| 4 |
|
|
| 5 |
|
!! @author Charles F. Vardeman II |
| 6 |
|
!! @author Matthew Meineke |
| 7 |
< |
!! @version $Id: do_Forces.F90,v 1.46 2004-01-13 23:01:43 gezelter Exp $, $Date: 2004-01-13 23:01:43 $, $Name: not supported by cvs2svn $, $Revision: 1.46 $ |
| 7 |
> |
!! @version $Id: do_Forces.F90,v 1.53 2004-05-01 18:52:38 tim Exp $, $Date: 2004-05-01 18:52:38 $, $Name: not supported by cvs2svn $, $Revision: 1.53 $ |
| 8 |
|
|
| 9 |
|
module do_Forces |
| 10 |
|
use force_globals |
| 55 |
|
logical, save :: SIM_requires_prepair_calc |
| 56 |
|
logical, save :: SIM_uses_directional_atoms |
| 57 |
|
logical, save :: SIM_uses_PBC |
| 58 |
+ |
logical, save :: SIM_uses_molecular_cutoffs |
| 59 |
|
|
| 60 |
|
real(kind=dp), save :: rlist, rlistsq |
| 61 |
|
|
| 161 |
|
SIM_requires_prepair_calc = SimRequiresPrepairCalc() |
| 162 |
|
SIM_uses_directional_atoms = SimUsesDirectionalAtoms() |
| 163 |
|
SIM_uses_PBC = SimUsesPBC() |
| 164 |
+ |
!SIM_uses_molecular_cutoffs = SimUsesMolecularCutoffs() |
| 165 |
|
|
| 166 |
|
haveSIMvariables = .true. |
| 167 |
|
|
| 262 |
|
if (nMatches .gt. 0) FF_uses_LJ = .true. |
| 263 |
|
|
| 264 |
|
call getMatchingElementList(atypes, "is_Charge", .true., nMatches, MatchList) |
| 265 |
< |
if (nMatches .gt. 0) FF_uses_charges = .true. |
| 266 |
< |
|
| 265 |
> |
if (nMatches .gt. 0) FF_uses_charges = .true. |
| 266 |
> |
|
| 267 |
|
call getMatchingElementList(atypes, "is_DP", .true., nMatches, MatchList) |
| 268 |
|
if (nMatches .gt. 0) FF_uses_dipoles = .true. |
| 269 |
|
|
| 279 |
|
|
| 280 |
|
!! Assume sanity (for the sake of argument) |
| 281 |
|
haveSaneForceField = .true. |
| 282 |
+ |
!! |
| 283 |
+ |
if (FF_uses_charges) then |
| 284 |
+ |
dielect = getDielect() |
| 285 |
+ |
call initialize_charge(dielect) |
| 286 |
+ |
endif |
| 287 |
|
|
| 288 |
+ |
|
| 289 |
|
!! check to make sure the FF_uses_RF setting makes sense |
| 290 |
|
|
| 291 |
|
if (FF_uses_dipoles) then |
| 370 |
|
|
| 371 |
|
!! Does force loop over i,j pairs. Calls do_pair to calculates forces. |
| 372 |
|
!-------------------------------------------------------------> |
| 373 |
< |
subroutine do_force_loop(q, A, u_l, f, t, tau, pot, do_pot_c, do_stress_c, & |
| 374 |
< |
error) |
| 373 |
> |
subroutine do_force_loop(q, qcom, A, u_l, f, t, tau, pot, & |
| 374 |
> |
do_pot_c, do_stress_c, error) |
| 375 |
|
!! Position array provided by C, dimensioned by getNlocal |
| 376 |
|
real ( kind = dp ), dimension(3,nLocal) :: q |
| 377 |
+ |
!! molecular center-of-mass position array |
| 378 |
+ |
real ( kind = dp ), dimension(3,nLocal) :: qcom |
| 379 |
|
!! Rotation Matrix for each long range particle in simulation. |
| 380 |
|
real( kind = dp), dimension(9,nLocal) :: A |
| 381 |
|
!! Unit vectors for dipoles (lab frame) |
| 401 |
|
logical :: update_nlist |
| 402 |
|
integer :: i, j, jbeg, jend, jnab |
| 403 |
|
integer :: nlist |
| 404 |
< |
real( kind = DP ) :: rijsq |
| 405 |
< |
real(kind=dp),dimension(3) :: d |
| 404 |
> |
real( kind = DP ) :: rijsq, rcijsq |
| 405 |
> |
real(kind=dp),dimension(3) :: d, dc |
| 406 |
|
real(kind=dp) :: rfpot, mu_i, virial |
| 407 |
|
integer :: me_i, me_j |
| 408 |
|
logical :: is_dp_i |
| 412 |
|
integer :: propPack_i, propPack_j |
| 413 |
|
|
| 414 |
|
real(kind=dp) :: listSkin = 1.0 |
| 415 |
< |
|
| 415 |
> |
|
| 416 |
|
!! initialize local variables |
| 417 |
< |
|
| 417 |
> |
|
| 418 |
|
#ifdef IS_MPI |
| 419 |
|
pot_local = 0.0_dp |
| 420 |
|
nrow = getNrow(plan_row) |
| 422 |
|
#else |
| 423 |
|
natoms = nlocal |
| 424 |
|
#endif |
| 425 |
< |
|
| 425 |
> |
|
| 426 |
|
call doReadyCheck(localError) |
| 427 |
|
if ( localError .ne. 0 ) then |
| 428 |
|
call handleError("do_force_loop", "Not Initialized") |
| 430 |
|
return |
| 431 |
|
end if |
| 432 |
|
call zero_work_arrays() |
| 433 |
< |
|
| 433 |
> |
|
| 434 |
|
do_pot = do_pot_c |
| 435 |
|
do_stress = do_stress_c |
| 436 |
< |
|
| 436 |
> |
|
| 437 |
|
! Gather all information needed by all force loops: |
| 438 |
|
|
| 439 |
|
#ifdef IS_MPI |
| 440 |
< |
|
| 440 |
> |
|
| 441 |
|
call gather(q,q_Row,plan_row3d) |
| 442 |
|
call gather(q,q_Col,plan_col3d) |
| 443 |
< |
|
| 443 |
> |
|
| 444 |
> |
if (SIM_uses_molecular_cutoffs) then |
| 445 |
> |
call gather(qcom,qcom_Row,plan_row3d) |
| 446 |
> |
call gather(qcom,qcom_Col,plan_col3d) |
| 447 |
> |
endif |
| 448 |
> |
|
| 449 |
|
if (FF_UsesDirectionalAtoms() .and. SIM_uses_directional_atoms) then |
| 450 |
|
call gather(u_l,u_l_Row,plan_row3d) |
| 451 |
|
call gather(u_l,u_l_Col,plan_col3d) |
| 455 |
|
endif |
| 456 |
|
|
| 457 |
|
#endif |
| 458 |
< |
|
| 459 |
< |
!! Begin force loop timing: |
| 458 |
> |
|
| 459 |
> |
!! Begin force loop timing: |
| 460 |
|
#ifdef PROFILE |
| 461 |
|
call cpu_time(forceTimeInitial) |
| 462 |
|
nloops = nloops + 1 |
| 463 |
|
#endif |
| 464 |
< |
|
| 464 |
> |
|
| 465 |
|
if (FF_RequiresPrepairCalc() .and. SIM_requires_prepair_calc) then |
| 466 |
|
!! See if we need to update neighbor lists |
| 467 |
< |
call checkNeighborList(nlocal, q, listSkin, update_nlist) |
| 467 |
> |
if (SIM_uses_molecular_cutoffs) then |
| 468 |
> |
call checkNeighborList(nlocal, qcom, listSkin, update_nlist) |
| 469 |
> |
else |
| 470 |
> |
call checkNeighborList(nlocal, q, listSkin, update_nlist) |
| 471 |
> |
endif |
| 472 |
|
!! if_mpi_gather_stuff_for_prepair |
| 473 |
|
!! do_prepair_loop_if_needed |
| 474 |
|
!! if_mpi_scatter_stuff_from_prepair |
| 475 |
|
!! if_mpi_gather_stuff_from_prepair_to_main_loop |
| 476 |
< |
|
| 477 |
< |
!--------------------PREFORCE LOOP----------->>>>>>>>>>>>>>>>>>>>>>>>>>> |
| 476 |
> |
|
| 477 |
> |
!--------------------PREFORCE LOOP----------->>>>>>>>>>>>>>>>>>>>>>>>>>> |
