| 4 |
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| 5 |
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!! @author Charles F. Vardeman II |
| 6 |
|
!! @author Matthew Meineke |
| 7 |
< |
!! @version $Id: do_Forces.F90,v 1.57 2004-05-12 15:58:35 gezelter Exp $, $Date: 2004-05-12 15:58:35 $, $Name: not supported by cvs2svn $, $Revision: 1.57 $ |
| 7 |
> |
!! @version $Id: do_Forces.F90,v 1.62 2004-05-26 16:41:23 gezelter Exp $, $Date: 2004-05-26 16:41:23 $, $Name: not supported by cvs2svn $, $Revision: 1.62 $ |
| 8 |
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| 9 |
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module do_Forces |
| 10 |
|
use force_globals |
| 33 |
|
#include "fForceField.h" |
| 34 |
|
#include "fSwitchingFunction.h" |
| 35 |
|
|
| 36 |
+ |
INTEGER, PARAMETER:: PREPAIR_LOOP = 1 |
| 37 |
+ |
INTEGER, PARAMETER:: PAIR_LOOP = 2 |
| 38 |
+ |
|
| 39 |
|
logical, save :: haveRlist = .false. |
| 40 |
|
logical, save :: haveNeighborList = .false. |
| 41 |
|
logical, save :: havePolicies = .false. |
| 402 |
|
#endif |
| 403 |
|
integer :: natoms |
| 404 |
|
logical :: update_nlist |
| 405 |
< |
integer :: i, j, jbeg, jend, jnab |
| 405 |
> |
integer :: i, j, jstart, jend, jnab |
| 406 |
> |
integer :: istart, iend |
| 407 |
|
integer :: ia, jb, atom1, atom2 |
| 408 |
|
integer :: nlist |
| 409 |
< |
real( kind = DP ) :: ratmsq, rgrpsq, rgrp, vpair, vab |
| 409 |
> |
real( kind = DP ) :: ratmsq, rgrpsq, rgrp, vpair, vij |
| 410 |
|
real( kind = DP ) :: sw, dswdr, swderiv, mf |
| 411 |
< |
real(kind=dp),dimension(3) :: d_atm, d_grp |
| 411 |
> |
real(kind=dp),dimension(3) :: d_atm, d_grp, fpair, fij |
| 412 |
|
real(kind=dp) :: rfpot, mu_i, virial |
| 413 |
< |
integer :: me_i, me_j |
| 413 |
> |
integer :: me_i, me_j, n_in_i, n_in_j |
| 414 |
|
logical :: is_dp_i |
| 415 |
|
integer :: neighborListSize |
| 416 |
|
integer :: listerror, error |
| 417 |
|
integer :: localError |
| 418 |
|
integer :: propPack_i, propPack_j |
| 419 |
+ |
integer :: loopStart, loopEnd, loop |
| 420 |
|
|
| 421 |
|
real(kind=dp) :: listSkin = 1.0 |
| 422 |
|
|
| 469 |
|
nloops = nloops + 1 |
| 470 |
|
#endif |
| 471 |
|
|
| 472 |
+ |
loopEnd = PAIR_LOOP |
| 473 |
|
if (FF_RequiresPrepairCalc() .and. SIM_requires_prepair_calc) then |
| 474 |
< |
!! See if we need to update neighbor lists |
| 474 |
> |
loopStart = PREPAIR_LOOP |
| 475 |
> |
else |
| 476 |
> |
loopStart = PAIR_LOOP |
| 477 |
> |
endif |
| 478 |
|
|
| 479 |
< |
call checkNeighborList(nGroup, q_group, listSkin, update_nlist) |
| 479 |
> |
do loop = loopStart, loopEnd |
| 480 |
|
|
| 481 |
< |
!! if_mpi_gather_stuff_for_prepair |
| 482 |
< |
!! do_prepair_loop_if_needed |
| 483 |
< |
