| 4 |
|
|
| 5 |
|
!! @author Charles F. Vardeman II |
| 6 |
|
!! @author Matthew Meineke |
| 7 |
< |
!! @version $Id: do_Forces.F90,v 1.5 2003-03-31 21:50:59 chuckv Exp $, $Date: 2003-03-31 21:50:59 $, $Name: not supported by cvs2svn $, $Revision: 1.5 $ |
| 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 $ |
| 8 |
|
|
| 9 |
|
module do_Forces |
| 10 |
|
use force_globals |
| 17 |
|
use dipole_dipole |
| 18 |
|
use reaction_field |
| 19 |
|
use gb_pair |
| 20 |
+ |
use vector_class |
| 21 |
|
#ifdef IS_MPI |
| 22 |
|
use mpiSimulation |
| 23 |
|
#endif |
| 28 |
|
#define __FORTRAN90 |
| 29 |
|
#include "fForceField.h" |
| 30 |
|
|
| 31 |
< |
logical, save :: do_forces_initialized = .false. |
| 31 |
> |
logical, save :: do_forces_initialized = .false., haveRlist = .false. |
| 32 |
> |
logical, save :: havePolicies = .false. |
| 33 |
|
logical, save :: FF_uses_LJ |
| 34 |
|
logical, save :: FF_uses_sticky |
| 35 |
|
logical, save :: FF_uses_dipoles |
| 37 |
|
logical, save :: FF_uses_GB |
| 38 |
|
logical, save :: FF_uses_EAM |
| 39 |
|
|
| 40 |
+ |
real(kind=dp), save :: rlist, rlistsq |
| 41 |
+ |
|
| 42 |
|
public :: init_FF |
| 43 |
|
public :: do_force_loop |
| 44 |
+ |
public :: setRlistDF |
| 45 |
|
|
| 46 |
|
contains |
| 47 |
|
|
| 48 |
+ |
subroutine setRlistDF( this_rlist ) |
| 49 |
+ |
|
| 50 |
+ |
real(kind=dp) :: this_rlist |
| 51 |
+ |
|
| 52 |
+ |
rlist = this_rlist |
| 53 |
+ |
rlistsq = rlist * rlist |
| 54 |
+ |
|
| 55 |
+ |
haveRlist = .true. |
| 56 |
+ |
if( havePolicies ) do_forces_initialized = .true. |
| 57 |
+ |
|
| 58 |
+ |
end subroutine setRlistDF |
| 59 |
+ |
|
| 60 |
|
subroutine init_FF(LJMIXPOLICY, use_RF_c, thisStat) |
| 61 |
|
|
| 62 |
|
integer, intent(in) :: LJMIXPOLICY |
| 104 |
|
!! check to make sure the FF_uses_RF setting makes sense |
| 105 |
|
|
| 106 |
|
if (FF_uses_dipoles) then |
| 90 |
– |
rrf = getRrf() |
| 91 |
– |
rt = getRt() |
| 92 |
– |
call initialize_dipole(rrf, rt) |
| 107 |
|
if (FF_uses_RF) then |
| 108 |
|
dielect = getDielect() |
| 109 |
< |
call initialize_rf(rrf, rt, dielect) |
| 109 |
> |
call initialize_rf(dielect) |
| 110 |
|
endif |
| 111 |
|
else |
| 112 |
|
if (FF_uses_RF) then |
| 114 |
|
thisStat = -1 |
| 115 |
|
return |
| 116 |
|
endif |
| 117 |
< |
endif |
| 117 |
> |
endif |
| 118 |
|
|
| 119 |
|
if (FF_uses_LJ) then |
| 120 |
|
|
| 107 |
– |
call getRcut(rcut) |
| 108 |
– |
|
| 121 |
|
select case (LJMIXPOLICY) |
| 122 |
|
case (LB_MIXING_RULE) |
| 123 |
< |
call init_lj_FF(LB_MIXING_RULE, rcut, my_status) |
| 123 |
> |
call init_lj_FF(LB_MIXING_RULE, my_status) |
| 124 |
|
case (EXPLICIT_MIXING_RULE) |
| 125 |
< |