| 478 |
|
#ifdef IS_MPI |
| 460 |
– |
|
| 461 |
– |
if (update_nlist) then |
| 479 |
|
|
| 480 |
< |
!! save current configuration, construct neighbor list, |
| 464 |
< |
!! and calculate forces |
| 465 |
< |
call saveNeighborList(nlocal, q) |
| 466 |
< |
|
| 467 |
< |
neighborListSize = size(list) |
| 468 |
< |
nlist = 0 |
| 469 |
< |
|
| 470 |
< |
do i = 1, nrow |
| 471 |
< |
point(i) = nlist + 1 |
| 480 |
> |
if (update_nlist) then |
| 481 |
|
|
| 482 |
< |
prepair_inner: do j = 1, ncol |
| 482 |
> |
!! save current configuration, construct neighbor list, |
| 483 |
> |
!! and calculate forces |
| 484 |
> |
if (SIM_uses_molecular_cutoffs) then |
| 485 |
> |
call saveNeighborList(nlocal, qcom) |
| 486 |
> |
else |
| 487 |
> |
call saveNeighborList(nlocal, q) |
| 488 |
> |
endif |
| 489 |
> |
|
| 490 |
> |
neighborListSize = size(list) |
| 491 |
> |
nlist = 0 |
| 492 |
> |
|
| 493 |
> |
do i = 1, nrow |
| 494 |
> |
point(i) = nlist + 1 |
| 495 |
|
|
| 496 |
< |
if (skipThisPair(i,j)) cycle prepair_inner |
| 476 |
< |
|
| 477 |
< |
call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq) |
| 478 |
< |
|
| 479 |
< |
if (rijsq < rlistsq) then |
| 496 |
> |
prepair_inner: do j = 1, ncol |
| 497 |
|
|
| 498 |
< |
nlist = nlist + 1 |
| 498 |
> |
if (skipThisPair(i,j)) cycle prepair_inner |
| 499 |
|
|
| 500 |
< |
if (nlist > neighborListSize) then |
| 501 |
< |
call expandNeighborList(nlocal, listerror) |
| 502 |
< |
if (listerror /= 0) then |
| 503 |
< |
error = -1 |
| 504 |
< |
write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
| 505 |
< |
return |
| 489 |
< |
end if |
| 490 |
< |
neighborListSize = size(list) |
| 500 |
> |
if (SIM_uses_molecular_cutoffs) then |
| 501 |
> |
call get_interatomic_vector(qcom_Row(:,i), qcom_Col(:,j), & |
| 502 |
> |
dc, rcijsq) |
| 503 |
> |
else |
| 504 |
> |
call get_interatomic_vector(q_Row(:,i), q_Col(:,j), & |
| 505 |
> |
dc, rcijsq) |
| 506 |
|
endif |
| 507 |
|
|
| 508 |
< |
list(nlist) = j |
| 509 |
< |
call do_prepair(i, j, rijsq, d, do_pot, do_stress, u_l, A, f, t, pot_local) |
| 510 |
< |
endif |
| 511 |
< |
enddo prepair_inner |
| 512 |
< |
enddo |
| 513 |
< |
|
| 514 |
< |
point(nrow + 1) = nlist + 1 |
| 515 |
< |
|
| 516 |
< |
else !! (of update_check) |
| 517 |
< |
|
| 518 |
< |
! use the list to find the neighbors |
| 519 |
< |
do i = 1, nrow |
| 520 |
< |
JBEG = POINT(i) |
| 521 |
< |
JEND = POINT(i+1) - 1 |
| 522 |
< |
! check thiat molecule i has neighbors |
| 523 |
< |
if (jbeg .le. jend) then |
| 524 |
< |
|
| 525 |
< |
do jnab = jbeg, jend |
| 526 |
< |
j = list(jnab) |
| 527 |
< |
|
| 528 |
< |
call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq) |
| 529 |
< |
call do_prepair(i, j, rijsq, d, do_pot, do_stress, & |
| 530 |
< |
u_l, A, f, t, pot_local) |
| 531 |
< |
|
| 532 |
< |
enddo |
| 533 |
< |
endif |
| 534 |
< |
enddo |
| 535 |
< |
endif |
| 536 |
< |
|
| 537 |
< |
#else |
| 538 |
< |
|
| 539 |
< |
if (update_nlist) then |
| 508 |
> |
if (rcijsq < rlistsq) then |
| 509 |
> |
|
| 510 |
> |
nlist = nlist + 1 |
| 511 |
> |
|
| 512 |
> |
if (nlist > neighborListSize) then |
| 513 |
> |
call expandNeighborList(nlocal, listerror) |
| 514 |
> |
if (listerror /= 0) then |
| 515 |
> |
error = -1 |
| 516 |
> |
write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
| 517 |
> |
return |
| 518 |
> |
end if |
| 519 |
> |
neighborListSize = size(list) |
| 520 |
> |
endif |
| 521 |
> |
|
| 522 |
> |
list(nlist) = j |
| 523 |
> |
|
| 524 |
> |
if (SIM_uses_molecular_cutoffs) then |
| 525 |
> |
! since the simulation distances were in molecular COMs: |
| 526 |
> |
call get_interatomic_vector(q_Row(:,i), q_Col(:,j), & |
| 527 |
> |
d, rijsq) |
| 528 |
> |
else |
| 529 |
> |
d(1:3) = dc(1:3) |
| 530 |
> |
rijsq = rcijsq |
| 531 |
> |
endif |
| 532 |
> |
|
| 533 |
> |
call do_prepair(i, j, rijsq, d, rcijsq, dc, & |
| 534 |
> |
do_pot, do_stress, u_l, A, f, t, pot_local) |
| 535 |
> |
endif |
| 536 |
> |
enddo prepair_inner |
| 537 |
> |
enddo |
| 538 |
> |
|
| 539 |
> |
point(nrow + 1) = nlist + 1 |
| 540 |
> |
|
| 541 |
> |
else !! (of update_check) |
| 542 |
> |
|
| 543 |
> |
! use the list to find the neighbors |
| 544 |
> |
do i = 1, nrow |
| 545 |
> |
JBEG = POINT(i) |
| 546 |
> |
JEND = POINT(i+1) - 1 |
| 547 |
> |
! check thiat molecule i has neighbors |
| 548 |
> |
if (jbeg .le. jend) then |
| 549 |
> |
|
| 550 |
> |
do jnab = jbeg, jend |
| 551 |
> |
j = list(jnab) |
| 552 |
> |
|
| 553 |
> |
call get_interatomic_vector(q_Row(:,i), q_Col(:,j), & |
| 554 |
> |
d, rijsq) |
| 555 |
> |
if (SIM_uses_molecular_cutoffs) then |
| 556 |
> |
call get_interatomic_vector(qcom_Row(:,i),qcom_Col(:,j),& |
| 557 |
> |
dc, rcijsq) |
| 558 |
> |
else |
| 559 |
> |
dc(1:3) = d(1:3) |
| 560 |
> |
rcijsq = rijsq |
| 561 |
> |
endif |
| 562 |
> |
|
| 563 |
> |
call do_prepair(i, j, rijsq, d, rcijsq, dc, & |
| 564 |
> |
do_pot, do_stress, u_l, A, f, t, pot_local) |
| 565 |
> |
|
| 566 |
> |
enddo |
| 567 |
> |
endif |
| 568 |
> |
enddo |
| 569 |
> |
endif |
| 570 |
|
|
| 571 |
< |
! save current configuration, contruct neighbor list, |
| 527 |
< |
! and calculate forces |
| 528 |
< |
call saveNeighborList(natoms, q) |
| 571 |
> |
#else |
| 572 |
|
|
| 573 |
< |
neighborListSize = size(list) |
| 531 |
< |
|
| 532 |
< |
nlist = 0 |
| 533 |
< |
|
| 534 |
< |
do i = 1, natoms-1 |
| 535 |
< |
point(i) = nlist + 1 |
| 573 |
> |
if (update_nlist) then |
| 574 |
|
|
| 575 |
< |
prepair_inner: do j = i+1, natoms |
| 575 |
> |
! save current configuration, contruct neighbor list, |
| 576 |
> |
! and calculate forces |
| 577 |
> |
call saveNeighborList(natoms, q) |
| 578 |
> |
|
| 579 |
> |
neighborListSize = size(list) |