!! if_mpi_scatter_stuff_from_prepair |
| 484 |
< |
!! if_mpi_gather_stuff_from_prepair_to_main_loop |
| 481 |
> |
! See if we need to update neighbor lists |
| 482 |
> |
! (but only on the first time through): |
| 483 |
> |
if (loop .eq. loopStart) then |
| 484 |
> |
call checkNeighborList(nGroup, q_group, listSkin, update_nlist) |
| 485 |
> |
endif |
| 486 |
|
|
| 477 |
– |
!--------------------PREFORCE LOOP----------->>>>>>>>>>>>>>>>>>>>>>>>>>> |
| 478 |
– |
#ifdef IS_MPI |
| 479 |
– |
|
| 487 |
|
if (update_nlist) then |
| 488 |
< |
|
| 489 |
< |
!! save current configuration, construct neighbor list, |
| 483 |
< |
!! and calculate forces |
| 484 |
< |
|
| 485 |
< |
call saveNeighborList(nGroup, q_group) |
| 486 |
< |
|
| 488 |
> |
!! save current configuration and construct neighbor list |
| 489 |
> |
call saveNeighborList(nGroup, q_group) |
| 490 |
|
neighborListSize = size(list) |
| 491 |
< |
nlist = 0 |
| 489 |
< |
|
| 490 |
< |
do i = 1, nrow_group |
| 491 |
< |
point(i) = nlist + 1 |
| 492 |
< |
|
| 493 |
< |
do j = 1, ncol_group |
| 494 |
< |
|
| 495 |
< |
call get_interatomic_vector(q_group_Row(:,i), & |
| 496 |
< |
q_group_Col(:,j), d_grp, rgrpsq) |
| 497 |
< |
|
| 498 |
< |
if (rgrpsq < rlistsq) then |
| 499 |
< |
nlist = nlist + 1 |
| 500 |
< |
|
| 501 |
< |
if (nlist > neighborListSize) then |
| 502 |
< |
call expandNeighborList(nGroup, listerror) |
| 503 |
< |
if (listerror /= 0) then |
| 504 |
< |
error = -1 |
| 505 |
< |
write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
| 506 |
< |
return |
| 507 |
< |
end if |
| 508 |
< |
neighborListSize = size(list) |
| 509 |
< |
endif |
| 510 |
< |
|
| 511 |
< |
list(nlist) = j |
| 512 |
< |
|
| 513 |
< |
do ia = groupStart(i), groupStart(i+1)-1 |
| 514 |
< |
atom1 = groupList(ia) |
| 515 |
< |
|
| 516 |
< |
prepair_inner: do jb = groupStart(j), groupStart(j+1)-1 |
| 517 |
< |
atom2 = groupList(jb) |
| 518 |
< |
|
| 519 |
< |
if (skipThisPair(atom1, atom2)) cycle prepair_inner |
| 520 |
< |
|
| 521 |
< |
call get_interatomic_vector(q_Row(:,atom1), & |
| 522 |
< |
q_Col(:,atom2), d_atm, ratmsq) |
| 523 |
< |
|
| 524 |
< |
call do_prepair(atom1, atom2, ratmsq, d_atm, & |
| 525 |
< |
rgrpsq, d_grp, do_pot, do_stress, & |
| 526 |
< |
u_l, A, f, t, pot_local) |
| 527 |
< |
|
| 528 |
< |
enddo prepair_inner |
| 529 |
< |
enddo |
| 530 |
< |
end if |
| 531 |
< |
enddo |
| 532 |
< |
enddo |
| 533 |
< |
point(nrow_group + 1) = nlist + 1 |
| 534 |
< |
|
| 535 |
< |
else !! (of update_check) |
| 536 |
< |
|
| 537 |
< |
! use the list to find the neighbors |
| 538 |
< |
do i = 1, nrow_group |
| 539 |
< |
JBEG = POINT(i) |
| 540 |
< |
JEND = POINT(i+1) - 1 |
| 541 |
< |
! check that group i has neighbors |
| 542 |
< |
if (jbeg .le. jend) then |