call init_lj_FF(EXPLICIT_MIXING_RULE, rcut, my_status) |
| 125 |
> |
call init_lj_FF(EXPLICIT_MIXING_RULE, my_status) |
| 126 |
|
case default |
| 127 |
|
write(default_error,*) 'unknown LJ Mixing Policy!' |
| 128 |
|
thisStat = -1 |
| 152 |
|
|
| 153 |
|
if (FF_uses_GB .and. FF_uses_LJ) then |
| 154 |
|
endif |
| 155 |
+ |
if (.not. do_forces_initialized) then |
| 156 |
+ |
!! Create neighbor lists |
| 157 |
+ |
call expandNeighborList(getNlocal(), my_status) |
| 158 |
+ |
if (my_Status /= 0) then |
| 159 |
+ |
write(default_error,*) "SimSetup: ExpandNeighborList returned error." |
| 160 |
+ |
thisStat = -1 |
| 161 |
+ |
return |
| 162 |
+ |
endif |
| 163 |
+ |
endif |
| 164 |
|
|
| 165 |
< |
|
| 166 |
< |
do_forces_initialized = .true. |
| 167 |
< |
|
| 165 |
> |
havePolicies = .true. |
| 166 |
> |
if( haveRlist ) do_forces_initialized = .true. |
| 167 |
> |
|
| 168 |
|
end subroutine init_FF |
| 169 |
|
|
| 170 |
|
|
| 188 |
|
logical ( kind = 2) :: do_pot_c, do_stress_c |
| 189 |
|
logical :: do_pot |
| 190 |
|
logical :: do_stress |
| 191 |
< |
#ifdef IS_MPI |
| 191 |
> |
#ifdef IS_MPI |
| 192 |
|
real( kind = DP ) :: pot_local |
| 193 |
|
integer :: nrow |
| 194 |
|
integer :: ncol |
| 198 |
|
logical :: update_nlist |
| 199 |
|
integer :: i, j, jbeg, jend, jnab |
| 200 |
|
integer :: nlist |
| 201 |
< |
real( kind = DP ) :: rijsq, rlistsq, rcutsq, rlist, rcut |
| 201 |
> |
real( kind = DP ) :: rijsq |
| 202 |
|
real(kind=dp),dimension(3) :: d |
| 203 |
|
real(kind=dp) :: rfpot, mu_i, virial |
| 204 |
|
integer :: me_i |
| 207 |
|
integer :: listerror, error |
| 208 |
|
integer :: localError |
| 209 |
|
|
| 210 |
+ |
real(kind=dp) :: listSkin = 1.0 |
| 211 |
+ |
|
| 212 |
+ |
|
| 213 |
|
!! initialize local variables |
| 214 |
|
|
| 215 |
|
#ifdef IS_MPI |
| 216 |
+ |
pot_local = 0.0_dp |
| 217 |
|
nlocal = getNlocal() |
| 218 |
|
nrow = getNrow(plan_row) |
| 219 |
|
ncol = getNcol(plan_col) |
| 221 |
|
nlocal = getNlocal() |
| 222 |
|
natoms = nlocal |
| 223 |
|
#endif |
| 224 |
< |
|
| 200 |
< |
call getRcut(rcut,rc2=rcutsq) |
| 201 |
< |
call getRlist(rlist,rlistsq) |
| 202 |
< |
|
| 224 |
> |
|
| 225 |
|
call check_initialization(localError) |
| 226 |
|
if ( localError .ne. 0 ) then |
| 227 |
|
error = -1 |
| 251 |
|
|
| 252 |
|
if (FF_RequiresPrepairCalc() .and. SimRequiresPrepairCalc()) then |
| 253 |
|
!! See if we need to update neighbor lists |
| 254 |
< |
call checkNeighborList(nlocal, q, rcut, rlist, update_nlist) |
| 254 |
> |
call checkNeighborList(nlocal, q, listSkin, update_nlist) |
| 255 |
|
!! if_mpi_gather_stuff_for_prepair |
| 256 |
|
!! do_prepair_loop_if_needed |
| 257 |
|
