| 1 |
mmeineke |
377 |
!! do_Forces.F90 |
| 2 |
|
|
!! module do_Forces |
| 3 |
|
|
!! Calculates Long Range forces. |
| 4 |
|
|
|
| 5 |
|
|
!! @author Charles F. Vardeman II |
| 6 |
|
|
!! @author Matthew Meineke |
| 7 |
gezelter |
462 |
!! @version $Id: do_Forces.F90,v 1.10 2003-04-05 02:56:27 gezelter Exp $, $Date: 2003-04-05 02:56:27 $, $Name: not supported by cvs2svn $, $Revision: 1.10 $ |
| 8 |
mmeineke |
377 |
|
| 9 |
|
|
module do_Forces |
| 10 |
|
|
use force_globals |
| 11 |
|
|
use simulation |
| 12 |
|
|
use definitions |
| 13 |
|
|
use atype_module |
| 14 |
|
|
use neighborLists |
| 15 |
|
|
use lj |
| 16 |
|
|
use sticky_pair |
| 17 |
|
|
use dipole_dipole |
| 18 |
|
|
use reaction_field |
| 19 |
|
|
use gb_pair |
| 20 |
|
|
#ifdef IS_MPI |
| 21 |
|
|
use mpiSimulation |
| 22 |
|
|
#endif |
| 23 |
|
|
|
| 24 |
|
|
implicit none |
| 25 |
|
|
PRIVATE |
| 26 |
|
|
|
| 27 |
|
|
#define __FORTRAN90 |
| 28 |
|
|
#include "fForceField.h" |
| 29 |
|
|
|
| 30 |
|
|
logical, save :: do_forces_initialized = .false. |
| 31 |
|
|
logical, save :: FF_uses_LJ |
| 32 |
|
|
logical, save :: FF_uses_sticky |
| 33 |
|
|
logical, save :: FF_uses_dipoles |
| 34 |
|
|
logical, save :: FF_uses_RF |
| 35 |
|
|
logical, save :: FF_uses_GB |
| 36 |
|
|
logical, save :: FF_uses_EAM |
| 37 |
|
|
|
| 38 |
|
|
public :: init_FF |
| 39 |
|
|
public :: do_force_loop |
| 40 |
|
|
|
| 41 |
|
|
contains |
| 42 |
|
|
|
| 43 |
|
|
subroutine init_FF(LJMIXPOLICY, use_RF_c, thisStat) |
| 44 |
|
|
|
| 45 |
|
|
integer, intent(in) :: LJMIXPOLICY |
| 46 |
|
|
logical, intent(in) :: use_RF_c |
| 47 |
|
|
|
| 48 |
|
|
integer, intent(out) :: thisStat |
| 49 |
|
|
integer :: my_status, nMatches |
| 50 |
|
|
integer, pointer :: MatchList(:) => null() |
| 51 |
|
|
real(kind=dp) :: rcut, rrf, rt, dielect |
| 52 |
|
|
|
| 53 |
|
|
!! assume things are copacetic, unless they aren't |
| 54 |
|
|
thisStat = 0 |
| 55 |
|
|
|
| 56 |
|
|
!! Fortran's version of a cast: |
| 57 |
|
|
FF_uses_RF = use_RF_c |
| 58 |
|
|
|
| 59 |
|
|
!! init_FF is called *after* all of the atom types have been |
| 60 |
|
|
!! defined in atype_module using the new_atype subroutine. |
| 61 |
|
|
!! |
| 62 |
|
|
!! this will scan through the known atypes and figure out what |
| 63 |
|
|
!! interactions are used by the force field. |
| 64 |
|
|
|
| 65 |
|
|
FF_uses_LJ = .false. |
| 66 |
|
|
FF_uses_sticky = .false. |
| 67 |
|
|
FF_uses_dipoles = .false. |
| 68 |
|
|
FF_uses_GB = .false. |
| 69 |
|
|
FF_uses_EAM = .false. |
| 70 |
|
|
|
| 71 |
|
|
call getMatchingElementList(atypes, "is_LJ", .true., nMatches, MatchList) |
| 72 |
|
|
if (nMatches .gt. 0) FF_uses_LJ = .true. |
| 73 |
|
|
|
| 74 |
|
|
call getMatchingElementList(atypes, "is_DP", .true., nMatches, MatchList) |
| 75 |
|
|
if (nMatches .gt. 0) FF_uses_dipoles = .true. |
| 76 |
|
|
|
| 77 |
|
|
call getMatchingElementList(atypes, "is_Sticky", .true., nMatches, & |
| 78 |
|
|
MatchList) |
| 79 |
|
|
if (nMatches .gt. 0) FF_uses_Sticky = .true. |
| 80 |
|
|
|
| 81 |
|
|
call getMatchingElementList(atypes, "is_GB", .true., nMatches, MatchList) |
| 82 |
|
|
if (nMatches .gt. 0) FF_uses_GB = .true. |
| 83 |
|
|
|
| 84 |
|
|
call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList) |
| 85 |
|
|
if (nMatches .gt. 0) FF_uses_EAM = .true. |
| 86 |
|
|
|
| 87 |
|
|
!! check to make sure the FF_uses_RF setting makes sense |
| 88 |
|
|
|
| 89 |
|
|
if (FF_uses_dipoles) then |
| 90 |
|
|
