#else |
| 678 |
|
|
| 679 |
|
if (update_nlist) then |
| 680 |
< |
|
| 680 |
> |
|
| 681 |
|
! save current configuration, contruct neighbor list, |
| 682 |
|
! and calculate forces |
| 683 |
|
call saveNeighborList(natoms, q) |
| 745 |
|
#endif |
| 746 |
|
|
| 747 |
|
! phew, done with main loop. |
| 748 |
< |
|
| 748 |
> |
|
| 749 |
> |
!! Do timing |
| 750 |
> |
#ifdef PROFILE |
| 751 |
> |
call cpu_time(forceTimeFinal) |
| 752 |
> |
forceTime = forceTime + forceTimeFinal - forceTimeInitial |
| 753 |
> |
#endif |
| 754 |
> |
|
| 755 |
> |
|
| 756 |
|
#ifdef IS_MPI |
| 757 |
|
!!distribute forces |
| 758 |
|
|
| 768 |
|
f(1:3,i) = f(1:3,i) + f_temp(1:3,i) |
| 769 |
|
end do |
| 770 |
|
|
| 771 |
< |
if (FF_UsesDirectionalAtoms() .and. SimUsesDirectionalAtoms()) then |
| 771 |
> |
if (FF_UsesDirectionalAtoms() .and. SIM_uses_directional_atoms) then |
| 772 |
|
t_temp = 0.0_dp |
| 773 |
|
call scatter(t_Row,t_temp,plan_row3d) |
| 774 |
|
do i = 1,nlocal |
| 802 |
|
endif |
| 803 |
|
#endif |
| 804 |
|
|
| 805 |
< |
if (FF_RequiresPostpairCalc() .and. SimRequiresPostpairCalc()) then |
| 805 |
> |
if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then |
| 806 |
|
|
| 807 |
< |
if (FF_uses_RF .and. SimUsesRF()) then |
| 808 |
< |
|
| 807 |
> |
if (FF_uses_RF .and. SIM_uses_RF) then |
| 808 |
> |
|
| 809 |
|
#ifdef IS_MPI |
| 810 |
|
call scatter(rf_Row,rf,plan_row3d) |
| 811 |
|
call scatter(rf_Col,rf_Temp,plan_col3d) |
| 814 |
|
end do |
| 815 |
|
#endif |
| 816 |
|
|
| 817 |
< |
do i = 1, getNlocal() |
| 817 |
> |
do i = 1, nLocal |
| 818 |
|
|
| 819 |
|
rfpot = 0.0_DP |
| 820 |
|
#ifdef IS_MPI |
| 822 |
|
#else |
| 823 |
|
me_i = atid(i) |
| 824 |
|
#endif |
| 825 |
< |
call getElementProperty(atypes, me_i, "is_DP", is_DP_i) |
| 826 |
< |
if ( is_DP_i ) then |
| 827 |
< |
call getElementProperty(atypes, me_i, "dipole_moment", mu_i) |
| 825 |
> |
|
| 826 |
> |
if (PropertyMap(me_i)%is_DP) then |
| 827 |
> |
|
| 828 |
> |
mu_i = PropertyMap(me_i)%dipole_moment |
| 829 |
> |
|
| 830 |
|
!! The reaction field needs to include a self contribution |
| 831 |
|
!! to the field: |
| 832 |
< |
call accumulate_self_rf(i, mu_i, u_l) |
| 832 |
> |
call accumulate_self_rf(i, mu_i, u_l) |
| 833 |
|
!! Get the reaction field contribution to the |
| 834 |
|
!! potential and torques: |
| 835 |
|
call reaction_field_final(i, mu_i, u_l, rfpot, t, do_pot) |
| 866 |
|
tau = tau_Temp |
| 867 |
|
virial = virial_Temp |
| 868 |
|
endif |
| 869 |
< |
|
| 869 |
> |
|
| 870 |
|
#endif |
| 871 |
|
|
| 872 |
+ |
|
| 873 |
+ |
|
| 874 |
|
end subroutine do_force_loop |
| 875 |
|
|
| 876 |
|
subroutine do_pair(i, j, rijsq, d, do_pot, do_stress, u_l, A, f, t, pot) |
| 877 |
|
|
| 878 |
|
real( kind = dp ) :: pot |
| 879 |
< |
real( kind = dp ), dimension(3,getNlocal()) :: u_l |
| 880 |
< |
real (kind=dp), dimension(9,getNlocal()) :: A |
| 881 |
< |
real (kind=dp), dimension(3,getNlocal()) :: f |
| 882 |
< |
real (kind=dp), dimension(3,getNlocal()) :: t |