!! if_mpi_scatter_stuff_from_prepair |
| 258 |
|
!! if_mpi_gather_stuff_from_prepair_to_main_loop |
| 259 |
< |
else |
| 260 |
< |
!! See if we need to update neighbor lists |
| 261 |
< |
call checkNeighborList(nlocal, q, rcut, rlist, update_nlist) |
| 259 |
> |
|
| 260 |
> |
!--------------------PREFORCE LOOP----------->>>>>>>>>>>>>>>>>>>>>>>>>>> |
| 261 |
> |
#ifdef IS_MPI |
| 262 |
> |
|
| 263 |
> |
if (update_nlist) then |
| 264 |
> |
|
| 265 |
> |
!! save current configuration, construct neighbor list, |
| 266 |
> |
!! and calculate forces |
| 267 |
> |
call saveNeighborList(nlocal, q) |
| 268 |
> |
|
| 269 |
> |
neighborListSize = size(list) |
| 270 |
> |
nlist = 0 |
| 271 |
> |
|
| 272 |
> |
do i = 1, nrow |
| 273 |
> |
point(i) = nlist + 1 |
| 274 |
> |
|
| 275 |
> |
prepair_inner: do j = 1, ncol |
| 276 |
> |
|
| 277 |
> |
if (skipThisPair(i,j)) cycle prepair_inner |
| 278 |
> |
|
| 279 |
> |
call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq) |
| 280 |
> |
|
| 281 |
> |
if (rijsq < rlistsq) then |
| 282 |
> |
|
| 283 |
> |
nlist = nlist + 1 |
| 284 |
> |
|
| 285 |
> |
if (nlist > neighborListSize) then |
| 286 |
> |
call expandNeighborList(nlocal, listerror) |
| 287 |
> |
if (listerror /= 0) then |
| 288 |
> |
error = -1 |
| 289 |
> |
write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
| 290 |
> |
return |
| 291 |
> |
end if |
| 292 |
> |
neighborListSize = size(list) |
| 293 |
> |
endif |
| 294 |
> |
|
| 295 |
> |
list(nlist) = j |
| 296 |
> |
call do_prepair(i, j, rijsq, d, do_pot, do_stress, u_l, A, f, t, pot_local) |
| 297 |
> |
endif |
| 298 |
> |
enddo prepair_inner |
| 299 |
> |
enddo |
| 300 |
> |
|
| 301 |
> |
point(nrow + 1) = nlist + 1 |
| 302 |
> |
|
| 303 |
> |
else !! (of update_check) |
| 304 |
> |
|
| 305 |
> |
! use the list to find the neighbors |
| 306 |
> |
do i = 1, nrow |
| 307 |
> |
JBEG = POINT(i) |
| 308 |
> |
JEND = POINT(i+1) - 1 |
| 309 |
> |
! check thiat molecule i has neighbors |
| 310 |
> |
if (jbeg .le. jend) then |
| 311 |
> |
|
| 312 |
> |
do jnab = jbeg, jend |
| 313 |
> |
j = list(jnab) |
| 314 |
> |
|
| 315 |
> |
call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq) |
| 316 |
> |
call do_prepair(i, j, rijsq, d, do_pot, do_stress, & |
| 317 |
> |
u_l, A, f, t, pot_local) |
| 318 |
> |
|
| 319 |
> |
enddo |
| 320 |
> |
endif |
| 321 |
> |
enddo |
| 322 |
|
endif |
| 323 |
|
|
| 324 |
+ |
#else |
| 325 |
+ |
|
| 326 |
+ |
if (update_nlist) then |
| 327 |
+ |
|
| 328 |
+ |
! save current configuration, contruct neighbor list, |
| 329 |
+ |
! and calculate forces |
| 330 |
+ |
call saveNeighborList(natoms, q) |
| 331 |
+ |
|
| 332 |
+ |
neighborListSize = size(list) |