rrf = getRrf() |
| 91 |
|
|
rt = getRt() |
| 92 |
|
|
call initialize_dipole(rrf, rt) |
| 93 |
|
|
if (FF_uses_RF) then |
| 94 |
|
|
dielect = getDielect() |
| 95 |
|
|
call initialize_rf(rrf, rt, dielect) |
| 96 |
|
|
endif |
| 97 |
|
|
else |
| 98 |
|
|
if (FF_uses_RF) then |
| 99 |
|
|
write(default_error,*) 'Using Reaction Field with no dipoles? Huh?' |
| 100 |
|
|
thisStat = -1 |
| 101 |
|
|
return |
| 102 |
|
|
endif |
| 103 |
|
|
endif |
| 104 |
|
|
|
| 105 |
|
|
if (FF_uses_LJ) then |
| 106 |
|
|
|
| 107 |
|
|
call getRcut(rcut) |
| 108 |
|
|
|
| 109 |
|
|
select case (LJMIXPOLICY) |
| 110 |
|
|
case (LB_MIXING_RULE) |
| 111 |
|
|
call init_lj_FF(LB_MIXING_RULE, rcut, my_status) |
| 112 |
|
|
case (EXPLICIT_MIXING_RULE) |
| 113 |
|
|
call init_lj_FF(EXPLICIT_MIXING_RULE, rcut, my_status) |
| 114 |
|
|
case default |
| 115 |
|
|
write(default_error,*) 'unknown LJ Mixing Policy!' |
| 116 |
|
|
thisStat = -1 |
| 117 |
|
|
return |
| 118 |
|
|
end select |
| 119 |
|
|
if (my_status /= 0) then |
| 120 |
|
|
thisStat = -1 |
| 121 |
|
|
return |
| 122 |
|
|
end if |
| 123 |
|
|
endif |
| 124 |
|
|
|
| 125 |
|
|
if (FF_uses_sticky) then |
| 126 |
|
|
call check_sticky_FF(my_status) |
| 127 |
|
|
if (my_status /= 0) then |
| 128 |
|
|
thisStat = -1 |
| 129 |
|
|
return |
| 130 |
|
|
end if |
| 131 |
|
|
endif |
| 132 |
|
|
|
| 133 |
|
|
if (FF_uses_GB) then |
| 134 |
|
|
call check_gb_pair_FF(my_status) |
| 135 |
|
|
if (my_status .ne. 0) then |
| 136 |
|
|
thisStat = -1 |
| 137 |
|
|
return |
| 138 |
|
|
endif |
| 139 |
|
|
endif |
| 140 |
|
|
|
| 141 |
|
|
if (FF_uses_GB .and. FF_uses_LJ) then |
| 142 |
|
|
endif |
| 143 |
|
|
|
| 144 |
|
|
|
| 145 |
|
|
do_forces_initialized = .true. |
| 146 |
|
|
|
| 147 |
|
|
end subroutine init_FF |
| 148 |
|
|
|
| 149 |
|
|
|
| 150 |
|
|
!! Does force loop over i,j pairs. Calls do_pair to calculates forces. |
| 151 |
|
|
!-------------------------------------------------------------> |
| 152 |
|
|
subroutine do_force_loop(q, A, u_l, f, t, tau, pot, do_pot_c, do_stress_c, & |
| 153 |
|
|
error) |
| 154 |
|
|
!! Position array provided by C, dimensioned by getNlocal |
| 155 |
|
|
real ( kind = dp ), dimension(3,getNlocal()) :: q |
| 156 |
|
|
!! Rotation Matrix for each long range particle in simulation. |
| 157 |
|
|
real( kind = dp), dimension(9,getNlocal()) :: A |
| 158 |
|
|
!! Unit vectors for dipoles (lab frame) |
| 159 |
|
|
real( kind = dp ), dimension(3,getNlocal()) :: u_l |
| 160 |
|
|
!! Force array provided by C, dimensioned by getNlocal |
| 161 |
|
|
real ( kind = dp ), dimension(3,getNlocal()) :: f |
| 162 |
|
|
!! Torsion array provided by C, dimensioned by getNlocal |
| 163 |
|
|
real( kind = dp ), dimension(3,getNlocal()) :: t |
| 164 |
|
|
!! Stress Tensor |
| 165 |
|
|
real( kind = dp), dimension(9) :: tau |
| 166 |
|
|
real ( kind = dp ) :: pot |
| 167 |
|
|
logical ( kind = 2) :: do_pot_c, do_stress_c |
| 168 |
|
|
logical :: do_pot |
| 169 |
|
|
logical :: do_stress |
| 170 |
chuckv |
439 |
#ifdef IS_MPI |
| 171 |
chuckv |
441 |
real( kind = DP ) :: pot_local |
| 172 |
mmeineke |
377 |
integer :: nrow |
| 173 |
|
|
integer :: ncol |
| 174 |
|
|
#endif |
| 175 |
|
|
integer :: nlocal |
| 176 |
|
|
integer :: natoms |
| 177 |
|
|
logical :: update_nlist |
| 178 |
|
|
integer :: i, j, jbeg, jend, jnab |
| 179 |
|
|
integer :: nlist |
| 180 |
|
|
real( kind = DP ) :: rijsq, rlistsq, rcutsq, rlist, rcut |
| 181 |
|
|