| 879 |
> |
real( kind = dp ), dimension(3,nLocal) :: u_l |
| 880 |
> |
real (kind=dp), dimension(9,nLocal) :: A |
| 881 |
> |
real (kind=dp), dimension(3,nLocal) :: f |
| 882 |
> |
real (kind=dp), dimension(3,nLocal) :: t |
| 883 |
|
|
| 884 |
|
logical, intent(inout) :: do_pot, do_stress |
| 885 |
|
integer, intent(in) :: i, j |
| 886 |
|
real ( kind = dp ), intent(inout) :: rijsq |
| 887 |
|
real ( kind = dp ) :: r |
| 888 |
|
real ( kind = dp ), intent(inout) :: d(3) |
| 676 |
– |
logical :: is_LJ_i, is_LJ_j |
| 677 |
– |
logical :: is_DP_i, is_DP_j |
| 678 |
– |
logical :: is_GB_i, is_GB_j |
| 679 |
– |
logical :: is_EAM_i,is_EAM_j |
| 680 |
– |
logical :: is_Sticky_i, is_Sticky_j |
| 889 |
|
integer :: me_i, me_j |
| 890 |
|
|
| 891 |
|
r = sqrt(rijsq) |
| 894 |
|
if (tagRow(i) .eq. tagColumn(j)) then |
| 895 |
|
write(0,*) 'do_pair is doing', i , j, tagRow(i), tagColumn(j) |
| 896 |
|
endif |
| 689 |
– |
|
| 897 |
|
me_i = atid_row(i) |
| 898 |
|
me_j = atid_col(j) |
| 692 |
– |
|
| 899 |
|
#else |
| 694 |
– |
|
| 900 |
|
me_i = atid(i) |
| 901 |
|
me_j = atid(j) |
| 697 |
– |
|
| 902 |
|
#endif |
| 903 |
< |
|
| 904 |
< |
if (FF_uses_LJ .and. SimUsesLJ()) then |
| 905 |
< |
call getElementProperty(atypes, me_i, "is_LJ", is_LJ_i) |
| 906 |
< |
call getElementProperty(atypes, me_j, "is_LJ", is_LJ_j) |
| 907 |
< |
|
| 908 |
< |
if ( is_LJ_i .and. is_LJ_j ) & |
| 909 |
< |
call do_lj_pair(i, j, d, r, rijsq, pot, f, do_pot, do_stress) |
| 903 |
> |
|
| 904 |
> |
if (FF_uses_LJ .and. SIM_uses_LJ) then |
| 905 |
> |
|
| 906 |
> |
if ( PropertyMap(me_i)%is_LJ .and. PropertyMap(me_j)%is_LJ ) then |
| 907 |
> |
call do_lj_pair(i, j, d, r, rijsq, pot, f, do_pot, do_stress) |
| 908 |
> |
endif |
| 909 |
> |
|
| 910 |
|
endif |
| 911 |
< |
|
| 912 |
< |
if (FF_uses_dipoles .and. SimUsesDipoles()) then |
| 709 |
< |
call getElementProperty(atypes, me_i, "is_DP", is_DP_i) |
| 710 |
< |
call getElementProperty(atypes, me_j, "is_DP", is_DP_j) |
| 911 |
> |
|
| 912 |
> |
if (FF_uses_charges .and. SIM_uses_charges) then |
| 913 |
|
|
| 914 |
< |
if ( is_DP_i .and. is_DP_j ) then |
| 915 |
< |
|
| 914 |
> |
if (PropertyMap(me_i)%is_Charge .and. PropertyMap(me_j)%is_Charge) then |
| 915 |
> |
call do_charge_pair(i, j, d, r, rijsq, pot, f, do_pot, do_stress) |
| 916 |
> |
endif |
| 917 |
> |
|
| 918 |
> |
endif |
| 919 |
> |
|
| 920 |
> |
if (FF_uses_dipoles .and. SIM_uses_dipoles) then |
| 921 |
> |
|
| 922 |
> |
if ( PropertyMap(me_i)%is_DP .and. PropertyMap(me_j)%is_DP) then |
| 923 |
|
call do_dipole_pair(i, j, d, r, rijsq, pot, u_l, f, t, & |
| 924 |
|
do_pot, do_stress) |
| 925 |
< |
if (FF_uses_RF .and. SimUsesRF()) then |
| 925 |
> |
if (FF_uses_RF .and. SIM_uses_RF) then |
| 926 |
|
call accumulate_rf(i, j, r, u_l) |
| 927 |
|
call rf_correct_forces(i, j, d, r, u_l, f, do_stress) |
| 928 |
< |
endif |
| 720 |
< |
|
| 928 |
> |
endif |
| 929 |
|
endif |
| 722 |
– |
endif |
| 930 |
|
|
| 931 |
< |
if (FF_uses_Sticky .and. SimUsesSticky()) then |