| 580 |
> |
|
| 581 |
> |
nlist = 0 |
| 582 |
> |
|
| 583 |
> |
do i = 1, natoms-1 |
| 584 |
> |
point(i) = nlist + 1 |
| 585 |
|
|
| 586 |
< |
if (skipThisPair(i,j)) cycle prepair_inner |
| 540 |
< |
|
| 541 |
< |
call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) |
| 542 |
< |
|
| 543 |
< |
|
| 544 |
< |
if (rijsq < rlistsq) then |
| 545 |
< |
|
| 546 |
< |
|
| 547 |
< |
nlist = nlist + 1 |
| 548 |
< |
|
| 549 |
< |
if (nlist > neighborListSize) then |
| 550 |
< |
call expandNeighborList(natoms, listerror) |
| 551 |
< |
if (listerror /= 0) then |
| 552 |
< |
error = -1 |
| 553 |
< |
write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
| 554 |
< |
return |
| 555 |
< |
end if |
| 556 |
< |
neighborListSize = size(list) |
| 557 |
< |
endif |
| 586 |
> |
prepair_inner: do j = i+1, natoms |
| 587 |
|
|
| 588 |
< |
list(nlist) = j |
| 588 |
> |
if (skipThisPair(i,j)) cycle prepair_inner |
| 589 |
|
|
| 590 |
< |
call do_prepair(i, j, rijsq, d, do_pot, do_stress, & |
| 591 |
< |
u_l, A, f, t, pot) |
| 590 |
> |
if (SIM_uses_molecular_cutoffs) then |
| 591 |
> |
call get_interatomic_vector(qcom(:,i), qcom(:,j), & |
| 592 |
> |
dc, rcijsq) |
| 593 |
> |
else |
| 594 |
> |
call get_interatomic_vector(q(:,i), q(:,j), dc, rcijsq) |
| 595 |
> |
endif |
| 596 |
> |
|
| 597 |
> |
if (rcijsq < rlistsq) then |
| 598 |
> |
|
| 599 |
> |
nlist = nlist + 1 |
| 600 |
> |
|
| 601 |
> |
if (nlist > neighborListSize) then |
| 602 |
> |
call expandNeighborList(natoms, listerror) |
| 603 |
> |
if (listerror /= 0) then |
| 604 |
> |
error = -1 |
| 605 |
> |
write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
| 606 |
> |
return |
| 607 |
> |
end if |
| 608 |
> |
neighborListSize = size(list) |
| 609 |
> |
endif |
| 610 |
> |
|
| 611 |
> |
list(nlist) = j |
| 612 |
> |
|
| 613 |
> |
|
| 614 |
> |
if (SIM_uses_molecular_cutoffs) then |
| 615 |
> |
! since the simulation distances were in molecular COMs: |
| 616 |
> |
call get_interatomic_vector(q(:,i), q(:,j), & |
| 617 |
> |
d, rijsq) |
| 618 |
> |
else |
| 619 |
> |
dc(1:3) = d(1:3) |
| 620 |
> |
rcijsq = rijsq |
| 621 |
> |
endif |
| 622 |
> |
|
| 623 |
> |
call do_prepair(i, j, rijsq, d, rcijsq, dc, & |
| 624 |
> |
do_pot, do_stress, u_l, A, f, t, pot) |
| 625 |
> |
|
| 626 |
> |
endif |
| 627 |
> |
enddo prepair_inner |
| 628 |
> |
enddo |
| 629 |
> |
|
| 630 |
> |
point(natoms) = nlist + 1 |
| 631 |
> |
|
| 632 |
> |
else !! (update) |
| 633 |
> |
|
| 634 |
> |
! use the list to find the neighbors |
| 635 |
> |
do i = 1, natoms-1 |
| 636 |
> |
JBEG = POINT(i) |
| 637 |
> |
JEND = POINT(i+1) - 1 |
| 638 |
> |
! check thiat molecule i has neighbors |
| 639 |
> |
if (jbeg .le. jend) then |
| 640 |
|
|
| 641 |
+ |
do jnab = jbeg, jend |
| 642 |
+ |
j = list(jnab) |
| 643 |
+ |
|
| 644 |
+ |
call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) |
| 645 |
+ |
if (SIM_uses_molecular_cutoffs) then |
| 646 |
+ |
call get_interatomic_vector(qcom(:,i), qcom(:,j), & |
| 647 |
+ |
dc, rcijsq) |
| 648 |
+ |
else |
| 649 |
+ |
dc(1:3) = d(1:3) |
| 650 |
+ |
rcijsq = rijsq |
| 651 |
+ |
endif |
| 652 |
+ |
|
| 653 |
+ |
call do_prepair(i, j, rijsq, d, rcijsq, dc, & |
| 654 |
+ |
do_pot, do_stress, u_l, A, f, t, pot) |
| 655 |
+ |
|
| 656 |
+ |
enddo |
| 657 |
|
endif |
| 658 |
< |
enddo prepair_inner |
| 659 |
< |
enddo |
| 567 |
< |
|
| 568 |
< |
point(natoms) = nlist + 1 |
| 569 |
< |
|
| 570 |
< |
else !! (update) |
| 571 |
< |
|
| 572 |
< |
! use the list to find the neighbors |
| 573 |
< |
do i = 1, natoms-1 |
| 574 |
< |
JBEG = POINT(i) |
| 575 |
< |
JEND = POINT(i+1) - 1 |
| 576 |
< |
! check thiat molecule i has neighbors |
| 577 |
< |
if (jbeg .le. jend) then |
| 578 |
< |
|
| 579 |
< |
do jnab = jbeg, jend |
| 580 |
< |
j = list(jnab) |
| 581 |
< |
|
| 582 |
< |
call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) |
| 583 |
< |
call do_prepair(i, j, rijsq, d, do_pot, do_stress, & |
| 584 |
< |
u_l, A, f, t, pot) |
| 585 |
< |
|
| 586 |
< |
enddo |
| 587 |
< |
endif |
| 588 |
< |
enddo |
| 589 |
< |
endif |
| 658 |
> |
enddo |
| 659 |
> |
endif |
| 660 |
|
#endif |
| 661 |
< |
!! Do rest of preforce calculations |
| 662 |
< |
!! do necessary preforce calculations |
| 663 |
< |
call do_preforce(nlocal,pot) |
| 664 |
< |
! we have already updated the neighbor list set it to false... |
| 665 |
< |
update_nlist = .false. |
| 661 |
> |
!! Do rest of preforce calculations |
| 662 |
> |
!! do necessary preforce calculations |
| 663 |
> |
call do_preforce(nlocal,pot) |
| 664 |
> |
! we have already updated the neighbor list set it to false... |
| 665 |
> |
update_nlist = .false. |
| 666 |
|
else |
| 667 |
|
!! See if we need to update neighbor lists for non pre-pair |
| 668 |
|
call checkNeighborList(nlocal, q, listSkin, update_nlist) |
| 669 |
|
endif |
| 670 |
< |
|
| 671 |
< |
|
| 672 |
< |
|
| 603 |
< |
|
| 604 |
< |
|
| 605 |
< |
!---------------------------------MAIN Pair LOOP->>>>>>>>>>>>>>>>>>>>>>>>>>>> |
| 606 |
< |
|
| 607 |
< |
|
| 608 |
< |
|
| 609 |
< |
|
| 610 |
< |
|
| 670 |
> |
|
| 671 |
> |
!---------------------------------MAIN Pair LOOP->>>>>>>>>>>>> |
| 672 |
> |
|
| 673 |
|
#ifdef IS_MPI |
| 674 |
|
|
| 675 |
|
if (update_nlist) then |
| 681 |
|
nlist = 0 |
| 682 |
|
|
| 683 |
|
do i = 1, nrow |
| 684 |
< |
|
| 684 |
> |
|
| 685 |
|
point(i) = nlist + 1 |
| 686 |
|
|
| 687 |
|
inner: do j = 1, ncol |
| 688 |
|
|
| 689 |
|
if (skipThisPair(i,j)) cycle inner |
| 690 |
|
|
| 691 |
< |
call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq) |
| 691 |
> |
if (SIM_uses_molecular_cutoffs) then |
| 692 |
> |
call get_interatomic_vector(qcom_Row(:,i), qcom_Col(:,j), & |
| 693 |
> |