real(kind=dp),dimension(3) :: d |
| 182 |
|
|
real(kind=dp) :: rfpot, mu_i, virial |
| 183 |
|
|
integer :: me_i |
| 184 |
|
|
logical :: is_dp_i |
| 185 |
|
|
integer :: neighborListSize |
| 186 |
|
|
integer :: listerror, error |
| 187 |
|
|
integer :: localError |
| 188 |
|
|
|
| 189 |
|
|
!! initialize local variables |
| 190 |
|
|
|
| 191 |
|
|
#ifdef IS_MPI |
| 192 |
chuckv |
441 |
pot_local = 0.0_dp |
| 193 |
mmeineke |
377 |
nlocal = getNlocal() |
| 194 |
|
|
nrow = getNrow(plan_row) |
| 195 |
|
|
ncol = getNcol(plan_col) |
| 196 |
|
|
#else |
| 197 |
|
|
nlocal = getNlocal() |
| 198 |
|
|
natoms = nlocal |
| 199 |
|
|
#endif |
| 200 |
chuckv |
441 |
|
| 201 |
mmeineke |
377 |
call getRcut(rcut,rc2=rcutsq) |
| 202 |
|
|
call getRlist(rlist,rlistsq) |
| 203 |
|
|
|
| 204 |
|
|
call check_initialization(localError) |
| 205 |
|
|
if ( localError .ne. 0 ) then |
| 206 |
|
|
error = -1 |
| 207 |
|
|
return |
| 208 |
|
|
end if |
| 209 |
|
|
call zero_work_arrays() |
| 210 |
|
|
|
| 211 |
|
|
do_pot = do_pot_c |
| 212 |
|
|
do_stress = do_stress_c |
| 213 |
|
|
|
| 214 |
|
|
! Gather all information needed by all force loops: |
| 215 |
|
|
|
| 216 |
|
|
#ifdef IS_MPI |
| 217 |
|
|
|
| 218 |
|
|
call gather(q,q_Row,plan_row3d) |
| 219 |
|
|
call gather(q,q_Col,plan_col3d) |
| 220 |
|
|
|
| 221 |
|
|
if (FF_UsesDirectionalAtoms() .and. SimUsesDirectionalAtoms()) then |
| 222 |
|
|
call gather(u_l,u_l_Row,plan_row3d) |
| 223 |
|
|
call gather(u_l,u_l_Col,plan_col3d) |
| 224 |
|
|
|
| 225 |
|
|
call gather(A,A_Row,plan_row_rotation) |
| 226 |
|
|
call gather(A,A_Col,plan_col_rotation) |
| 227 |
|
|
endif |
| 228 |
|
|
|
| 229 |
|
|
#endif |
| 230 |
|
|
|
| 231 |
|
|
if (FF_RequiresPrepairCalc() .and. SimRequiresPrepairCalc()) then |
| 232 |
|
|
!! See if we need to update neighbor lists |
| 233 |
|
|
call checkNeighborList(nlocal, q, rcut, rlist, update_nlist) |
| 234 |
|
|
!! if_mpi_gather_stuff_for_prepair |
| 235 |
|
|
!! do_prepair_loop_if_needed |
| 236 |
|
|
!! if_mpi_scatter_stuff_from_prepair |
| 237 |
|
|
!! if_mpi_gather_stuff_from_prepair_to_main_loop |
| 238 |
|
|
else |
| 239 |
|
|
!! See if we need to update neighbor lists |
| 240 |
|
|
call checkNeighborList(nlocal, q, rcut, rlist, update_nlist) |
| 241 |
|
|
endif |
| 242 |
|
|
|
| 243 |
|
|
#ifdef IS_MPI |
| 244 |
|
|
|
| 245 |
|
|
if (update_nlist) then |
| 246 |
|
|
|
| 247 |
|
|
!! save current configuration, construct neighbor list, |
| 248 |
|
|
!! and calculate forces |
| 249 |
mmeineke |
459 |
call saveNeighborList(nlocal, q) |
| 250 |
mmeineke |
377 |
|
| 251 |
|
|
neighborListSize = size(list) |
| 252 |
|
|
nlist = 0 |
| 253 |
|
|
|
| 254 |
|
|
do i = 1, nrow |
| 255 |
|
|
point(i) = nlist + 1 |
| 256 |
|
|
|
| 257 |
|
|
inner: do j = 1, ncol |
| 258 |
|
|
|
| 259 |
|
|
if (skipThisPair(i,j)) cycle inner |
| 260 |
|
|
|
| 261 |
|
|
call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq) |
| 262 |
|
|
|
| 263 |
|
|
if (rijsq < rlistsq) then |
| 264 |
|
|
|
| 265 |
|
|
nlist = nlist + 1 |
| 266 |
|
|
|
| 267 |
|
|
if (nlist > neighborListSize) then |
| 268 |
|
|
call expandNeighborList(nlocal, listerror) |
| 269 |
|
|
if (listerror /= 0) then |
| 270 |
|
|
error = -1 |
| 271 |
|
|
write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
| 272 |
|
|
return |
| 273 |
|
|
end if |
| 274 |
|
|
neighborListSize = size(list) |
| 275 |
|
|
endif |
| 276 |
|
|
|
| 277 |
|
|
list(nlist) = j |
| 278 |
|
|
|