| 543 |
< |
|
| 544 |
< |
do jnab = jbeg, jend |
| 545 |
< |
j = list(jnab) |
| 546 |
< |
|
| 547 |
< |
do ia = groupStart(i), groupStart(i+1)-1 |
| 548 |
< |
atom1 = groupList(ia) |
| 549 |
< |
|
| 550 |
< |
do jb = groupStart(j), groupStart(j+1)-1 |
| 551 |
< |
atom2 = groupList(jb) |
| 552 |
< |
|
| 553 |
< |
call get_interatomic_vector(q_Row(:,atom1), & |
| 554 |
< |
q_Col(:,atom2), d_atm, ratmsq) |
| 555 |
< |
|
| 556 |
< |
call do_prepair(atom1, atom2, ratmsq, d_atm, & |
| 557 |
< |
rgrpsq, d_grp, do_pot, do_stress, & |
| 558 |
< |
u_l, A, f, t, pot_local) |
| 559 |
< |
|
| 560 |
< |
enddo |
| 561 |
< |
enddo |
| 562 |
< |
enddo |
| 563 |
< |
endif |
| 564 |
< |
enddo |
| 491 |
> |
nlist = 0 |
| 492 |
|
endif |
| 493 |
|
|
| 494 |
+ |
istart = 1 |
| 495 |
+ |
#ifdef IS_MPI |
| 496 |
+ |
iend = nrow_group |
| 497 |
|
#else |
| 498 |
< |
|
| 499 |
< |
if (update_nlist) then |
| 498 |
> |
iend = nGroup - 1 |
| 499 |
> |
#endif |
| 500 |
> |
outer: do i = istart, iend |
| 501 |
|
|
| 502 |
< |
!! save current configuration, construct neighbor list, |
| 572 |
< |
!! and calculate forces |
| 502 |
> |
if (update_nlist) point(i) = nlist + 1 |
| 503 |
|
|
| 504 |
< |
call saveNeighborList(nGroup, q_group) |
| 504 |
> |
n_in_i = groupStart(i+1) - groupStart(i) |
| 505 |
|
|
| 506 |
< |
neighborListSize = size(list) |
| 507 |
< |
nlist = 0 |
| 506 |
> |
if (update_nlist) then |
| 507 |
> |
#ifdef IS_MPI |
| 508 |
> |
jstart = 1 |
| 509 |
> |
jend = ncol_group |
| 510 |
> |
#else |
| 511 |
> |
jstart = i+1 |
| 512 |
> |
jend = nGroup |
| 513 |
> |
#endif |
| 514 |
> |
else |
| 515 |
> |
jstart = point(i) |
| 516 |
> |
jend = point(i+1) - 1 |
| 517 |
> |
! make sure group i has neighbors |
| 518 |
> |
if (jstart .gt. jend) cycle outer |
| 519 |
> |
endif |
| 520 |
|
|
| 521 |
< |
do i = 1, nGroup-1 |
| 522 |
< |
point(i) = nlist + 1 |
| 523 |
< |
|
| 524 |
< |
do j = i+1, nGroup |
| 525 |
< |
|
| 526 |
< |
call get_interatomic_vector(q_group(:,i), & |
| 527 |
< |
q_group(:,j), d_grp, rgrpsq) |
| 528 |
< |
|
| 529 |
< |
if (rgrpsq < rlistsq) then |
| 521 |
> |
do jnab = jstart, jend |
| 522 |
> |
if (update_nlist) then |
| 523 |
> |
j = jnab |
| 524 |
> |
else |
| 525 |
> |
j = list(jnab) |
| 526 |
> |
endif |
| 527 |
> |
#ifdef IS_MPI |
| 528 |
> |
call get_interatomic_vector(q_group_Row(:,i), & |
| 529 |
> |
q_group_Col(:,j), d_grp, rgrpsq) |
| 530 |
> |
#else |
| 531 |
> |
call get_interatomic_vector(q_group(:,i), & |
| 532 |
> |
q_group(:,j), d_grp, rgrpsq) |
| 533 |
> |
#endif |
| 534 |
> |
if (rgrpsq < rlistsq) then |
| 535 |
> |
if (update_nlist) then |
| 536 |
|
nlist = nlist + 1 |
| 537 |
|
|
| 538 |
|
if (nlist > neighborListSize) then |
| 546 |
|
endif |
| 547 |