| 333 |
+ |
|
| 334 |
+ |
nlist = 0 |
| 335 |
+ |
|
| 336 |
+ |
do i = 1, natoms-1 |
| 337 |
+ |
point(i) = nlist + 1 |
| 338 |
+ |
|
| 339 |
+ |
prepair_inner: do j = i+1, natoms |
| 340 |
+ |
|
| 341 |
+ |
if (skipThisPair(i,j)) cycle prepair_inner |
| 342 |
+ |
|
| 343 |
+ |
call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) |
| 344 |
+ |
|
| 345 |
+ |
|
| 346 |
+ |
if (rijsq < rlistsq) then |
| 347 |
+ |
|
| 348 |
+ |
nlist = nlist + 1 |
| 349 |
+ |
|
| 350 |
+ |
if (nlist > neighborListSize) then |
| 351 |
+ |
call expandNeighborList(natoms, listerror) |
| 352 |
+ |
if (listerror /= 0) then |
| 353 |
+ |
error = -1 |
| 354 |
+ |
write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
| 355 |
+ |
return |
| 356 |
+ |
end if |
| 357 |
+ |
neighborListSize = size(list) |
| 358 |
+ |
endif |
| 359 |
+ |
|
| 360 |
+ |
list(nlist) = j |
| 361 |
+ |
|
| 362 |
+ |
call do_prepair(i, j, rijsq, d, do_pot, do_stress, & |
| 363 |
+ |
u_l, A, f, t, pot) |
| 364 |
+ |
|
| 365 |
+ |
endif |
| 366 |
+ |
enddo prepair_inner |
| 367 |
+ |
enddo |
| 368 |
+ |
|
| 369 |
+ |
point(natoms) = nlist + 1 |
| 370 |
+ |
|
| 371 |
+ |
else !! (update) |
| 372 |
+ |
|
| 373 |
+ |
! use the list to find the neighbors |
| 374 |
+ |
do i = 1, natoms-1 |
| 375 |
+ |
JBEG = POINT(i) |
| 376 |
+ |
JEND = POINT(i+1) - 1 |
| 377 |
+ |
! check thiat molecule i has neighbors |
| 378 |
+ |
if (jbeg .le. jend) then |
| 379 |
+ |
|
| 380 |
+ |
do jnab = jbeg, jend |
| 381 |
+ |
j = list(jnab) |
| 382 |
+ |
|
| 383 |
+ |
call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) |
| 384 |
+ |
call do_prepair(i, j, rijsq, d, do_pot, do_stress, & |
| 385 |
+ |
u_l, A, f, t, pot) |
| 386 |
+ |
|
| 387 |
+ |
enddo |
| 388 |
+ |
endif |
| 389 |
+ |
enddo |
| 390 |
+ |
endif |
| 391 |
+ |
#endif |
| 392 |
+ |
!! Do rest of preforce calculations |
| 393 |
+ |
call do_preforce(nlocal,pot) |
| 394 |
+ |
else |
| 395 |
+ |
!! See if we need to update neighbor lists for non pre-pair |
| 396 |
+ |
call checkNeighborList(nlocal, q, listSkin, update_nlist) |
| 397 |
+ |
endif |
| 398 |
+ |
|
| 399 |
+ |
|
| 400 |
+ |
|
| 401 |
+ |
|
| 402 |
+ |
|
| 403 |
+ |
!---------------------------------MAIN Pair LOOP->>>>>>>>>>>>>>>>>>>>>>>>>>>> |
| 404 |
+ |
|
| 405 |
+ |
|
| 406 |
+ |
|
| 407 |
+ |
|
| 408 |
+ |
|
| 409 |
|
#ifdef IS_MPI |
| 410 |
|
|
| 411 |
|
if (update_nlist) then |
| 412 |
|
|
| 413 |
|
!! save current configuration, construct neighbor list, |
| 414 |
|
!! and calculate forces |
| 415 |
< |
call saveNeighborList(q) |
| 415 |
> |
call saveNeighborList(nlocal, q) |
| 416 |
|
|
| 417 |
|
neighborListSize = size(list) |
| 418 |