| 279 |
|
|
if (rijsq < rcutsq) then |
| 280 |
|
|
call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
| 281 |
chuckv |
441 |
u_l, A, f, t, pot_local) |
| 282 |
mmeineke |
377 |
endif |
| 283 |
|
|
endif |
| 284 |
|
|
enddo inner |
| 285 |
|
|
enddo |
| 286 |
|
|
|
| 287 |
|
|
point(nrow + 1) = nlist + 1 |
| 288 |
|
|
|
| 289 |
|
|
else !! (of update_check) |
| 290 |
|
|
|
| 291 |
|
|
! use the list to find the neighbors |
| 292 |
|
|
do i = 1, nrow |
| 293 |
|
|
JBEG = POINT(i) |
| 294 |
|
|
JEND = POINT(i+1) - 1 |
| 295 |
|
|
! check thiat molecule i has neighbors |
| 296 |
|
|
if (jbeg .le. jend) then |
| 297 |
|
|
|
| 298 |
|
|
do jnab = jbeg, jend |
| 299 |
|
|
j = list(jnab) |
| 300 |
|
|
|
| 301 |
|
|
call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq) |
| 302 |
|
|
call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
| 303 |
chuckv |
441 |
u_l, A, f, t, pot_local) |
| 304 |
mmeineke |
377 |
|
| 305 |
|
|
enddo |
| 306 |
|
|
endif |
| 307 |
|
|
enddo |
| 308 |
|
|
endif |
| 309 |
|
|
|
| 310 |
|
|
#else |
| 311 |
|
|
|
| 312 |
|
|
if (update_nlist) then |
| 313 |
|
|
|
| 314 |
|
|
! save current configuration, contruct neighbor list, |
| 315 |
|
|
! and calculate forces |
| 316 |
mmeineke |
459 |
call saveNeighborList(natoms, q) |
| 317 |
mmeineke |
377 |
|
| 318 |
|
|
neighborListSize = size(list) |
| 319 |
|
|
|
| 320 |
|
|
nlist = 0 |
| 321 |
|
|
|
| 322 |
|
|
do i = 1, natoms-1 |
| 323 |
|
|
point(i) = nlist + 1 |
| 324 |
|
|
|
| 325 |
|
|
inner: do j = i+1, natoms |
| 326 |
|
|
|
| 327 |
chuckv |
388 |
if (skipThisPair(i,j)) cycle inner |
| 328 |
|
|
|
| 329 |
mmeineke |
377 |
call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) |
| 330 |
|
|
|
| 331 |
chuckv |
388 |
|
| 332 |
mmeineke |
377 |
if (rijsq < rlistsq) then |
| 333 |
|
|
|
| 334 |
|
|
nlist = nlist + 1 |
| 335 |
|
|
|
| 336 |
|
|
if (nlist > neighborListSize) then |
| 337 |
|
|
call expandNeighborList(natoms, listerror) |
| 338 |
|
|
if (listerror /= 0) then |
| 339 |
|
|
error = -1 |
| 340 |
|
|
write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
| 341 |
|
|
return |
| 342 |
|
|
end if |
| 343 |
|
|
neighborListSize = size(list) |
| 344 |
|
|
endif |
| 345 |
|
|
|
| 346 |
|
|
list(nlist) = j |
| 347 |
|
|
|
| 348 |
|
|
if (rijsq < rcutsq) then |
| 349 |
|
|
call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
| 350 |
chuckv |
441 |
u_l, A, f, t, pot) |
| 351 |
mmeineke |
377 |
endif |
| 352 |
|
|
endif |
| 353 |
|
|
enddo inner |
| 354 |
|
|
enddo |
| 355 |
|
|
|
| 356 |
|
|
point(natoms) = nlist + 1 |
| 357 |
|
|
|
| 358 |
|
|
else !! (update) |
| 359 |
|
|
|
| 360 |
|
|
! use the list to find the neighbors |
| 361 |
|
|
do i = 1, natoms-1 |
| 362 |
|
|
JBEG = POINT(i) |
| 363 |
|
|
JEND = POINT(i+1) - 1 |
| 364 |
|
|
! check thiat molecule i has neighbors |
| 365 |
|
|
if (jbeg .le. jend) then |
| 366 |
|
|
|
| 367 |
|
|
do jnab = jbeg, jend |
| 368 |
|
|
j = list(jnab) |
| 369 |
|
|
|
| 370 |
|
|
call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) |
| 371 |
|
|
call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
| 372 |
chuckv |
441 |
u_l, A, f, t, pot) |
| 373 |
mmeineke |
377 |
|
| 374 |
|
|
enddo |
| 375 |
|
|
endif |
| 376 |
|
|
enddo |
| 377 |
|
|
endif |
| 378 |
|
|
|
| 379 |
|
|
#endif |
| 380 |
|
|
|
| 381 |
|
|
! phew, done with main loop. |
| 382 |
|
|
|
| 383 |
|
|
#ifdef IS_MPI |
| 384 |
|
|
!!distribute forces |
| 385 |
chuckv |
438 |