dc, rcijsq) |
| 694 |
> |
else |
| 695 |
> |
call get_interatomic_vector(q_Row(:,i), q_Col(:,j), & |
| 696 |
> |
dc, rcijsq) |
| 697 |
> |
endif |
| 698 |
|
|
| 699 |
< |
if (rijsq < rlistsq) then |
| 699 |
> |
if (rcijsq < rlistsq) then |
| 700 |
|
|
| 701 |
|
nlist = nlist + 1 |
| 702 |
|
|
| 711 |
|
endif |
| 712 |
|
|
| 713 |
|
list(nlist) = j |
| 646 |
– |
|
| 647 |
– |
call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
| 648 |
– |
u_l, A, f, t, pot_local) |
| 714 |
|
|
| 715 |
+ |
if (SIM_uses_molecular_cutoffs) then |
| 716 |
+ |
call get_interatomic_vector(q_Row(:,i), q_Col(:,j), & |
| 717 |
+ |
d, rijsq) |
| 718 |
+ |
else |
| 719 |
+ |
d(1:3) = dc(1:3) |
| 720 |
+ |
rijsq = rcijsq |
| 721 |
+ |
endif |
| 722 |
+ |
|
| 723 |
+ |
call do_pair(i, j, rijsq, d, rcijsq, dc, mfact, & |
| 724 |
+ |
do_pot, do_stress, u_l, A, f, t, pot_local) |
| 725 |
+ |
|
| 726 |
|
endif |
| 727 |
|
enddo inner |
| 728 |
|
enddo |
| 729 |
< |
|
| 729 |
> |
|
| 730 |
|
point(nrow + 1) = nlist + 1 |
| 731 |
|
|
| 732 |
|
else !! (of update_check) |
| 733 |
< |
|
| 733 |
> |
|
| 734 |
|
! use the list to find the neighbors |
| 735 |
|
do i = 1, nrow |
| 736 |
|
JBEG = POINT(i) |
| 740 |
|
|
| 741 |
|
do jnab = jbeg, jend |
| 742 |
|
j = list(jnab) |
| 743 |
< |
|
| 743 |
> |
|
| 744 |
|
call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq) |
| 745 |
< |
call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
| 746 |
< |
u_l, A, f, t, pot_local) |
| 747 |
< |
|
| 745 |
> |
if (SIM_uses_molecular_cutoffs) then |
| 746 |
> |
call get_interatomic_vector(qcom_Row(:,i), qcom_Col(:,j), & |
| 747 |
> |
dc, rcijsq) |
| 748 |
> |
else |
| 749 |
> |
dc(1:3) = d(1:3) |
| 750 |
> |
rcijsq = rijsq |
| 751 |
> |
endif |
| 752 |
> |
|
| 753 |
> |
call do_pair(i, j, rijsq, d, rcijsq, dc, mfact, & |
| 754 |
> |
do_pot, do_stress, u_l, A, f, t, pot_local) |
| 755 |
> |
|
| 756 |
|
enddo |
| 757 |
|
endif |
| 758 |
|
enddo |
| 761 |
|
#else |
| 762 |
|
|
| 763 |
|
if (update_nlist) then |
| 764 |
< |
|
| 764 |
> |
|
| 765 |
|
! save current configuration, contruct neighbor list, |
| 766 |
|
! and calculate forces |
| 767 |
|
call saveNeighborList(natoms, q) |
| 768 |
|
|
| 769 |
|
neighborListSize = size(list) |
| 770 |
< |
|
| 770 |
> |
|
| 771 |
|
nlist = 0 |
| 772 |
|
|
| 773 |
|
do i = 1, natoms-1 |
| 776 |
|
inner: do j = i+1, natoms |
| 777 |
|
|
| 778 |
|
if (skipThisPair(i,j)) cycle inner |
| 779 |
< |
|
| 780 |
< |
call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) |
| 781 |
< |
|
| 782 |
< |
|
| 783 |
< |
if (rijsq < rlistsq) then |
| 779 |
> |
|
| 780 |
> |
if (SIM_uses_molecular_cutoffs) then |
| 781 |
> |
call get_interatomic_vector(qcom(:,i), qcom(:,j), & |
| 782 |
> |
dc, rcijsq) |
| 783 |
> |
else |
| 784 |
> |
call get_interatomic_vector(q(:,i), q(:,j), & |
| 785 |
> |
dc, rcijsq) |
| 786 |
> |
endif |
| 787 |
> |
|
| 788 |
> |
if (rcijsq < rlistsq) then |
| 789 |
|
|
| 790 |
|
nlist = nlist + 1 |
| 791 |
< |
|
| 791 |
> |
|
| 792 |
|
if (nlist > neighborListSize) then |
| 793 |
|
call expandNeighborList(natoms, listerror) |
| 794 |
|
if (listerror /= 0) then |
| 801 |
|
|
| 802 |
|
list(nlist) = j |
| 803 |
|
|
| 804 |
< |
call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
| 805 |
< |
u_l, A, f, t, pot) |
| 804 |
> |
if (SIM_uses_molecular_cutoffs) then |
| 805 |
> |
call get_interatomic_vector(q(:,i), q(:,j), & |
| 806 |
> |
d, rijsq) |
| 807 |
> |
else |
| 808 |
> |
d(1:3) = dc(1:3) |
| 809 |
> |
rijsq = rcijsq |
| 810 |
> |
endif |
| 811 |
|
|
| 812 |
+ |
call do_pair(i, j, rijsq, d, rcijsq, dc, mfact, & |
| 813 |
+ |
do_pot, do_stress, u_l, A, f, t, pot) |
| 814 |
+ |
|
| 815 |
|
endif |
| 816 |
|
enddo inner |
| 817 |
|
enddo |
| 830 |
|
do jnab = jbeg, jend |
| 831 |
|
j = list(jnab) |
| 832 |
|
|
| 736 |
– |
call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) |
| 737 |
– |
call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
| 738 |
– |
u_l, A, f, t, pot) |
| 833 |
|
|
| 834 |
+ |
call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) |
| 835 |
+ |
if (SIM_uses_molecular_cutoffs) then |
| 836 |
+ |
call get_interatomic_vector(qcom(:,i), qcom(:,j), & |
| 837 |
+ |
dc, rcijsq) |
| 838 |
+ |
else |
| 839 |
+ |
dc(1:3) = d(1:3) |
| 840 |
+ |
rcijsq = rijsq |
| 841 |
+ |
endif |
| 842 |
+ |
|
| 843 |
+ |
call do_pair(i, j, rijsq, d, rcijsq, dc, mfact, & |
| 844 |
+ |
do_pot, do_stress, u_l, A, f, t, pot) |
| 845 |
+ |
|
| 846 |
|
enddo |
| 847 |
|
endif |
| 848 |
|
enddo |
| 851 |
|
#endif |
| 852 |
|
|
| 853 |
|
! phew, done with main loop. |
| 854 |
< |
|
| 855 |
< |
!! Do timing |
| 854 |
> |
|
| 855 |
> |
!! Do timing |
| 856 |
|
#ifdef PROFILE |
| 857 |
|
call cpu_time(forceTimeFinal) |
| 858 |
|
forceTime = forceTime + forceTimeFinal - forceTimeInitial |
| 859 |
|
#endif |
| 860 |
< |
|
| 861 |
< |
|
| 860 |
> |
|
| 861 |
> |
|
| 862 |
|
#ifdef IS_MPI |
| 863 |
|
!!distribute forces |
| 864 |
< |
|
| 864 |
> |
|
| 865 |
|
f_temp = 0.0_dp |
| 866 |
|
call scatter(f_Row,f_temp,plan_row3d) |
| 867 |
|
do i = 1,nlocal |
| 868 |
|
f(1:3,i) = f(1:3,i) + f_temp(1:3,i) |
| 869 |
|
end do |
| 870 |
< |
|
| 870 |
> |
|
| 871 |
|
f_temp = 0.0_dp |
| 872 |
|
call scatter(f_Col,f_temp,plan_col3d) |
| 873 |
|
do i = 1,nlocal |
| 891 |
|
if (do_pot) then |
| 892 |
|
! scatter/gather pot_row into the members of my column |
| 893 |
|
call scatter(pot_Row, pot_Temp, plan_row) |
| 894 |
< |
|
| 894 |
> |
|
| 895 |
|
! scatter/gather pot_local into all other procs |
| 896 |
|
! add resultant to get total pot |
| 897 |
|
do i = 1, nlocal |
| 899 |
|
enddo |
| 900 |
|
|
| 901 |
|
pot_Temp = 0.0_DP |
| 902 |
< |
|
| 902 |
> |
|
| 903 |
|