|
nlist = 0 |
| 426 |
|
|
| 427 |
|
call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq) |
| 428 |
|
|
| 429 |
< |
if (rijsq < rlistsq) then |
| 429 |
> |
if (rijsq < rlistsq) then |
| 430 |
|
|
| 431 |
|
nlist = nlist + 1 |
| 432 |
|
|
| 442 |
|
|
| 443 |
|
list(nlist) = j |
| 444 |
|
|
| 445 |
< |
if (rijsq < rcutsq) then |
| 446 |
< |
call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
| 447 |
< |
u_l, A, f, t,pot) |
| 281 |
< |
endif |
| 445 |
> |
call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
| 446 |
> |
u_l, A, f, t, pot_local) |
| 447 |
> |
|
| 448 |
|
endif |
| 449 |
|
enddo inner |
| 450 |
|
enddo |
| 465 |
|
|
| 466 |
|
call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq) |
| 467 |
|
call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
| 468 |
< |
u_l, A, f, t,pot) |
| 468 |
> |
u_l, A, f, t, pot_local) |
| 469 |
|
|
| 470 |
|
enddo |
| 471 |
|
endif |
| 478 |
|
|
| 479 |
|
! save current configuration, contruct neighbor list, |
| 480 |
|
! and calculate forces |
| 481 |
< |
call saveNeighborList(q) |
| 481 |
> |
call saveNeighborList(natoms, q) |
| 482 |
|
|
| 483 |
|
neighborListSize = size(list) |
| 484 |
|
|
| 494 |
|
call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) |
| 495 |
|
|
| 496 |
|
|
| 497 |
< |
if (rijsq < rlistsq) then |
| 497 |
> |
if (rijsq < rlistsq) then |
| 498 |
|
|
| 499 |
|
nlist = nlist + 1 |
| 500 |
|
|
| 510 |
|
|
| 511 |
|
list(nlist) = j |
| 512 |
|
|
| 513 |
< |
if (rijsq < rcutsq) then |
| 514 |
< |
call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
| 515 |
< |
u_l, A, f, t,pot) |
| 350 |
< |
endif |
| 513 |
> |
call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
| 514 |
> |
u_l, A, f, t, pot) |
| 515 |
> |
|
| 516 |
|
endif |
| 517 |
|
enddo inner |
| 518 |
|
enddo |
| 533 |
|
|
| 534 |
|
call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) |
| 535 |
|
call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
| 536 |
< |
u_l, A, f, t,pot) |
| 536 |
> |
u_l, A, f, t, pot) |
| 537 |
|
|
| 538 |
|
enddo |
| 539 |
|
endif |
| 576 |
|
if (do_pot) then |
| 577 |
|
! scatter/gather pot_row into the members of my column |
| 578 |
|
call scatter(pot_Row, pot_Temp, plan_row) |
| 579 |
< |
|
| 579 |
> |
|
| 580 |
|
! scatter/gather pot_local into all other procs |
| 581 |
|
! add resultant to get total pot |
| 582 |
|
do i = 1, nlocal |
| 583 |
|
pot_local = pot_local + pot_Temp(i) |
| 584 |
|
enddo |
| 585 |
+ |
|
| 586 |
+ |
pot_Temp = 0.0_DP |
| 587 |
|
|
| 421 |
– |
pot_Temp = 0.0_DP |
| 422 |
– |
|
| 588 |
|
call scatter(pot_Col, pot_Temp, plan_col) |
| 589 |
|
do i = 1, nlocal |
| 590 |
|