|
| 386 |
|
|
f_temp = 0.0_dp |
| 387 |
|
|
call scatter(f_Row,f_temp,plan_row3d) |
| 388 |
|
|
do i = 1,nlocal |
| 389 |
|
|
f(1:3,i) = f(1:3,i) + f_temp(1:3,i) |
| 390 |
|
|
end do |
| 391 |
|
|
|
| 392 |
|
|
f_temp = 0.0_dp |
| 393 |
mmeineke |
377 |
call scatter(f_Col,f_temp,plan_col3d) |
| 394 |
|
|
do i = 1,nlocal |
| 395 |
|
|
f(1:3,i) = f(1:3,i) + f_temp(1:3,i) |
| 396 |
|
|
end do |
| 397 |
|
|
|
| 398 |
|
|
if (FF_UsesDirectionalAtoms() .and. SimUsesDirectionalAtoms()) then |
| 399 |
chuckv |
438 |
t_temp = 0.0_dp |
| 400 |
|
|
call scatter(t_Row,t_temp,plan_row3d) |
| 401 |
|
|
do i = 1,nlocal |
| 402 |
|
|
t(1:3,i) = t(1:3,i) + t_temp(1:3,i) |
| 403 |
|
|
end do |
| 404 |
|
|
t_temp = 0.0_dp |
| 405 |
mmeineke |
377 |
call scatter(t_Col,t_temp,plan_col3d) |
| 406 |
|
|
|
| 407 |
|
|
do i = 1,nlocal |
| 408 |
|
|
t(1:3,i) = t(1:3,i) + t_temp(1:3,i) |
| 409 |
|
|
end do |
| 410 |
|
|
endif |
| 411 |
|
|
|
| 412 |
|
|
if (do_pot) then |
| 413 |
|
|
! scatter/gather pot_row into the members of my column |
| 414 |
|
|
call scatter(pot_Row, pot_Temp, plan_row) |
| 415 |
chuckv |
439 |
|
| 416 |
mmeineke |
377 |
! scatter/gather pot_local into all other procs |
| 417 |
|
|
! add resultant to get total pot |
| 418 |
|
|
do i = 1, nlocal |
| 419 |
|
|
pot_local = pot_local + pot_Temp(i) |
| 420 |
|
|
enddo |
| 421 |
chuckv |
439 |
|
| 422 |
|
|
pot_Temp = 0.0_DP |
| 423 |
mmeineke |
377 |
|
| 424 |
|
|
call scatter(pot_Col, pot_Temp, plan_col) |
| 425 |
|
|
do i = 1, nlocal |
| 426 |
|
|
pot_local = pot_local + pot_Temp(i) |
| 427 |
|
|
enddo |
| 428 |
chuckv |
439 |
|
| 429 |
mmeineke |
377 |
endif |
| 430 |
|
|
#endif |
| 431 |
|
|
|
| 432 |
|
|
if (FF_RequiresPostpairCalc() .and. SimRequiresPostpairCalc()) then |
| 433 |
|
|
|
| 434 |
|
|
if (FF_uses_RF .and. SimUsesRF()) then |
| 435 |
|
|
|
| 436 |
|
|
#ifdef IS_MPI |
| 437 |
|
|
call scatter(rf_Row,rf,plan_row3d) |
| 438 |
|
|
call scatter(rf_Col,rf_Temp,plan_col3d) |
| 439 |
|
|
do i = 1,nlocal |
| 440 |
|
|
rf(1:3,i) = rf(1:3,i) + rf_Temp(1:3,i) |
| 441 |
|
|
end do |
| 442 |
|
|
#endif |
| 443 |
|
|
|
| 444 |
|
|
do i = 1, getNlocal() |
| 445 |
|
|
|
| 446 |
|
|
rfpot = 0.0_DP |
| 447 |
|
|
#ifdef IS_MPI |
| 448 |
|
|
me_i = atid_row(i) |
| 449 |
|
|
#else |
| 450 |
|
|
me_i = atid(i) |
| 451 |
|
|
#endif |
| 452 |
|
|
call getElementProperty(atypes, me_i, "is_DP", is_DP_i) |
| 453 |
|
|
if ( is_DP_i ) then |
| 454 |
|
|
call getElementProperty(atypes, me_i, "dipole_moment", mu_i) |
| 455 |
|
|
!! The reaction field needs to include a self contribution |
| 456 |
|
|
!! to the field: |
| 457 |
|
|
call accumulate_self_rf(i, mu_i, u_l) |
| 458 |
|
|
!! Get the reaction field contribution to the |
| 459 |
|
|
!! potential and torques: |
| 460 |
|
|
call reaction_field_final(i, mu_i, u_l, rfpot, t, do_pot) |
| 461 |
|
|
#ifdef IS_MPI |
| 462 |
|
|
pot_local = pot_local + rfpot |
| 463 |
|
|
#else |
| 464 |
|
|
pot = pot + rfpot |
| 465 |
|
|
|
| 466 |
|
|
#endif |
| 467 |
|
|
endif |
| 468 |
|
|
enddo |
| 469 |
|
|
endif |
| 470 |
|
|
endif |
| 471 |
|
|
|
| 472 |
|
|
|
| 473 |
|
|
#ifdef IS_MPI |
| 474 |
|
|
|
| 475 |
|
|
if (do_pot) then |
| 476 |
chuckv |
441 |
pot = pot + pot_local |
| 477 |
mmeineke |
377 |
!! we assume the c code will do the allreduce to get the total potential |
| 478 |
|
|
!! we could do it right here if we needed to... |
| 479 |
|
|
endif |
| 480 |
|
|
|
| 481 |
|
|
if (do_stress) then |