| 931 |
> |
endif |
| 932 |
|
|
| 933 |
< |
call getElementProperty(atypes, me_i, "is_Sticky", is_Sticky_i) |
| 727 |
< |
call getElementProperty(atypes, me_j, "is_Sticky", is_Sticky_j) |
| 933 |
> |
if (FF_uses_Sticky .and. SIM_uses_sticky) then |
| 934 |
|
|
| 935 |
< |
if ( is_Sticky_i .and. is_Sticky_j ) then |
| 935 |
> |
if ( PropertyMap(me_i)%is_Sticky .and. PropertyMap(me_j)%is_Sticky) then |
| 936 |
|
call do_sticky_pair(i, j, d, r, rijsq, A, pot, f, t, & |
| 937 |
|
do_pot, do_stress) |
| 938 |
|
endif |
| 939 |
+ |
|
| 940 |
|
endif |
| 941 |
|
|
| 942 |
|
|
| 943 |
< |
if (FF_uses_GB .and. SimUsesGB()) then |
| 737 |
< |
|
| 738 |
< |
call getElementProperty(atypes, me_i, "is_GB", is_GB_i) |
| 739 |
< |
call getElementProperty(atypes, me_j, "is_GB", is_GB_j) |
| 943 |
> |
if (FF_uses_GB .and. SIM_uses_GB) then |
| 944 |
|
|
| 945 |
< |
if ( is_GB_i .and. is_GB_j ) then |
| 945 |
> |
if ( PropertyMap(me_i)%is_GB .and. PropertyMap(me_j)%is_GB) then |
| 946 |
|
call do_gb_pair(i, j, d, r, rijsq, u_l, pot, f, t, & |
| 947 |
|
do_pot, do_stress) |
| 948 |
|
endif |
| 949 |
+ |
|
| 950 |
|
endif |
| 951 |
< |
|
| 951 |
> |
|
| 952 |
> |
if (FF_uses_EAM .and. SIM_uses_EAM) then |
| 953 |
> |
|
| 954 |
> |
if ( PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) then |
| 955 |
> |
call do_eam_pair(i, j, d, r, rijsq, pot, f, do_pot, do_stress) |
| 956 |
> |
endif |
| 957 |
> |
|
| 958 |
> |
endif |
| 959 |
|
|
| 748 |
– |
|
| 749 |
– |
if (FF_uses_EAM .and. SimUsesEAM()) then |
| 750 |
– |
call getElementProperty(atypes, me_i, "is_EAM", is_EAM_i) |
| 751 |
– |
call getElementProperty(atypes, me_j, "is_EAM", is_EAM_j) |
| 752 |
– |
|
| 753 |
– |
if ( is_EAM_i .and. is_EAM_j ) & |
| 754 |
– |
call do_eam_pair(i, j, d, r, rijsq, pot, f, do_pot, do_stress) |
| 755 |
– |
endif |
| 756 |
– |
|
| 757 |
– |
|
| 758 |
– |
|
| 759 |
– |
|
| 960 |
|
end subroutine do_pair |
| 961 |
|
|
| 962 |
|
|
| 963 |
|
|
| 964 |
|
subroutine do_prepair(i, j, rijsq, d, do_pot, do_stress, u_l, A, f, t, pot) |
| 965 |
|
real( kind = dp ) :: pot |
| 966 |
< |
real( kind = dp ), dimension(3,getNlocal()) :: u_l |
| 967 |
< |
real (kind=dp), dimension(9,getNlocal()) :: A |
| 968 |
< |
real (kind=dp), dimension(3,getNlocal()) :: f |
| 969 |
< |
real (kind=dp), dimension(3,getNlocal()) :: t |
| 966 |
> |
real( kind = dp ), dimension(3,nLocal) :: u_l |
| 967 |
> |
real (kind=dp), dimension(9,nLocal) :: A |
| 968 |
> |
real (kind=dp), dimension(3,nLocal) :: f |
| 969 |
> |
real (kind=dp), dimension(3,nLocal) :: t |
| 970 |
|
|
| 971 |
|
logical, intent(inout) :: do_pot, do_stress |
| 972 |
|
integer, intent(in) :: i, j |
| 980 |
|
|
| 981 |
|
r = sqrt(rijsq) |
| 982 |
|
|
| 983 |
+ |
|
| 984 |
|
#ifdef IS_MPI |
| 985 |
|
if (tagRow(i) .eq. tagColumn(j)) then |
| 986 |
|
write(0,*) 'do_pair is doing', i , j, tagRow(i), tagColumn(j) |
| 995 |
|
me_j = atid(j) |
| 996 |
|
|
| 997 |
|
#endif |
| 998 |
< |
|
| 999 |
< |
if (FF_uses_EAM .and. SimUsesEAM()) then |