pot_local = pot_local + pot_Temp(i) |
| 591 |
|
enddo |
| 592 |
< |
|
| 592 |
> |
|
| 593 |
|
endif |
| 594 |
|
#endif |
| 595 |
|
|
| 637 |
|
#ifdef IS_MPI |
| 638 |
|
|
| 639 |
|
if (do_pot) then |
| 640 |
< |
write(*,*) "Fortran is on pot:, pot, pot_local ", pot,pot_local |
| 476 |
< |
pot = pot_local |
| 640 |
> |
pot = pot + pot_local |
| 641 |
|
!! we assume the c code will do the allreduce to get the total potential |
| 642 |
|
!! we could do it right here if we needed to... |
| 643 |
|
endif |
| 644 |
|
|
| 645 |
|
if (do_stress) then |
| 646 |
< |
call mpi_allreduce(tau, tau_Temp,9,mpi_double_precision,mpi_sum, & |
| 646 |
> |
call mpi_allreduce(tau_Temp, tau, 9,mpi_double_precision,mpi_sum, & |
| 647 |
|
mpi_comm_world,mpi_err) |
| 648 |
< |
call mpi_allreduce(virial, virial_Temp,1,mpi_double_precision,mpi_sum, & |
| 648 |
> |
call mpi_allreduce(virial_Temp, virial,1,mpi_double_precision,mpi_sum, & |
| 649 |
|
mpi_comm_world,mpi_err) |
| 650 |
|
endif |
| 651 |
|
|
| 660 |
|
|
| 661 |
|
end subroutine do_force_loop |
| 662 |
|
|
| 663 |
< |
subroutine do_pair(i, j, rijsq, d, do_pot, do_stress, u_l, A, f, t,pot) |
| 663 |
> |
subroutine do_pair(i, j, rijsq, d, do_pot, do_stress, u_l, A, f, t, pot) |
| 664 |
|
|
| 665 |
|
real( kind = dp ) :: pot |
| 666 |
< |
real( kind = dp ), dimension(:,:) :: u_l |
| 667 |
< |
real (kind=dp), dimension(:,:) :: A |
| 668 |
< |
real (kind=dp), dimension(:,:) :: f |
| 669 |
< |
real (kind=dp), dimension(:,:) :: t |
| 666 |
> |
real( kind = dp ), dimension(3,getNlocal()) :: u_l |
| 667 |
> |
real (kind=dp), dimension(9,getNlocal()) :: A |
| 668 |
> |
real (kind=dp), dimension(3,getNlocal()) :: f |
| 669 |
> |
real (kind=dp), dimension(3,getNlocal()) :: t |
| 670 |
|
|
| 671 |
|
logical, intent(inout) :: do_pot, do_stress |
| 672 |
|
integer, intent(in) :: i, j |
| 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 |
| 681 |
|
integer :: me_i, me_j |
| 682 |
|
|
| 683 |
|
r = sqrt(rijsq) |
| 684 |
|
|
| 685 |
|
#ifdef IS_MPI |
| 686 |
+ |
if (tagRow(i) .eq. tagColumn(j)) then |
| 687 |
+ |
write(0,*) 'do_pair is doing', i , j, tagRow(i), tagColumn(j) |
| 688 |
+ |
endif |
| 689 |
|
|
| 690 |
|
me_i = atid_row(i) |
| 691 |
|
me_j = atid_col(j) |
| 744 |
|
endif |
| 745 |
|
endif |
| 746 |
|
|
| 747 |
+ |
|
| 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 |
+ |
|
| 760 |
|
end subroutine do_pair |
| 761 |
+ |
|
| 762 |
+ |
|
| 763 |
+ |
|
| 764 |
+ |
subroutine do_prepair(i, j, rijsq, d, do_pot, do_stress, u_l, A, f, t, pot) |
| 765 |
+ |
real( kind = dp ) :: pot |
| 766 |
+ |
real( kind = dp ), dimension(3,getNlocal()) :: u_l |
| 767 |
+ |
real (kind=dp), dimension(9,getNlocal()) :: A |