| 482 |
|
|
call mpi_allreduce(tau, tau_Temp,9,mpi_double_precision,mpi_sum, & |
| 483 |
|
|
mpi_comm_world,mpi_err) |
| 484 |
|
|
call mpi_allreduce(virial, virial_Temp,1,mpi_double_precision,mpi_sum, & |
| 485 |
|
|
mpi_comm_world,mpi_err) |
| 486 |
|
|
endif |
| 487 |
|
|
|
| 488 |
|
|
#else |
| 489 |
|
|
|
| 490 |
|
|
if (do_stress) then |
| 491 |
|
|
tau = tau_Temp |
| 492 |
|
|
virial = virial_Temp |
| 493 |
|
|
endif |
| 494 |
|
|
|
| 495 |
|
|
#endif |
| 496 |
|
|
|
| 497 |
|
|
end subroutine do_force_loop |
| 498 |
|
|
|
| 499 |
chuckv |
441 |
subroutine do_pair(i, j, rijsq, d, do_pot, do_stress, u_l, A, f, t, pot) |
| 500 |
mmeineke |
377 |
|
| 501 |
|
|
real( kind = dp ) :: pot |
| 502 |
chuckv |
460 |
real( kind = dp ), dimension(3,getNlocal()) :: u_l |
| 503 |
|
|
real (kind=dp), dimension(9,getNlocal()) :: A |
| 504 |
|
|
real (kind=dp), dimension(3,getNlocal()) :: f |
| 505 |
|
|
real (kind=dp), dimension(3,getNlocal()) :: t |
| 506 |
mmeineke |
377 |
|
| 507 |
|
|
logical, intent(inout) :: do_pot, do_stress |
| 508 |
|
|
integer, intent(in) :: i, j |
| 509 |
|
|
real ( kind = dp ), intent(inout) :: rijsq |
| 510 |
|
|
real ( kind = dp ) :: r |
| 511 |
|
|
real ( kind = dp ), intent(inout) :: d(3) |
| 512 |
|
|
logical :: is_LJ_i, is_LJ_j |
| 513 |
|
|
logical :: is_DP_i, is_DP_j |
| 514 |
|
|
logical :: is_GB_i, is_GB_j |
| 515 |
|
|
logical :: is_Sticky_i, is_Sticky_j |
| 516 |
|
|
integer :: me_i, me_j |
| 517 |
|
|
|
| 518 |
|
|
r = sqrt(rijsq) |
| 519 |
|
|
|
| 520 |
|
|
#ifdef IS_MPI |
| 521 |
|
|
|
| 522 |
|
|
me_i = atid_row(i) |
| 523 |
|
|
me_j = atid_col(j) |
| 524 |
|
|
|
| 525 |
|
|
#else |
| 526 |
|
|
|
| 527 |
|
|
me_i = atid(i) |
| 528 |
|
|
me_j = atid(j) |
| 529 |
|
|
|
| 530 |
|
|
#endif |
| 531 |
|
|
|
| 532 |
|
|
if (FF_uses_LJ .and. SimUsesLJ()) then |
| 533 |
|
|
call getElementProperty(atypes, me_i, "is_LJ", is_LJ_i) |
| 534 |
|
|
call getElementProperty(atypes, me_j, "is_LJ", is_LJ_j) |
| 535 |
|
|
|
| 536 |
|
|
if ( is_LJ_i .and. is_LJ_j ) & |
| 537 |
|
|
call do_lj_pair(i, j, d, r, rijsq, pot, f, do_pot, do_stress) |
| 538 |
|
|
endif |
| 539 |
|
|
|
| 540 |
|
|
if (FF_uses_dipoles .and. SimUsesDipoles()) then |
| 541 |
|
|
call getElementProperty(atypes, me_i, "is_DP", is_DP_i) |
| 542 |
|
|
call getElementProperty(atypes, me_j, "is_DP", is_DP_j) |
| 543 |
|
|
|
| 544 |
|
|
if ( is_DP_i .and. is_DP_j ) then |
| 545 |
|
|
|
| 546 |
gezelter |
462 |
call do_dipole_pair(i, j, d, r, rijsq, pot, u_l, f, t, & |
| 547 |
mmeineke |
377 |
do_pot, do_stress) |
| 548 |
|
|
if (FF_uses_RF .and. SimUsesRF()) then |
| 549 |
|
|
call accumulate_rf(i, j, r, u_l) |
| 550 |
|
|
call rf_correct_forces(i, j, d, r, u_l, f, do_stress) |
| 551 |
|
|
endif |
| 552 |
|
|
|
| 553 |
|
|
endif |
| 554 |
|
|
endif |
| 555 |
|
|
|
| 556 |
|
|
if (FF_uses_Sticky .and. SimUsesSticky()) then |
| 557 |
|
|
|
| 558 |
|
|
call getElementProperty(atypes, me_i, "is_Sticky", is_Sticky_i) |
| 559 |
|
|
call getElementProperty(atypes, me_j, "is_Sticky", is_Sticky_j) |
| 560 |
chuckv |
388 |
|
| 561 |
mmeineke |
377 |
if ( is_Sticky_i .and. is_Sticky_j ) then |
| 562 |
|
|
call do_sticky_pair(i, j, d, r, rijsq, A, pot, f, t, & |
| 563 |
|
|
do_pot, do_stress) |
| 564 |
|
|
endif |
| 565 |
|
|
endif |
| 566 |
|
|
|
| 567 |
|
|
|
| 568 |
|
|
if (FF_uses_GB .and. SimUsesGB()) then |
| 569 |
|
|
|
| 570 |
|
|
call getElementProperty(atypes, me_i, "is_GB", is_GB_i) |
| 571 |
|
|