|
|
| 548 |
|
list(nlist) = j |
| 601 |
– |
|
| 602 |
– |
do ia = groupStart(i), groupStart(i+1)-1 |
| 603 |
– |
atom1 = groupList(ia) |
| 604 |
– |
|
| 605 |
– |
prepair_inner: do jb = groupStart(j), groupStart(j+1)-1 |
| 606 |
– |
atom2 = groupList(jb) |
| 607 |
– |
|
| 608 |
– |
if (skipThisPair(atom1, atom2)) cycle prepair_inner |
| 609 |
– |
|
| 610 |
– |
call get_interatomic_vector(q(:,atom1), & |
| 611 |
– |
q(:,atom2), d_atm, ratmsq) |
| 612 |
– |
|
| 613 |
– |
call do_prepair(atom1, atom2, ratmsq, d_atm, & |
| 614 |
– |
rgrpsq, d_grp, do_pot, do_stress, & |
| 615 |
– |
u_l, A, f, t, pot) |
| 616 |
– |
|
| 617 |
– |
enddo prepair_inner |
| 618 |
– |
enddo |
| 619 |
– |
end if |
| 620 |
– |
enddo |
| 621 |
– |
enddo |
| 622 |
– |
point(nGroup) = nlist + 1 |
| 623 |
– |
|
| 624 |
– |
else !! (of update_check) |
| 625 |
– |
|
| 626 |
– |
! use the list to find the neighbors |
| 627 |
– |
do i = 1, nGroup-1 |
| 628 |
– |
JBEG = POINT(i) |
| 629 |
– |
JEND = POINT(i+1) - 1 |
| 630 |
– |
! check that group i has neighbors |
| 631 |
– |
if (jbeg .le. jend) then |
| 632 |
– |
|
| 633 |
– |
do jnab = jbeg, jend |
| 634 |
– |
j = list(jnab) |
| 635 |
– |
|
| 636 |
– |
do ia = groupStart(i), groupStart(i+1)-1 |
| 637 |
– |
atom1 = groupList(ia) |
| 638 |
– |
|
| 639 |
– |
do jb = groupStart(j), groupStart(j+1)-1 |
| 640 |
– |
atom2 = groupList(jb) |
| 641 |
– |
|
| 642 |
– |
call get_interatomic_vector(q(:,atom1), & |
| 643 |
– |
q(:,atom2), d_atm, ratmsq) |
| 644 |
– |
|
| 645 |
– |
call do_prepair(atom1, atom2, ratmsq, d_atm, & |
| 646 |
– |
rgrpsq, d_grp, do_pot, do_stress, & |
| 647 |
– |
u_l, A, f, t, pot) |
| 648 |
– |
|
| 649 |
– |
enddo |
| 650 |
– |
enddo |
| 651 |
– |
enddo |
| 652 |
– |
endif |
| 653 |
– |
enddo |
| 654 |
– |
endif |
| 655 |
– |
|
| 656 |
– |
#endif |
| 657 |
– |
|
| 658 |
– |
!! Do rest of preforce calculations |
| 659 |
– |
!! do necessary preforce calculations |
| 660 |
– |
call do_preforce(nlocal,pot) |
| 661 |
– |
! we have already updated the neighbor list set it to false... |
| 662 |
– |
update_nlist = .false. |
| 663 |
– |
else |
| 664 |
– |
!! See if we need to update neighbor lists for non pre-pair |
| 665 |
– |
call checkNeighborList(nGroup, q_group, listSkin, update_nlist) |
| 666 |
– |
endif |
| 667 |
– |
|
| 668 |
– |
!---------------------------------MAIN Pair LOOP->>>>>>>>>>>>> |
| 669 |
– |
|
| 670 |
– |
#ifdef IS_MPI |
| 671 |
– |
|
| 672 |
– |
if (update_nlist) then |
| 673 |
– |
|
| 674 |
– |
!! save current configuration, construct neighbor list, |
| 675 |
– |
!! and calculate forces |
| 676 |
– |
|
| 677 |
– |
call saveNeighborList(nGroup, q_group) |
| 678 |
– |
|
| 679 |
– |
neighborListSize = size(list) |
| 680 |
– |