| 1000 |
< |
call getElementProperty(atypes, me_i, "is_EAM", is_EAM_i) |
| 1001 |
< |
call getElementProperty(atypes, me_j, "is_EAM", is_EAM_j) |
| 801 |
< |
|
| 802 |
< |
if ( is_EAM_i .and. is_EAM_j ) & |
| 998 |
> |
|
| 999 |
> |
if (FF_uses_EAM .and. SIM_uses_EAM) then |
| 1000 |
> |
|
| 1001 |
> |
if (PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) & |
| 1002 |
|
call calc_EAM_prepair_rho(i, j, d, r, rijsq ) |
| 1003 |
+ |
|
| 1004 |
|
endif |
| 1005 |
< |
end subroutine do_prepair |
| 1005 |
> |
|
| 1006 |
> |
end subroutine do_prepair |
| 1007 |
|
|
| 1008 |
|
|
| 1009 |
|
|
| 1012 |
|
integer :: nlocal |
| 1013 |
|
real( kind = dp ) :: pot |
| 1014 |
|
|
| 1015 |
< |
if (FF_uses_EAM .and. SimUsesEAM()) then |
| 1016 |
< |
call calc_EAM_preforce_Frho(nlocal,pot) |
| 1017 |
< |
endif |
| 1015 |
> |
if (FF_uses_EAM .and. SIM_uses_EAM) then |
| 1016 |
> |
call calc_EAM_preforce_Frho(nlocal,pot) |
| 1017 |
> |
endif |
| 1018 |
|
|
| 1019 |
|
|
| 1020 |
|
end subroutine do_preforce |
| 1031 |
|
d(1:3) = q_j(1:3) - q_i(1:3) |
| 1032 |
|
|
| 1033 |
|
! Wrap back into periodic box if necessary |
| 1034 |
< |
if ( SimUsesPBC() ) then |
| 1034 |
> |
if ( SIM_uses_PBC ) then |
| 1035 |
|
|
| 1036 |
|
if( .not.boxIsOrthorhombic ) then |
| 1037 |
|
! calc the scaled coordinates. |
| 1071 |
|
|
| 1072 |
|
end subroutine get_interatomic_vector |
| 1073 |
|
|
| 873 |
– |
subroutine check_initialization(error) |
| 874 |
– |
integer, intent(out) :: error |
| 875 |
– |
|
| 876 |
– |
error = 0 |
| 877 |
– |
! Make sure we are properly initialized. |
| 878 |
– |
if (.not. do_forces_initialized) then |
| 879 |
– |
error = -1 |
| 880 |
– |
return |
| 881 |
– |
endif |
| 882 |
– |
|
| 883 |
– |
#ifdef IS_MPI |
| 884 |
– |
if (.not. isMPISimSet()) then |
| 885 |
– |
write(default_error,*) "ERROR: mpiSimulation has not been initialized!" |
| 886 |
– |
error = -1 |
| 887 |
– |
return |
| 888 |
– |
endif |
| 889 |
– |
#endif |
| 890 |
– |
|
| 891 |
– |
return |
| 892 |
– |
end subroutine check_initialization |
| 893 |
– |
|
| 894 |
– |
|
| 1074 |
|
subroutine zero_work_arrays() |
| 1075 |
|
|
| 1076 |
|
#ifdef IS_MPI |
| 1102 |
|
|
| 1103 |
|
#endif |
| 1104 |
|
|
| 1105 |
+ |
|
| 1106 |
+ |
if (FF_uses_EAM .and. SIM_uses_EAM) then |
| 1107 |
+ |
call clean_EAM() |
| 1108 |
+ |
endif |
| 1109 |
+ |
|
| 1110 |
+ |
|
| 1111 |
+ |
|
| 1112 |
+ |
|
| 1113 |
+ |
|
| 1114 |
|
rf = 0.0_dp |
| 1115 |
|
tau_Temp = 0.0_dp |
| 1116 |
|
virial_Temp = 0.0_dp |
| 1223 |
|
doesit = FF_uses_RF |
| 1224 |
|
end function FF_RequiresPostpairCalc |
| 1225 |
|
|
| 1226 |
+ |
#ifdef PROFILE |
| 1227 |
+ |
function getforcetime() result(totalforcetime) |
| 1228 |
+ |
real(kind=dp) :: totalforcetime |
| 1229 |
+ |
totalforcetime = forcetime |
| 1230 |
+ |
end function getforcetime |
| 1231 |
+ |
#endif |
| 1232 |
+ |
|
| 1233 |
+ |
!! This cleans componets of force arrays belonging only to fortran |
| 1234 |
+ |
|
| 1235 |
|
end module do_Forces |