call scatter(pot_Col, pot_Temp, plan_col) |
| 904 |
|
do i = 1, nlocal |
| 905 |
|
pot_local = pot_local + pot_Temp(i) |
| 906 |
|
enddo |
| 907 |
|
|
| 908 |
< |
endif |
| 908 |
> |
endif |
| 909 |
|
#endif |
| 910 |
< |
|
| 910 |
> |
|
| 911 |
|
if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then |
| 912 |
|
|
| 913 |
|
if (FF_uses_RF .and. SIM_uses_RF) then |
| 921 |
|
#endif |
| 922 |
|
|
| 923 |
|
do i = 1, nLocal |
| 924 |
< |
|
| 924 |
> |
|
| 925 |
|
rfpot = 0.0_DP |
| 926 |
|
#ifdef IS_MPI |
| 927 |
|
me_i = atid_row(i) |
| 928 |
|
#else |
| 929 |
|
me_i = atid(i) |
| 930 |
|
#endif |
| 931 |
< |
|
| 931 |
> |
|
| 932 |
|
if (PropertyMap(me_i)%is_DP) then |
| 933 |
< |
|
| 933 |
> |
|
| 934 |
|
mu_i = PropertyMap(me_i)%dipole_moment |
| 935 |
< |
|
| 935 |
> |
|
| 936 |
|
!! The reaction field needs to include a self contribution |
| 937 |
|
!! to the field: |
| 938 |
|
call accumulate_self_rf(i, mu_i, u_l) |
| 949 |
|
enddo |
| 950 |
|
endif |
| 951 |
|
endif |
| 952 |
< |
|
| 953 |
< |
|
| 952 |
> |
|
| 953 |
> |
|
| 954 |
|
#ifdef IS_MPI |
| 955 |
< |
|
| 955 |
> |
|
| 956 |
|
if (do_pot) then |
| 957 |
|
pot = pot + pot_local |
| 958 |
|
!! we assume the c code will do the allreduce to get the total potential |
| 959 |
|
!! we could do it right here if we needed to... |
| 960 |
|
endif |
| 961 |
< |
|
| 961 |
> |
|
| 962 |
|
if (do_stress) then |
| 963 |
< |
call mpi_allreduce(tau_Temp, tau, 9,mpi_double_precision,mpi_sum, & |
| 963 |
> |
call mpi_allreduce(tau_Temp, tau, 9,mpi_double_precision,mpi_sum, & |
| 964 |
|
mpi_comm_world,mpi_err) |
| 965 |
|
call mpi_allreduce(virial_Temp, virial,1,mpi_double_precision,mpi_sum, & |
| 966 |
|
mpi_comm_world,mpi_err) |
| 967 |
|
endif |
| 968 |
< |
|
| 968 |
> |
|
| 969 |
|
#else |
| 970 |
< |
|
| 970 |
> |
|
| 971 |
|
if (do_stress) then |
| 972 |
|
tau = tau_Temp |
| 973 |
|
virial = virial_Temp |
| 976 |
|
#endif |
| 977 |
|
|
| 978 |
|
|
| 873 |
– |
|
| 979 |
|
end subroutine do_force_loop |
| 980 |
+ |
|
| 981 |
+ |
subroutine do_pair(i, j, rijsq, d, rcijsq, dc, mfact, do_pot, do_stress, & |
| 982 |
+ |
u_l, A, f, t, pot) |
| 983 |
|
|
| 876 |
– |
subroutine do_pair(i, j, rijsq, d, do_pot, do_stress, u_l, A, f, t, pot) |
| 877 |
– |
|
| 984 |
|
real( kind = dp ) :: pot |
| 985 |
+ |
real( kind = dp ), dimension(nLocal) :: mfact |
| 986 |
|
real( kind = dp ), dimension(3,nLocal) :: u_l |
| 987 |
< |
real (kind=dp), dimension(9,nLocal) :: A |
| 988 |
< |
real (kind=dp), dimension(3,nLocal) :: f |
| 989 |
< |
real (kind=dp), dimension(3,nLocal) :: t |
| 987 |
> |
real( kind = dp ), dimension(9,nLocal) :: A |
| 988 |
> |
real( kind = dp ), dimension(3,nLocal) :: f |
| 989 |
> |
real( kind = dp ), dimension(3,nLocal) :: t |
| 990 |
|
|
| 991 |
|
logical, intent(inout) :: do_pot, do_stress |
| 992 |
|
integer, intent(in) :: i, j |
| 993 |
< |
real ( kind = dp ), intent(inout) :: rijsq |
| 994 |
< |
real ( kind = dp ) :: r |
| 995 |
< |
real ( kind = dp ), intent(inout) :: d(3) |
| 996 |
< |
logical :: is_LJ_i, is_LJ_j |
| 997 |
< |
logical :: is_DP_i, is_DP_j |
| 891 |
< |
logical :: is_GB_i, is_GB_j |
| 892 |
< |
logical :: is_EAM_i,is_EAM_j |
| 893 |
< |
logical :: is_Sticky_i, is_Sticky_j |
| 894 |
< |
integer :: me_i, me_j |
| 895 |
< |
integer :: propPack_i |
| 896 |
< |
integer :: propPack_j |
| 993 |
> |
real ( kind = dp ), intent(inout) :: rijsq, rcijsq |
| 994 |
> |
real ( kind = dp ) :: r, rc |
| 995 |
> |
real ( kind = dp ), intent(inout) :: d(3), dc(3) |
| 996 |
> |
integer :: me_i, me_j |
| 997 |
> |
|
| 998 |
|
r = sqrt(rijsq) |
| 999 |
+ |
if (SIM_uses_molecular_cutoffs) then |
| 1000 |
+ |
rc = sqrt(rcijsq) |
| 1001 |
+ |
else |
| 1002 |
+ |
rc = r |
| 1003 |
+ |
endif |
| 1004 |
|
|
| 1005 |
+ |
|
| 1006 |
|
#ifdef IS_MPI |
| 1007 |
|
if (tagRow(i) .eq. tagColumn(j)) then |
| 1008 |
|
write(0,*) 'do_pair is doing', i , j, tagRow(i), tagColumn(j) |
| 1009 |
|
endif |
| 903 |
– |
|
| 1010 |
|
me_i = atid_row(i) |
| 1011 |
|
me_j = atid_col(j) |
| 906 |
– |
|
| 1012 |
|
#else |
| 908 |
– |
|
| 1013 |
|
me_i = atid(i) |
| 1014 |
|
me_j = atid(j) |
| 911 |
– |
|
| 1015 |
|
#endif |
| 1016 |
|
|
| 1017 |
|
if (FF_uses_LJ .and. SIM_uses_LJ) then |
| 1018 |
< |
|
| 1019 |
< |
if ( PropertyMap(me_i)%is_LJ .and. PropertyMap(me_j)%is_LJ ) & |
| 1020 |
< |
call do_lj_pair(i, j, d, r, rijsq, pot, f, do_pot, do_stress) |
| 1021 |
< |
|
| 1018 |
> |
|
| 1019 |
> |
if ( PropertyMap(me_i)%is_LJ .and. PropertyMap(me_j)%is_LJ ) then |
| 1020 |
> |
call do_lj_pair(i, j, d, r, rijsq, pot, f, do_pot, do_stress) |
| 1021 |
> |
endif |
| 1022 |
> |
|
| 1023 |
|
endif |
| 1024 |
< |
|
| 1024 |
> |
|
| 1025 |
> |
if (FF_uses_charges .and. SIM_uses_charges) then |
| 1026 |
> |
|
| 1027 |
> |
if (PropertyMap(me_i)%is_Charge .and. PropertyMap(me_j)%is_Charge) then |
| 1028 |
> |
call do_charge_pair(i, j, d, r, rijsq, dc, rc, rcijsq, mfact, & |
| 1029 |
> |
pot, f, do_pot, do_stress, SIM_uses_molecular_cutoffs) |
| 1030 |
> |
endif |
| 1031 |
> |
|
| 1032 |
> |
endif |
| 1033 |
> |
|
| 1034 |
|
if (FF_uses_dipoles .and. SIM_uses_dipoles) then |
| 1035 |
|
|
| 1036 |
|
if ( PropertyMap(me_i)%is_DP .and. PropertyMap(me_j)%is_DP) then |
| 1039 |
|
if (FF_uses_RF .and. SIM_uses_RF) then |
| 1040 |
|
call accumulate_rf(i, j, r, u_l) |
| 1041 |
|
call rf_correct_forces(i, j, d, r, u_l, f, do_stress) |
| 1042 |
< |
endif |
| 930 |
< |
|
| 1042 |
> |
endif |
| 1043 |
|
endif |
| 1044 |
+ |
|
| 1045 |
|
endif |
| 1046 |
|
|
| 1047 |
|
if (FF_uses_Sticky .and. SIM_uses_sticky) then |
| 1050 |
|
call do_sticky_pair(i, j, d, r, rijsq, A, pot, f, t, & |
| 1051 |
|
do_pot, do_stress) |
| 1052 |
|
endif |
| 1053 |
+ |
|
| 1054 |
|