nlist = 0 |
| 681 |
– |
|
| 682 |
– |
do i = 1, nrow_group |
| 683 |
– |
point(i) = nlist + 1 |
| 684 |
– |
|
| 685 |
– |
do j = 1, ncol_group |
| 686 |
– |
|
| 687 |
– |
call get_interatomic_vector(q_group_Row(:,i), & |
| 688 |
– |
q_group_Col(:,j), d_grp, rgrpsq) |
| 689 |
– |
|
| 690 |
– |
if (rgrpsq < rlistsq) then |
| 691 |
– |
nlist = nlist + 1 |
| 692 |
– |
|
| 693 |
– |
if (nlist > neighborListSize) then |
| 694 |
– |
call expandNeighborList(nGroup, listerror) |
| 695 |
– |
if (listerror /= 0) then |
| 696 |
– |
error = -1 |
| 697 |
– |
write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
| 698 |
– |
return |
| 699 |
– |
end if |
| 700 |
– |
neighborListSize = size(list) |
| 549 |
|
endif |
| 550 |
|
|
| 551 |
< |
list(nlist) = j |
| 552 |
< |
|
| 553 |
< |
vab = 0.0d0 |
| 706 |
< |
call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, & |
| 707 |
< |
in_switching_region) |
| 708 |
< |
|
| 709 |
< |
do ia = groupStart(i), groupStart(i+1)-1 |
| 710 |
< |
atom1 = groupList(ia) |
| 711 |
< |
|
| 712 |
< |
inner: do jb = groupStart(j), groupStart(j+1)-1 |
| 713 |
< |
atom2 = groupList(jb) |
| 714 |
< |
|
| 715 |
< |
if (skipThisPair(atom1, atom2)) cycle inner |
| 716 |
< |
|
| 717 |
< |
call get_interatomic_vector(q_Row(:,atom1), & |
| 718 |
< |
q_Col(:,atom2), d_atm, ratmsq) |
| 719 |
< |
|
| 720 |
< |
call do_pair(atom1, atom2, ratmsq, d_atm, sw, & |
| 721 |
< |
do_pot, do_stress, & |
| 722 |
< |
u_l, A, f, t, pot_local, vpair) |
| 723 |
< |
|
| 724 |
< |
vab = vab + vpair |
| 725 |
< |
enddo inner |
| 726 |
< |
enddo |
| 727 |
< |
|
| 728 |
< |
if (in_switching_region) then |
| 729 |
< |
swderiv = vab*dswdr/rgrp |
| 730 |
< |
|
| 731 |
< |
do ia=groupStart(i), groupStart(i+1)-1 |
| 732 |
< |
atom1=groupList(ia) |
| 733 |
< |
mf = mfact(atom1) |
| 734 |
< |
f_Row(1,atom1) = f_Row(1,atom1) - swderiv*d_grp(1)*mf |
| 735 |
< |
f_Row(2,atom1) = f_Row(2,atom1) - swderiv*d_grp(2)*mf |
| 736 |
< |
f_Row(3,atom1) = f_Row(3,atom1) - swderiv*d_grp(3)*mf |
| 737 |
< |
enddo |
| 738 |
< |
|
| 739 |
< |
do jb=groupStart(j), groupStart(j+1)-1 |
| 740 |
< |
atom2=groupList(jb) |
| 741 |
< |
mf = mfact(atom2) |
| 742 |
< |
f_Col(1,atom2) = f_Col(1,atom2) + swderiv*d_grp(1)*mf |
| 743 |
< |
f_Col(2,atom2) = f_Col(2,atom2) + swderiv*d_grp(2)*mf |
| 744 |
< |
f_Col(3,atom2) = f_Col(3,atom2) + swderiv*d_grp(3)*mf |
| 745 |
< |
enddo |
| 551 |
> |
if (loop .eq. PAIR_LOOP) then |
| 552 |
> |
vij = 0.0d0 |
| 553 |
> |
fij(1:3) = 0.0d0 |
| 554 |
|
endif |
| 747 |
– |
|
| 748 |
– |
end if |
| 749 |
– |
enddo |
| 750 |
– |
enddo |
| 751 |
– |
point(nrow_group + 1) = nlist + 1 |
| 752 |
– |
|
| 753 |
– |
else !! (of update_check) |
| 754 |
– |
|
| 755 |
– |
! use the list to find the neighbors |