| 768 |
+ |
real (kind=dp), dimension(3,getNlocal()) :: f |
| 769 |
+ |
real (kind=dp), dimension(3,getNlocal()) :: t |
| 770 |
+ |
|
| 771 |
+ |
logical, intent(inout) :: do_pot, do_stress |
| 772 |
+ |
integer, intent(in) :: i, j |
| 773 |
+ |
real ( kind = dp ), intent(inout) :: rijsq |
| 774 |
+ |
real ( kind = dp ) :: r |
| 775 |
+ |
real ( kind = dp ), intent(inout) :: d(3) |
| 776 |
+ |
|
| 777 |
+ |
logical :: is_EAM_i, is_EAM_j |
| 778 |
+ |
|
| 779 |
+ |
integer :: me_i, me_j |
| 780 |
+ |
|
| 781 |
+ |
r = sqrt(rijsq) |
| 782 |
+ |
|
| 783 |
+ |
#ifdef IS_MPI |
| 784 |
+ |
if (tagRow(i) .eq. tagColumn(j)) then |
| 785 |
+ |
write(0,*) 'do_pair is doing', i , j, tagRow(i), tagColumn(j) |
| 786 |
+ |
endif |
| 787 |
+ |
|
| 788 |
+ |
me_i = atid_row(i) |
| 789 |
+ |
me_j = atid_col(j) |
| 790 |
+ |
|
| 791 |
+ |
#else |
| 792 |
+ |
|
| 793 |
+ |
me_i = atid(i) |
| 794 |
+ |
me_j = atid(j) |
| 795 |
+ |
|
| 796 |
+ |
#endif |
| 797 |
+ |
|
| 798 |
+ |
if (FF_uses_EAM .and. SimUsesEAM()) then |
| 799 |
+ |
call getElementProperty(atypes, me_i, "is_EAM", is_EAM_i) |
| 800 |
+ |
call getElementProperty(atypes, me_j, "is_EAM", is_EAM_j) |
| 801 |
+ |
|
| 802 |
+ |
if ( is_EAM_i .and. is_EAM_j ) & |
| 803 |
+ |
call calc_EAM_prepair_rho(i, j, d, r, rijsq ) |
| 804 |
+ |
endif |
| 805 |
+ |
end subroutine do_prepair |
| 806 |
|
|
| 807 |
|
|
| 808 |
+ |
|
| 809 |
+ |
|
| 810 |
+ |
subroutine do_preforce(nlocal,pot) |
| 811 |
+ |
integer :: nlocal |
| 812 |
+ |
real( kind = dp ) :: pot |
| 813 |
+ |
|
| 814 |
+ |
if (FF_uses_EAM .and. SimUsesEAM()) then |
| 815 |
+ |
call calc_EAM_preforce_Frho(nlocal,pot) |
| 816 |
+ |
endif |
| 817 |
+ |
|
| 818 |
+ |
|
| 819 |
+ |
end subroutine do_preforce |
| 820 |
+ |
|
| 821 |
+ |
|
| 822 |
|
subroutine get_interatomic_vector(q_i, q_j, d, r_sq) |
| 823 |
|
|
| 824 |
|
real (kind = dp), dimension(3) :: q_i |
| 825 |
|
real (kind = dp), dimension(3) :: q_j |
| 826 |
|
real ( kind = dp ), intent(out) :: r_sq |
| 827 |
< |
real( kind = dp ) :: d(3) |
| 828 |
< |
real( kind = dp ) :: d_old(3) |
| 829 |
< |
d(1:3) = q_i(1:3) - q_j(1:3) |
| 830 |
< |
d_old = d |
| 827 |
> |
real( kind = dp ) :: d(3), scaled(3) |
| 828 |
> |
integer i |
| 829 |
> |
|
| 830 |
> |
d(1:3) = q_j(1:3) - q_i(1:3) |
| 831 |
> |
|
| 832 |
|
! Wrap back into periodic box if necessary |
| 833 |
|
if ( SimUsesPBC() ) then |
| 834 |
|
|
| 835 |
< |
d(1:3) = d(1:3) - box(1:3) * sign(1.0_dp,d(1:3)) * & |
| 836 |
< |
int(abs(d(1:3)/box(1:3)) + 0.5_dp) |
| 835 |
> |
if( .not.boxIsOrthorhombic ) then |
| 836 |
> |
! calc the scaled coordinates. |
| 837 |
> |
|
| 838 |
> |
scaled = matmul(HmatInv, d) |