endif |
| 1055 |
|
|
| 1056 |
|
|
| 1062 |
|
endif |
| 1063 |
|
|
| 1064 |
|
endif |
| 1065 |
< |
|
| 1065 |
> |
|
| 1066 |
> |
if (FF_uses_EAM .and. SIM_uses_EAM) then |
| 1067 |
> |
|
| 1068 |
> |
if ( PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) then |
| 1069 |
> |
call do_eam_pair(i, j, d, r, rijsq, pot, f, do_pot, do_stress) |
| 1070 |
> |
endif |
| 1071 |
> |
|
| 1072 |
> |
endif |
| 1073 |
|
|
| 953 |
– |
|
| 954 |
– |
if (FF_uses_EAM .and. SIM_uses_EAM) then |
| 955 |
– |
|
| 956 |
– |
if ( PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) then |
| 957 |
– |
call do_eam_pair(i, j, d, r, rijsq, pot, f, do_pot, do_stress) |
| 958 |
– |
endif |
| 959 |
– |
|
| 960 |
– |
endif |
| 961 |
– |
|
| 1074 |
|
end subroutine do_pair |
| 1075 |
|
|
| 1076 |
|
|
| 1077 |
|
|
| 1078 |
< |
subroutine do_prepair(i, j, rijsq, d, do_pot, do_stress, u_l, A, f, t, pot) |
| 1078 |
> |
subroutine do_prepair(i, j, rijsq, d, rcijsq, dc, & |
| 1079 |
> |
do_pot, do_stress, u_l, A, f, t, pot) |
| 1080 |
|
real( kind = dp ) :: pot |
| 1081 |
|
real( kind = dp ), dimension(3,nLocal) :: u_l |
| 1082 |
|
real (kind=dp), dimension(9,nLocal) :: A |
| 1085 |
|
|
| 1086 |
|
logical, intent(inout) :: do_pot, do_stress |
| 1087 |
|
integer, intent(in) :: i, j |
| 1088 |
< |
real ( kind = dp ), intent(inout) :: rijsq |
| 1089 |
< |
real ( kind = dp ) :: r |
| 1090 |
< |
real ( kind = dp ), intent(inout) :: d(3) |
| 1088 |
> |
real ( kind = dp ), intent(inout) :: rijsq, rcijsq |
| 1089 |
> |
real ( kind = dp ) :: r, rc |
| 1090 |
> |
real ( kind = dp ), intent(inout) :: d(3), dc(3) |
| 1091 |
|
|
| 1092 |
|
logical :: is_EAM_i, is_EAM_j |
| 1093 |
|
|
| 1094 |
|
integer :: me_i, me_j |
| 1095 |
|
|
| 1096 |
< |
r = sqrt(rijsq) |
| 1096 |
> |
|
| 1097 |
> |
r = sqrt(rijsq) |
| 1098 |
> |
if (SIM_uses_molecular_cutoffs) then |
| 1099 |
> |
rc = sqrt(rcijsq) |
| 1100 |
> |
else |
| 1101 |
> |
rc = r |
| 1102 |
> |
endif |
| 1103 |
|
|
| 1104 |
|
|
| 1105 |
|
#ifdef IS_MPI |
| 1129 |
|
|
| 1130 |
|
|
| 1131 |
|
|
| 1132 |
< |
subroutine do_preforce(nlocal,pot) |
| 1133 |
< |
integer :: nlocal |
| 1134 |
< |
real( kind = dp ) :: pot |
| 1135 |
< |
|
| 1136 |
< |
if (FF_uses_EAM .and. SIM_uses_EAM) then |
| 1137 |
< |
call calc_EAM_preforce_Frho(nlocal,pot) |
| 1138 |
< |
endif |
| 1139 |
< |
|
| 1140 |
< |
|
| 1141 |
< |
end subroutine do_preforce |
| 1023 |
< |
|
| 1024 |
< |
|
| 1025 |
< |
subroutine get_interatomic_vector(q_i, q_j, d, r_sq) |
| 1026 |
< |
|
| 1027 |
< |
real (kind = dp), dimension(3) :: q_i |
| 1028 |
< |
real (kind = dp), dimension(3) :: q_j |
| 1029 |
< |
real ( kind = dp ), intent(out) :: r_sq |
| 1030 |
< |
real( kind = dp ) :: d(3), scaled(3) |
| 1031 |
< |
integer i |
| 1032 |
< |
|
| 1033 |
< |
d(1:3) = q_j(1:3) - q_i(1:3) |
| 1034 |
< |
|
| 1035 |
< |
! Wrap back into periodic box if necessary |
| 1036 |
< |
if ( SIM_uses_PBC ) then |
| 1037 |
< |
|
| 1038 |
< |
if( .not.boxIsOrthorhombic ) then |
| 1039 |
< |
! calc the scaled coordinates. |
| 1040 |
< |
|
| 1041 |
< |
scaled = matmul(HmatInv, d) |
| 1042 |
< |
|
| 1043 |
< |
! wrap the scaled coordinates |
| 1044 |
< |
|
| 1045 |
< |
scaled = scaled - anint(scaled) |
| 1046 |
< |
|
| 1047 |
< |
|
| 1048 |
< |
! calc the wrapped real coordinates from the wrapped scaled |
| 1049 |
< |
! coordinates |
| 1050 |
< |
|
| 1051 |
< |
d = matmul(Hmat,scaled) |
| 1052 |
< |
|
| 1053 |
< |
else |
| 1054 |
< |
! calc the scaled coordinates. |
| 1055 |
< |
|
| 1056 |
< |
do i = 1, 3 |
| 1057 |
< |
scaled(i) = d(i) * HmatInv(i,i) |
| 1058 |
< |
|
| 1059 |
< |
! wrap the scaled coordinates |
| 1060 |
< |
|
| 1061 |
< |
scaled(i) = scaled(i) - anint(scaled(i)) |
| 1062 |
< |
|
| 1063 |
< |
! calc the wrapped real coordinates from the wrapped scaled |
| 1064 |
< |
! coordinates |
| 1065 |
< |
|
| 1066 |
< |
d(i) = scaled(i)*Hmat(i,i) |
| 1067 |
< |
enddo |
| 1068 |
< |
endif |
| 1069 |
< |
|
| 1070 |
< |
endif |
| 1071 |
< |
|
| 1072 |
< |
r_sq = dot_product(d,d) |
| 1073 |
< |
|
| 1074 |
< |
end subroutine get_interatomic_vector |
| 1075 |
< |
|
| 1076 |
< |
subroutine zero_work_arrays() |
| 1077 |
< |
|
| 1078 |
< |
#ifdef IS_MPI |
| 1079 |
< |
|
| 1080 |
< |
q_Row = 0.0_dp |
| 1081 |
< |
q_Col = 0.0_dp |
| 1082 |
< |
|
| 1083 |
< |
u_l_Row = 0.0_dp |
| 1084 |
< |
u_l_Col = 0.0_dp |
| 1085 |
< |
|
| 1086 |
< |
A_Row = 0.0_dp |
| 1087 |
< |
A_Col = 0.0_dp |
| 1088 |
< |
|
| 1089 |
< |
f_Row = 0.0_dp |
| 1090 |
< |
f_Col = 0.0_dp |
| 1091 |
< |
f_Temp = 0.0_dp |
| 1092 |
< |
|
| 1093 |
< |
t_Row = 0.0_dp |
| 1094 |
< |
t_Col = 0.0_dp |
| 1095 |
< |
t_Temp = 0.0_dp |
| 1132 |
> |
subroutine do_preforce(nlocal,pot) |
| 1133 |
> |
integer :: nlocal |
| 1134 |
> |
real( kind = dp ) :: pot |
| 1135 |
> |
|
| 1136 |
> |
if (FF_uses_EAM .and. SIM_uses_EAM) then |
| 1137 |
> |
call calc_EAM_preforce_Frho(nlocal,pot) |
| 1138 |
> |
endif |
| 1139 |
> |
|
| 1140 |
> |
|
| 1141 |
> |
end subroutine do_preforce |
| 1142 |
|
|
| 1097 |
– |
pot_Row = 0.0_dp |
| 1098 |
– |
pot_Col = 0.0_dp |
| 1099 |
– |
pot_Temp = 0.0_dp |
| 1100 |
– |
|
| 1101 |
– |
rf_Row = 0.0_dp |
| 1102 |
– |
rf_Col = 0.0_dp |
| 1103 |
– |
rf_Temp = 0.0_dp |
| 1104 |
– |
|
| 1105 |
– |
#endif |
| 1106 |
– |
|
| 1143 |
|
|
| 1144 |
< |
if (FF_uses_EAM .and. SIM_uses_EAM) then |
| 1145 |
< |
call clean_EAM() |
| 1146 |
< |
endif |
| 1147 |
< |
|
| 1148 |
< |
|
| 1149 |
< |
|
| 1150 |
< |
|
| 1151 |
< |
|
| 1152 |
< |
rf = 0.0_dp |
| 1153 |
< |
tau_Temp = 0.0_dp |
| 1154 |
< |
virial_Temp = 0.0_dp |
| 1155 |
< |
end subroutine zero_work_arrays |
| 1156 |
< |
|
| 1157 |
< |
function skipThisPair(atom1, atom2) result(skip_it) |
| 1158 |
< |
integer, intent(in) :: atom1 |