| 756 |
– |
do i = 1, nrow_group |
| 757 |
– |
JBEG = POINT(i) |
| 758 |
– |
JEND = POINT(i+1) - 1 |
| 759 |
– |
! check that group i has neighbors |
| 760 |
– |
if (jbeg .le. jend) then |
| 761 |
– |
|
| 762 |
– |
do jnab = jbeg, jend |
| 763 |
– |
j = list(jnab) |
| 764 |
– |
|
| 765 |
– |
call get_interatomic_vector(q_group_Row(:,i), & |
| 766 |
– |
q_group_Col(:,j), d_grp, rgrpsq) |
| 555 |
|
|
| 768 |
– |
vab = 0.0d0 |
| 556 |
|
call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, & |
| 557 |
|
in_switching_region) |
| 558 |
|
|
| 559 |
< |
do ia = groupStart(i), groupStart(i+1)-1 |
| 773 |
< |
atom1 = groupList(ia) |
| 774 |
< |
|
| 775 |
< |
do jb = groupStart(j), groupStart(j+1)-1 |
| 776 |
< |
atom2 = groupList(jb) |
| 777 |
< |
write(*,*) 'doing ', atom1, atom2 |
| 778 |
< |
|
| 779 |
< |
call get_interatomic_vector(q_Row(:,atom1), & |
| 780 |
< |
q_Col(:,atom2), d_atm, ratmsq) |
| 781 |
< |
|
| 782 |
< |
call do_pair(atom1, atom2, ratmsq, d_atm, sw, & |
| 783 |
< |
do_pot, do_stress, & |
| 784 |
< |
u_l, A, f, t, pot_local, vpair) |
| 785 |
< |
|
| 786 |
< |
vab = vab + vpair |
| 787 |
< |
|
| 788 |
< |
enddo |
| 789 |
< |
enddo |
| 559 |
> |
n_in_j = groupStart(j+1) - groupStart(j) |
| 560 |
|
|
| 791 |
– |
if (in_switching_region) then |
| 792 |
– |
swderiv = vab*dswdr/rgrp |
| 793 |
– |
|
| 794 |
– |
do ia=groupStart(i), groupStart(i+1)-1 |
| 795 |
– |
atom1=groupList(ia) |
| 796 |
– |
mf = mfact(atom1) |
| 797 |
– |
f_Row(1,atom1) = f_Row(1,atom1) - swderiv*d_grp(1)*mf |
| 798 |
– |
f_Row(2,atom1) = f_Row(2,atom1) - swderiv*d_grp(2)*mf |
| 799 |
– |
f_Row(3,atom1) = f_Row(3,atom1) - swderiv*d_grp(3)*mf |
| 800 |
– |
enddo |
| 801 |
– |
|
| 802 |
– |
do jb=groupStart(j), groupStart(j+1)-1 |
| 803 |
– |
atom2=groupList(jb) |
| 804 |
– |
mf = mfact(atom2) |
| 805 |
– |
f_Col(1,atom2) = f_Col(1,atom2) + swderiv*d_grp(1)*mf |
| 806 |
– |
f_Col(2,atom2) = f_Col(2,atom2) + swderiv*d_grp(2)*mf |
| 807 |
– |
f_Col(3,atom2) = f_Col(3,atom2) + swderiv*d_grp(3)*mf |
| 808 |
– |
enddo |
| 809 |
– |
endif |
| 810 |
– |
|
| 811 |
– |
enddo |
| 812 |
– |
endif |
| 813 |
– |
enddo |
| 814 |
– |
endif |
| 815 |
– |
|
| 816 |
– |
#else |
| 817 |
– |
|
| 818 |
– |
if (update_nlist) then |
| 819 |
– |
|
| 820 |
– |
!! save current configuration, construct neighbor list, |
| 821 |
– |
!! and calculate forces |
| 822 |
– |
|
| 823 |
– |
call saveNeighborList(nGroup, q_group) |
| 824 |
– |
|
| 825 |
– |
neighborListSize = size(list) |
| 826 |
– |
nlist = 0 |
| 827 |
– |
|
| 828 |
– |
do i = 1, nGroup-1 |
| 829 |
– |
point(i) = nlist + 1 |
| 830 |
– |
|
| 831 |
– |
do j = i+1, nGroup |
| 832 |
– |
|
| 833 |
– |
call get_interatomic_vector(q_group(:,i), & |
| 834 |