call getElementProperty(atypes, me_j, "is_GB", is_GB_j) |
| 572 |
|
|
|
| 573 |
|
|
if ( is_GB_i .and. is_GB_j ) then |
| 574 |
|
|
call do_gb_pair(i, j, d, r, rijsq, u_l, pot, f, t, & |
| 575 |
|
|
do_pot, do_stress) |
| 576 |
|
|
endif |
| 577 |
|
|
endif |
| 578 |
|
|
|
| 579 |
|
|
end subroutine do_pair |
| 580 |
|
|
|
| 581 |
|
|
|
| 582 |
|
|
subroutine get_interatomic_vector(q_i, q_j, d, r_sq) |
| 583 |
|
|
|
| 584 |
|
|
real (kind = dp), dimension(3) :: q_i |
| 585 |
|
|
real (kind = dp), dimension(3) :: q_j |
| 586 |
|
|
real ( kind = dp ), intent(out) :: r_sq |
| 587 |
|
|
real( kind = dp ) :: d(3) |
| 588 |
|
|
real( kind = dp ) :: d_old(3) |
| 589 |
|
|
d(1:3) = q_i(1:3) - q_j(1:3) |
| 590 |
|
|
d_old = d |
| 591 |
|
|
! Wrap back into periodic box if necessary |
| 592 |
|
|
if ( SimUsesPBC() ) then |
| 593 |
mmeineke |
393 |
|
| 594 |
mmeineke |
377 |
d(1:3) = d(1:3) - box(1:3) * sign(1.0_dp,d(1:3)) * & |
| 595 |
|
|
int(abs(d(1:3)/box(1:3)) + 0.5_dp) |
| 596 |
mmeineke |
393 |
|
| 597 |
mmeineke |
377 |
endif |
| 598 |
|
|
r_sq = dot_product(d,d) |
| 599 |
|
|
|
| 600 |
|
|
end subroutine get_interatomic_vector |
| 601 |
|
|
|
| 602 |
|
|
subroutine check_initialization(error) |
| 603 |
|
|
integer, intent(out) :: error |
| 604 |
|
|
|
| 605 |
|
|
error = 0 |
| 606 |
|
|
! Make sure we are properly initialized. |
| 607 |
|
|
if (.not. do_forces_initialized) then |
| 608 |
|
|
error = -1 |
| 609 |
|
|
return |
| 610 |
|
|
endif |
| 611 |
|
|
|
| 612 |
|
|
#ifdef IS_MPI |
| 613 |
|
|
if (.not. isMPISimSet()) then |
| 614 |
|
|
write(default_error,*) "ERROR: mpiSimulation has not been initialized!" |
| 615 |
|
|
error = -1 |
| 616 |
|
|
return |
| 617 |
|
|
endif |
| 618 |
|
|
#endif |
| 619 |
|
|
|
| 620 |
|
|
return |
| 621 |
|
|
end subroutine check_initialization |
| 622 |
|
|
|
| 623 |
|
|
|
| 624 |
|
|
subroutine zero_work_arrays() |
| 625 |
|
|
|
| 626 |
|
|
#ifdef IS_MPI |
| 627 |
|
|
|
| 628 |
|
|
q_Row = 0.0_dp |
| 629 |
|
|
q_Col = 0.0_dp |
| 630 |
|
|
|
| 631 |
|
|
u_l_Row = 0.0_dp |
| 632 |
|
|
u_l_Col = 0.0_dp |
| 633 |
|
|
|
| 634 |
|
|
A_Row = 0.0_dp |
| 635 |
|
|
A_Col = 0.0_dp |
| 636 |
|
|
|
| 637 |
|
|
f_Row = 0.0_dp |
| 638 |
|
|
f_Col = 0.0_dp |
| 639 |
|
|
f_Temp = 0.0_dp |
| 640 |
|
|
|
| 641 |
|
|
t_Row = 0.0_dp |
| 642 |
|
|
t_Col = 0.0_dp |
| 643 |
|
|
t_Temp = 0.0_dp |
| 644 |
|
|
|
| 645 |
|
|
pot_Row = 0.0_dp |
| 646 |
|
|
pot_Col = 0.0_dp |
| 647 |
|
|
pot_Temp = 0.0_dp |
| 648 |
|
|
|
| 649 |
|
|
rf_Row = 0.0_dp |
| 650 |
|
|
rf_Col = 0.0_dp |
| 651 |
|
|
rf_Temp = 0.0_dp |
| 652 |
|
|
|
| 653 |
|
|
#endif |
| 654 |
|
|
|
| 655 |
|
|
rf = 0.0_dp |
| 656 |
|
|
tau_Temp = 0.0_dp |
| 657 |
|
|
virial_Temp = 0.0_dp |
| 658 |
|
|
|
| 659 |
|
|
end subroutine zero_work_arrays |
| 660 |
|
|
|
| 661 |
|
|
function skipThisPair(atom1, atom2) result(skip_it) |
| 662 |
|
|
integer, intent(in) :: atom1 |
| 663 |
|
|
integer, intent(in), optional :: atom2 |
| 664 |
|
|
logical :: skip_it |
| 665 |
|
|
integer :: unique_id_1, unique_id_2 |
| 666 |
chuckv |
388 |
integer :: me_i,me_j |
| 667 |
mmeineke |
377 |
integer :: i |
| 668 |
|
|
|
| 669 |
|
|
skip_it = .false. |
| 670 |
|
|
|
| 671 |
|
|
!! there are a number of reasons to skip a pair or a particle |
| 672 |
|
|
!! mostly we do this to exclude atoms who are involved in short |
| 673 |
|
|
!! range interactions (bonds, bends, torsions), but we also need |
| 674 |
|
|