| 839 |
> |
|
| 840 |
> |
! wrap the scaled coordinates |
| 841 |
> |
|
| 842 |
> |
scaled = scaled - anint(scaled) |
| 843 |
> |
|
| 844 |
> |
|
| 845 |
> |
! calc the wrapped real coordinates from the wrapped scaled |
| 846 |
> |
! coordinates |
| 847 |
> |
|
| 848 |
> |
d = matmul(Hmat,scaled) |
| 849 |
> |
|
| 850 |
> |
else |
| 851 |
> |
! calc the scaled coordinates. |
| 852 |
> |
|
| 853 |
> |
do i = 1, 3 |
| 854 |
> |
scaled(i) = d(i) * HmatInv(i,i) |
| 855 |
> |
|
| 856 |
> |
! wrap the scaled coordinates |
| 857 |
> |
|
| 858 |
> |
scaled(i) = scaled(i) - anint(scaled(i)) |
| 859 |
> |
|
| 860 |
> |
! calc the wrapped real coordinates from the wrapped scaled |
| 861 |
> |
! coordinates |
| 862 |
> |
|
| 863 |
> |
d(i) = scaled(i)*Hmat(i,i) |
| 864 |
> |
enddo |
| 865 |
> |
endif |
| 866 |
|
|
| 867 |
|
endif |
| 868 |
+ |
|
| 869 |
|
r_sq = dot_product(d,d) |
| 870 |
< |
|
| 870 |
> |
|
| 871 |
|
end subroutine get_interatomic_vector |
| 872 |
< |
|
| 872 |
> |
|
| 873 |
|
subroutine check_initialization(error) |
| 874 |
|
integer, intent(out) :: error |
| 875 |
|
|
| 926 |
|
rf = 0.0_dp |
| 927 |
|
tau_Temp = 0.0_dp |
| 928 |
|
virial_Temp = 0.0_dp |
| 658 |
– |
|
| 929 |
|
end subroutine zero_work_arrays |
| 930 |
|
|
| 931 |
|
function skipThisPair(atom1, atom2) result(skip_it) |
| 969 |
|
#else |
| 970 |
|
unique_id_2 = atom2 |
| 971 |
|
#endif |
| 972 |
< |
|
| 972 |
> |
|
| 973 |
|
#ifdef IS_MPI |
| 974 |
|
!! this situation should only arise in MPI simulations |
| 975 |
|
if (unique_id_1 == unique_id_2) then |
| 979 |
|
|
| 980 |
|
!! this prevents us from doing the pair on multiple processors |
| 981 |
|
if (unique_id_1 < unique_id_2) then |
| 982 |
< |
if (mod(unique_id_1 + unique_id_2,2) == 0) skip_it = .true. |
| 983 |
< |
return |
| 982 |
> |
if (mod(unique_id_1 + unique_id_2,2) == 0) then |
| 983 |
> |
skip_it = .true. |
| 984 |
> |
return |
| 985 |
> |
endif |
| 986 |
|
else |
| 987 |
< |
if (mod(unique_id_1 + unique_id_2,2) == 1) skip_it = .true. |
| 988 |
< |
return |
| 987 |
> |
if (mod(unique_id_1 + unique_id_2,2) == 1) then |
| 988 |
> |
skip_it = .true. |
| 989 |
> |
return |
| 990 |
> |
endif |
| 991 |
|
endif |
| 992 |
|
#endif |
| 993 |
< |
|
| 993 |
> |
|
| 994 |
|
!! the rest of these situations can happen in all simulations: |
| 995 |
|
do i = 1, nExcludes_global |
| 996 |
|
if ((excludesGlobal(i) == unique_id_1) .or. & |
| 999 |
|
return |
| 1000 |
|
endif |
| 1001 |
|
enddo |
| 1002 |
< |
|
| 1002 |
> |
|
| 1003 |
|
do i = 1, nExcludes_local |
| 1004 |
|
if (excludesLocal(1,i) == unique_id_1) then |
| 1005 |
|
if (excludesLocal(2,i) == unique_id_2) then |