– |
q_group(:,j), d_grp, rgrpsq) |
| 835 |
– |
|
| 836 |
– |
if (rgrpsq < rlistsq) then |
| 837 |
– |
nlist = nlist + 1 |
| 838 |
– |
|
| 839 |
– |
if (nlist > neighborListSize) then |
| 840 |
– |
call expandNeighborList(nGroup, listerror) |
| 841 |
– |
if (listerror /= 0) then |
| 842 |
– |
error = -1 |
| 843 |
– |
write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
| 844 |
– |
return |
| 845 |
– |
end if |
| 846 |
– |
neighborListSize = size(list) |
| 847 |
– |
endif |
| 848 |
– |
|
| 849 |
– |
list(nlist) = j |
| 850 |
– |
|
| 851 |
– |
vab = 0.0d0 |
| 852 |
– |
call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, & |
| 853 |
– |
in_switching_region) |
| 854 |
– |
|
| 561 |
|
do ia = groupStart(i), groupStart(i+1)-1 |
| 562 |
+ |
|
| 563 |
|
atom1 = groupList(ia) |
| 564 |
|
|
| 565 |
|
inner: do jb = groupStart(j), groupStart(j+1)-1 |
| 566 |
+ |
|
| 567 |
|
atom2 = groupList(jb) |
| 568 |
|
|
| 569 |
|
if (skipThisPair(atom1, atom2)) cycle inner |
| 570 |
|
|
| 571 |
< |
call get_interatomic_vector(q(:,atom1), & |
| 572 |
< |
q(:,atom2), d_atm, ratmsq) |
| 573 |
< |
|
| 574 |
< |
call do_pair(atom1, atom2, ratmsq, d_atm, sw, & |
| 575 |
< |
do_pot, do_stress, & |
| 576 |
< |
u_l, A, f, t, pot, vpair) |
| 577 |
< |
|
| 578 |
< |
vab = vab + vpair |
| 579 |
< |
|
| 571 |
> |
if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then |
| 572 |
> |
d_atm(1:3) = d_grp(1:3) |
| 573 |
> |
ratmsq = rgrpsq |
| 574 |
> |
else |
| 575 |
> |
#ifdef IS_MPI |
| 576 |
> |
call get_interatomic_vector(q_Row(:,atom1), & |
| 577 |
> |
q_Col(:,atom2), d_atm, ratmsq) |
| 578 |
> |
#else |
| 579 |
> |
call get_interatomic_vector(q(:,atom1), & |
| 580 |
> |
q(:,atom2), d_atm, ratmsq) |
| 581 |
> |
#endif |
| 582 |
> |
endif |
| 583 |
> |
if (loop .eq. PREPAIR_LOOP) then |
| 584 |
> |
#ifdef IS_MPI |
| 585 |
> |
call do_prepair(atom1, atom2, ratmsq, d_atm, sw, & |
| 586 |
> |
rgrpsq, d_grp, do_pot, do_stress, & |
| 587 |
> |
u_l, A, f, t, pot_local) |
| 588 |
> |
#else |
| 589 |
> |
call do_prepair(atom1, atom2, ratmsq, d_atm, sw, & |
| 590 |
> |
rgrpsq, d_grp, do_pot, do_stress, & |
| 591 |
> |
u_l, A, f, t, pot) |
| 592 |
> |
#endif |
| 593 |
> |
else |
| 594 |
> |
#ifdef IS_MPI |
| 595 |
> |
call do_pair(atom1, atom2, ratmsq, d_atm, sw, & |
| 596 |
> |
do_pot, & |
| 597 |
> |
u_l, A, f, t, pot_local, vpair, fpair) |
| 598 |
> |
#else |
| 599 |
> |
call do_pair(atom1, atom2, ratmsq, d_atm, sw, & |
| 600 |
> |
do_pot, & |
| 601 |
> |
u_l, A, f, t, pot, vpair, fpair) |
| 602 |
> |
#endif |
| 603 |
> |
vij = vij + vpair |
| 604 |
> |
fij(1:3) = fij(1:3) + fpair(1:3) |
| 605 |
> |
endif |
| 606 |
|
enddo inner |
| 607 |
|
enddo |
| 608 |
< |
|
| 609 |
< |
if (in_switching_region) then |