| 1159 |
< |
integer, intent(in), optional :: atom2 |
| 1160 |
< |
logical :: skip_it |
| 1161 |
< |
integer :: unique_id_1, unique_id_2 |
| 1162 |
< |
integer :: me_i,me_j |
| 1163 |
< |
integer :: i |
| 1164 |
< |
|
| 1165 |
< |
skip_it = .false. |
| 1166 |
< |
|
| 1167 |
< |
!! there are a number of reasons to skip a pair or a particle |
| 1168 |
< |
!! mostly we do this to exclude atoms who are involved in short |
| 1169 |
< |
!! range interactions (bonds, bends, torsions), but we also need |
| 1170 |
< |
!! to exclude some overcounted interactions that result from |
| 1171 |
< |
!! the parallel decomposition |
| 1172 |
< |
|
| 1173 |
< |
#ifdef IS_MPI |
| 1174 |
< |
!! in MPI, we have to look up the unique IDs for each atom |
| 1175 |
< |
unique_id_1 = tagRow(atom1) |
| 1176 |
< |
#else |
| 1177 |
< |
!! in the normal loop, the atom numbers are unique |
| 1178 |
< |
unique_id_1 = atom1 |
| 1179 |
< |
#endif |
| 1180 |
< |
|
| 1181 |
< |
!! We were called with only one atom, so just check the global exclude |
| 1182 |
< |
!! list for this atom |
| 1183 |
< |
if (.not. present(atom2)) then |
| 1184 |
< |
do i = 1, nExcludes_global |
| 1185 |
< |
if (excludesGlobal(i) == unique_id_1) then |
| 1186 |
< |
skip_it = .true. |
| 1187 |
< |
return |
| 1188 |
< |
end if |
| 1189 |
< |
end do |
| 1190 |
< |
return |
| 1191 |
< |
end if |
| 1192 |
< |
|
| 1193 |
< |
#ifdef IS_MPI |
| 1194 |
< |
unique_id_2 = tagColumn(atom2) |
| 1195 |
< |
#else |
| 1196 |
< |
unique_id_2 = atom2 |
| 1197 |
< |
#endif |
| 1144 |
> |
subroutine get_interatomic_vector(q_i, q_j, d, r_sq) |
| 1145 |
> |
|
| 1146 |
> |
real (kind = dp), dimension(3) :: q_i |
| 1147 |
> |
real (kind = dp), dimension(3) :: q_j |
| 1148 |
> |
real ( kind = dp ), intent(out) :: r_sq |
| 1149 |
> |
real( kind = dp ) :: d(3), scaled(3) |
| 1150 |
> |
integer i |
| 1151 |
> |
|
| 1152 |
> |
d(1:3) = q_j(1:3) - q_i(1:3) |
| 1153 |
> |
|
| 1154 |
> |
! Wrap back into periodic box if necessary |
| 1155 |
> |
if ( SIM_uses_PBC ) then |
| 1156 |
> |
|
| 1157 |
> |
if( .not.boxIsOrthorhombic ) then |
| 1158 |
> |
! calc the scaled coordinates. |
| 1159 |
> |
|
| 1160 |
> |
scaled = matmul(HmatInv, d) |
| 1161 |
> |
|
| 1162 |
> |
! wrap the scaled coordinates |
| 1163 |
> |
|
| 1164 |
> |
scaled = scaled - anint(scaled) |
| 1165 |
> |
|
| 1166 |
> |
|
| 1167 |
> |
! calc the wrapped real coordinates from the wrapped scaled |
| 1168 |
> |
! coordinates |
| 1169 |
> |
|
| 1170 |
> |
d = matmul(Hmat,scaled) |
| 1171 |
> |
|
| 1172 |
> |
else |
| 1173 |
> |
! calc the scaled coordinates. |
| 1174 |
> |
|
| 1175 |
> |
do i = 1, 3 |
| 1176 |
> |
scaled(i) = d(i) * HmatInv(i,i) |
| 1177 |
> |
|
| 1178 |
> |
! wrap the scaled coordinates |
| 1179 |
> |
|
| 1180 |
> |
scaled(i) = scaled(i) - anint(scaled(i)) |
| 1181 |
> |
|
| 1182 |
> |
! calc the wrapped real coordinates from the wrapped scaled |
| 1183 |
> |
! coordinates |
| 1184 |
> |
|
| 1185 |
> |
d(i) = scaled(i)*Hmat(i,i) |
| 1186 |
> |
enddo |
| 1187 |
> |
endif |
| 1188 |
> |
|
| 1189 |
> |
endif |
| 1190 |
> |
|
| 1191 |
> |
r_sq = dot_product(d,d) |
| 1192 |
> |
|
| 1193 |
> |
end subroutine get_interatomic_vector |
| 1194 |
> |
|
| 1195 |
> |
subroutine zero_work_arrays() |
| 1196 |
> |
|
| 1197 |
> |
#ifdef IS_MPI |
| 1198 |
> |
|
| 1199 |
> |
q_Row = 0.0_dp |
| 1200 |
> |
q_Col = 0.0_dp |
| 1201 |
|
|
| 1202 |
+ |
qcom_Row = 0.0_dp |
| 1203 |
+ |
qcom_Col = 0.0_dp |
| 1204 |
+ |
|
| 1205 |
+ |
u_l_Row = 0.0_dp |
| 1206 |
+ |
u_l_Col = 0.0_dp |
| 1207 |
+ |
|
| 1208 |
+ |
A_Row = 0.0_dp |
| 1209 |
+ |
A_Col = 0.0_dp |
| 1210 |
+ |
|
| 1211 |
+ |
f_Row = 0.0_dp |
| 1212 |
+ |
f_Col = 0.0_dp |
| 1213 |
+ |
f_Temp = 0.0_dp |
| 1214 |
+ |
|
| 1215 |
+ |
t_Row = 0.0_dp |
| 1216 |
+ |
t_Col = 0.0_dp |
| 1217 |
+ |
t_Temp = 0.0_dp |
| 1218 |
+ |
|
| 1219 |
+ |
pot_Row = 0.0_dp |
| 1220 |
+ |
pot_Col = 0.0_dp |
| 1221 |
+ |
pot_Temp = 0.0_dp |
| 1222 |
+ |
|
| 1223 |
+ |
rf_Row = 0.0_dp |
| 1224 |
+ |
rf_Col = 0.0_dp |
| 1225 |
+ |
rf_Temp = 0.0_dp |
| 1226 |
+ |
|
| 1227 |
+ |
#endif |
| 1228 |
+ |
|
| 1229 |
+ |
if (FF_uses_EAM .and. SIM_uses_EAM) then |
| 1230 |
+ |
call clean_EAM() |
| 1231 |
+ |
endif |
| 1232 |
+ |
|
| 1233 |
+ |
rf = 0.0_dp |
| 1234 |
+ |
tau_Temp = 0.0_dp |
| 1235 |
+ |
virial_Temp = 0.0_dp |
| 1236 |
+ |
end subroutine zero_work_arrays |
| 1237 |
+ |
|
| 1238 |
+ |
function skipThisPair(atom1, atom2) result(skip_it) |
| 1239 |
+ |
integer, intent(in) :: atom1 |
| 1240 |
+ |
integer, intent(in), optional :: atom2 |
| 1241 |
+ |
logical :: skip_it |
| 1242 |
+ |
integer :: unique_id_1, unique_id_2 |
| 1243 |
+ |
integer :: me_i,me_j |
| 1244 |
+ |
integer :: i |
| 1245 |
+ |
|
| 1246 |
+ |
skip_it = .false. |
| 1247 |
+ |
|
| 1248 |
+ |
!! there are a number of reasons to skip a pair or a particle |
| 1249 |
+ |
!! mostly we do this to exclude atoms who are involved in short |
| 1250 |
+ |
!! range interactions (bonds, bends, torsions), but we also need |
| 1251 |
+ |
!! to exclude some overcounted interactions that result from |
| 1252 |
+ |
!! the parallel decomposition |
| 1253 |
+ |
|
| 1254 |
|
#ifdef IS_MPI |
| 1255 |
< |
!! this situation should only arise in MPI simulations |
| 1256 |
< |
if (unique_id_1 == unique_id_2) then |
| 1257 |
< |
skip_it = .true. |
| 1258 |
< |
return |
| 1259 |
< |
end if |
| 1169 |
< |
|
| 1170 |
< |
!! this prevents us from doing the pair on multiple processors |
| 1171 |
< |
if (unique_id_1 < unique_id_2) then |
| 1172 |
< |
if (mod(unique_id_1 + unique_id_2,2) == 0) then |
| 1173 |
< |
skip_it = .true. |
| 1174 |
< |
return |
| 1175 |
< |
endif |
| 1176 |
< |
else |
| 1177 |
< |