!! to exclude some overcounted interactions that result from |
| 675 |
|
|
!! the parallel decomposition |
| 676 |
|
|
|
| 677 |
|
|
#ifdef IS_MPI |
| 678 |
|
|
!! in MPI, we have to look up the unique IDs for each atom |
| 679 |
|
|
unique_id_1 = tagRow(atom1) |
| 680 |
|
|
#else |
| 681 |
|
|
!! in the normal loop, the atom numbers are unique |
| 682 |
|
|
unique_id_1 = atom1 |
| 683 |
|
|
#endif |
| 684 |
chuckv |
388 |
|
| 685 |
mmeineke |
377 |
!! We were called with only one atom, so just check the global exclude |
| 686 |
|
|
!! list for this atom |
| 687 |
|
|
if (.not. present(atom2)) then |
| 688 |
|
|
do i = 1, nExcludes_global |
| 689 |
|
|
if (excludesGlobal(i) == unique_id_1) then |
| 690 |
|
|
skip_it = .true. |
| 691 |
|
|
return |
| 692 |
|
|
end if |
| 693 |
|
|
end do |
| 694 |
|
|
return |
| 695 |
|
|
end if |
| 696 |
|
|
|
| 697 |
|
|
#ifdef IS_MPI |
| 698 |
|
|
unique_id_2 = tagColumn(atom2) |
| 699 |
|
|
#else |
| 700 |
|
|
unique_id_2 = atom2 |
| 701 |
|
|
#endif |
| 702 |
chuckv |
441 |
|
| 703 |
mmeineke |
377 |
#ifdef IS_MPI |
| 704 |
|
|
!! this situation should only arise in MPI simulations |
| 705 |
|
|
if (unique_id_1 == unique_id_2) then |
| 706 |
|
|
skip_it = .true. |
| 707 |
|
|
return |
| 708 |
|
|
end if |
| 709 |
|
|
|
| 710 |
|
|
!! this prevents us from doing the pair on multiple processors |
| 711 |
|
|
if (unique_id_1 < unique_id_2) then |
| 712 |
chuckv |
441 |
if (mod(unique_id_1 + unique_id_2,2) == 0) then |
| 713 |
|
|
skip_it = .true. |
| 714 |
|
|
return |
| 715 |
|
|
endif |
| 716 |
mmeineke |
377 |
else |
| 717 |
chuckv |
441 |
if (mod(unique_id_1 + unique_id_2,2) == 1) then |
| 718 |
|
|
skip_it = .true. |
| 719 |
|
|
return |
| 720 |
|
|
endif |
| 721 |
mmeineke |
377 |
endif |
| 722 |
|
|
#endif |
| 723 |
chuckv |
441 |
|
| 724 |
mmeineke |
377 |
!! the rest of these situations can happen in all simulations: |
| 725 |
|
|
do i = 1, nExcludes_global |
| 726 |
|
|
if ((excludesGlobal(i) == unique_id_1) .or. & |
| 727 |
|
|
(excludesGlobal(i) == unique_id_2)) then |
| 728 |
|
|
skip_it = .true. |
| 729 |
|
|
return |
| 730 |
|
|
endif |
| 731 |
|
|
enddo |
| 732 |
chuckv |
441 |
|
| 733 |
mmeineke |
377 |
do i = 1, nExcludes_local |
| 734 |
|
|
if (excludesLocal(1,i) == unique_id_1) then |
| 735 |
|
|
if (excludesLocal(2,i) == unique_id_2) then |
| 736 |
|
|
skip_it = .true. |
| 737 |
|
|
return |
| 738 |
|
|
endif |
| 739 |
|
|
else |
| 740 |
|
|
if (excludesLocal(1,i) == unique_id_2) then |
| 741 |
|
|
if (excludesLocal(2,i) == unique_id_1) then |
| 742 |
|
|
skip_it = .true. |
| 743 |
|
|
return |
| 744 |
|
|
endif |
| 745 |
|
|
endif |
| 746 |
|
|
endif |
| 747 |
|
|
end do |
| 748 |
|
|
|
| 749 |
|
|
return |
| 750 |
|
|
end function skipThisPair |
| 751 |
|
|
|
| 752 |
|
|
function FF_UsesDirectionalAtoms() result(doesit) |
| 753 |
|
|
logical :: doesit |
| 754 |
|
|
doesit = FF_uses_dipoles .or. FF_uses_sticky .or. & |
| 755 |
|
|
FF_uses_GB .or. FF_uses_RF |
| 756 |
|
|
end function FF_UsesDirectionalAtoms |
| 757 |
|
|
|
| 758 |
|
|
function FF_RequiresPrepairCalc() result(doesit) |
| 759 |
|
|
logical :: doesit |
| 760 |
|
|
doesit = FF_uses_EAM |
| 761 |
|
|
end function FF_RequiresPrepairCalc |
| 762 |
|
|
|
| 763 |
|
|
function FF_RequiresPostpairCalc() result(doesit) |
| 764 |
|
|
logical :: doesit |
| 765 |
|
|
doesit = FF_uses_RF |
| 766 |
|
|
end function FF_RequiresPostpairCalc |
| 767 |
|
|
|
| 768 |
|
|
end module do_Forces |