if (mod(unique_id_1 + unique_id_2,2) == 1) then |
| 1178 |
< |
skip_it = .true. |
| 1179 |
< |
return |
| 1180 |
< |
endif |
| 1181 |
< |
endif |
| 1255 |
> |
!! in MPI, we have to look up the unique IDs for each atom |
| 1256 |
> |
unique_id_1 = tagRow(atom1) |
| 1257 |
> |
#else |
| 1258 |
> |
!! in the normal loop, the atom numbers are unique |
| 1259 |
> |
unique_id_1 = atom1 |
| 1260 |
|
#endif |
| 1261 |
+ |
|
| 1262 |
+ |
!! We were called with only one atom, so just check the global exclude |
| 1263 |
+ |
!! list for this atom |
| 1264 |
+ |
if (.not. present(atom2)) then |
| 1265 |
+ |
do i = 1, nExcludes_global |
| 1266 |
+ |
if (excludesGlobal(i) == unique_id_1) then |
| 1267 |
+ |
skip_it = .true. |
| 1268 |
+ |
return |
| 1269 |
+ |
end if |
| 1270 |
+ |
end do |
| 1271 |
+ |
return |
| 1272 |
+ |
end if |
| 1273 |
+ |
|
| 1274 |
+ |
#ifdef IS_MPI |
| 1275 |
+ |
unique_id_2 = tagColumn(atom2) |
| 1276 |
+ |
#else |
| 1277 |
+ |
unique_id_2 = atom2 |
| 1278 |
+ |
#endif |
| 1279 |
+ |
|
| 1280 |
+ |
#ifdef IS_MPI |
| 1281 |
+ |
!! this situation should only arise in MPI simulations |
| 1282 |
+ |
if (unique_id_1 == unique_id_2) then |
| 1283 |
+ |
skip_it = .true. |
| 1284 |
+ |
return |
| 1285 |
+ |
end if |
| 1286 |
+ |
|
| 1287 |
+ |
!! this prevents us from doing the pair on multiple processors |
| 1288 |
+ |
if (unique_id_1 < unique_id_2) then |
| 1289 |
+ |
if (mod(unique_id_1 + unique_id_2,2) == 0) then |
| 1290 |
+ |
skip_it = .true. |
| 1291 |
+ |
return |
| 1292 |
+ |
endif |
| 1293 |
+ |
else |
| 1294 |
+ |
if (mod(unique_id_1 + unique_id_2,2) == 1) then |
| 1295 |
+ |
skip_it = .true. |
| 1296 |
+ |
return |
| 1297 |
+ |
endif |
| 1298 |
+ |
endif |
| 1299 |
+ |
#endif |
| 1300 |
+ |
|
| 1301 |
+ |
!! the rest of these situations can happen in all simulations: |
| 1302 |
+ |
do i = 1, nExcludes_global |
| 1303 |
+ |
if ((excludesGlobal(i) == unique_id_1) .or. & |
| 1304 |
+ |
(excludesGlobal(i) == unique_id_2)) then |
| 1305 |
+ |
skip_it = .true. |
| 1306 |
+ |
return |
| 1307 |
+ |
endif |
| 1308 |
+ |
enddo |
| 1309 |
+ |
|
| 1310 |
+ |
do i = 1, nExcludes_local |
| 1311 |
+ |
if (excludesLocal(1,i) == unique_id_1) then |
| 1312 |
+ |
if (excludesLocal(2,i) == unique_id_2) then |
| 1313 |
+ |
skip_it = .true. |
| 1314 |
+ |
return |
| 1315 |
+ |
endif |
| 1316 |
+ |
else |
| 1317 |
+ |
if (excludesLocal(1,i) == unique_id_2) then |
| 1318 |
+ |
if (excludesLocal(2,i) == unique_id_1) then |
| 1319 |
+ |
skip_it = .true. |
| 1320 |
+ |
return |
| 1321 |
+ |
endif |
| 1322 |
+ |
endif |
| 1323 |
+ |
endif |
| 1324 |
+ |
end do |
| 1325 |
+ |
|
| 1326 |
+ |
return |
| 1327 |
+ |
end function skipThisPair |
| 1328 |
|
|
| 1329 |
< |
!! the rest of these situations can happen in all simulations: |
| 1330 |
< |
do i = 1, nExcludes_global |
| 1331 |
< |
if ((excludesGlobal(i) == unique_id_1) .or. & |
| 1332 |
< |
(excludesGlobal(i) == unique_id_2)) then |
| 1333 |
< |
skip_it = .true. |
| 1334 |
< |
return |
| 1335 |
< |
endif |
| 1336 |
< |
enddo |
| 1337 |
< |
|
| 1338 |
< |
do i = 1, nExcludes_local |
| 1339 |
< |
if (excludesLocal(1,i) == unique_id_1) then |
| 1340 |
< |
if (excludesLocal(2,i) == unique_id_2) then |
| 1341 |
< |
skip_it = .true. |
| 1342 |
< |
return |
| 1343 |
< |
endif |
| 1344 |
< |
else |
| 1200 |
< |
if (excludesLocal(1,i) == unique_id_2) then |
| 1201 |
< |
if (excludesLocal(2,i) == unique_id_1) then |
| 1202 |
< |
skip_it = .true. |
| 1203 |
< |
return |
| 1204 |
< |
endif |
| 1205 |
< |
endif |
| 1206 |
< |
endif |
| 1207 |
< |
end do |
| 1208 |
< |
|
| 1209 |
< |
return |
| 1210 |
< |
end function skipThisPair |
| 1211 |
< |
|
| 1212 |
< |
function FF_UsesDirectionalAtoms() result(doesit) |
| 1213 |
< |
logical :: doesit |
| 1214 |
< |
doesit = FF_uses_dipoles .or. FF_uses_sticky .or. & |
| 1215 |
< |
FF_uses_GB .or. FF_uses_RF |
| 1216 |
< |
end function FF_UsesDirectionalAtoms |
| 1217 |
< |
|
| 1218 |
< |
function FF_RequiresPrepairCalc() result(doesit) |
| 1219 |
< |
logical :: doesit |
| 1220 |
< |
doesit = FF_uses_EAM |
| 1221 |
< |
end function FF_RequiresPrepairCalc |
| 1222 |
< |
|
| 1223 |
< |
function FF_RequiresPostpairCalc() result(doesit) |
| 1224 |
< |
logical :: doesit |
| 1225 |
< |
doesit = FF_uses_RF |
| 1226 |
< |
end function FF_RequiresPostpairCalc |
| 1227 |
< |
|
| 1329 |
> |
function FF_UsesDirectionalAtoms() result(doesit) |
| 1330 |
> |
logical :: doesit |
| 1331 |
> |
doesit = FF_uses_dipoles .or. FF_uses_sticky .or. & |
| 1332 |
> |
FF_uses_GB .or. FF_uses_RF |
| 1333 |
> |
end function FF_UsesDirectionalAtoms |
| 1334 |
> |
|
| 1335 |
> |
function FF_RequiresPrepairCalc() result(doesit) |
| 1336 |
> |
logical :: doesit |
| 1337 |
> |
doesit = FF_uses_EAM |
| 1338 |
> |
end function FF_RequiresPrepairCalc |
| 1339 |
> |
|
| 1340 |
> |
function FF_RequiresPostpairCalc() result(doesit) |
| 1341 |
> |
logical :: doesit |
| 1342 |
> |
doesit = FF_uses_RF |
| 1343 |
> |
end function FF_RequiresPostpairCalc |
| 1344 |
> |
|
| 1345 |
|
#ifdef PROFILE |
| 1346 |
< |
function getforcetime() result(totalforcetime) |
| 1347 |
< |
real(kind=dp) :: totalforcetime |
| 1348 |
< |
totalforcetime = forcetime |
| 1349 |
< |
end function getforcetime |
| 1346 |
> |
function getforcetime() result(totalforcetime) |
| 1347 |
> |
real(kind=dp) :: totalforcetime |
| 1348 |
> |
totalforcetime = forcetime |
| 1349 |
> |
end function getforcetime |
| 1350 |
|
#endif |
| 1351 |
< |
|
| 1352 |
< |
!! This cleans componets of force arrays belonging only to fortran |
| 1353 |
< |
|
| 1351 |
> |
|
| 1352 |
> |
!! This cleans componets of force arrays belonging only to fortran |
| 1353 |
> |
|
| 1354 |
|
end module do_Forces |