| 610 |
< |
swderiv = vab*dswdr/rgrp |
| 611 |
< |
do ia=groupStart(i), groupStart(i+1)-1 |
| 612 |
< |
atom1=groupList(ia) |
| 613 |
< |
mf = mfact(atom1) |
| 614 |
< |
f(1,atom1) = f(1,atom1) - swderiv*d_grp(1)*mf |
| 615 |
< |
f(2,atom1) = f(2,atom1) - swderiv*d_grp(2)*mf |
| 616 |
< |
f(3,atom1) = f(3,atom1) - swderiv*d_grp(3)*mf |
| 617 |
< |
enddo |
| 608 |
> |
|
| 609 |
> |
if (loop .eq. PAIR_LOOP) then |
| 610 |
> |
if (in_switching_region) then |
| 611 |
> |
swderiv = vij*dswdr/rgrp |
| 612 |
> |
fij(1) = fij(1) + swderiv*d_grp(1) |
| 613 |
> |
fij(2) = fij(2) + swderiv*d_grp(2) |
| 614 |
> |
fij(3) = fij(3) + swderiv*d_grp(3) |
| 615 |
> |
|
| 616 |
> |
do ia=groupStart(i), groupStart(i+1)-1 |
| 617 |
> |
atom1=groupList(ia) |
| 618 |
> |
mf = mfact(atom1) |
| 619 |
> |
#ifdef IS_MPI |
| 620 |
> |
f_Row(1,atom1) = f_Row(1,atom1) + swderiv*d_grp(1)*mf |
| 621 |
> |
f_Row(2,atom1) = f_Row(2,atom1) + swderiv*d_grp(2)*mf |
| 622 |
> |
f_Row(3,atom1) = f_Row(3,atom1) + swderiv*d_grp(3)*mf |
| 623 |
> |
#else |
| 624 |
> |
f(1,atom1) = f(1,atom1) + swderiv*d_grp(1)*mf |
| 625 |
> |
f(2,atom1) = f(2,atom1) + swderiv*d_grp(2)*mf |
| 626 |
> |
f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf |
| 627 |
> |
#endif |
| 628 |
> |
enddo |
| 629 |
> |
|
| 630 |
> |
do jb=groupStart(j), groupStart(j+1)-1 |
| 631 |
> |
atom2=groupList(jb) |
| 632 |
> |
mf = mfact(atom2) |
| 633 |
> |
#ifdef IS_MPI |
| 634 |
> |
f_Col(1,atom2) = f_Col(1,atom2) - swderiv*d_grp(1)*mf |
| 635 |
> |
f_Col(2,atom2) = f_Col(2,atom2) - swderiv*d_grp(2)*mf |
| 636 |
> |
f_Col(3,atom2) = f_Col(3,atom2) - swderiv*d_grp(3)*mf |
| 637 |
> |
#else |
| 638 |
> |
f(1,atom2) = f(1,atom2) - swderiv*d_grp(1)*mf |
| 639 |
> |
f(2,atom2) = f(2,atom2) - swderiv*d_grp(2)*mf |
| 640 |
> |
f(3,atom2) = f(3,atom2) - swderiv*d_grp(3)*mf |
| 641 |
> |
#endif |
| 642 |
> |
enddo |
| 643 |
> |
endif |
| 644 |
|
|
| 645 |
< |
do jb=groupStart(j), groupStart(j+1)-1 |
| 886 |
< |
atom2=groupList(jb) |
| 887 |
< |
mf = mfact(atom2) |
| 888 |
< |
f(1,atom2) = f(1,atom2) + swderiv*d_grp(1)*mf |
| 889 |
< |
f(2,atom2) = f(2,atom2) + swderiv*d_grp(2)*mf |
| 890 |
< |
f(3,atom2) = f(3,atom2) + swderiv*d_grp(3)*mf |
| 891 |
< |
enddo |
| 645 |
> |
if (do_stress) call add_stress_tensor(d_grp, fij) |
| 646 |
|
endif |
| 893 |
– |
|
| 647 |
|
end if |
| 648 |
|
enddo |
| 649 |
< |
enddo |
| 897 |
< |
point(nGroup) = nlist + 1 |
| 649 |
> |
enddo outer |
| 650 |
|
|
| 651 |
< |
else !! (of update_check) |
| 652 |
< |
|
| 653 |
< |
! use the list to find the neighbors |
| 654 |
< |
do i = 1, nGroup-1 |
| 655 |
< |
JBEG = POINT(i) |
| 656 |
< |
JEND = POINT(i+1) - 1 |
| 657 |
< |
! check that group i has neighbors |
| 658 |
< |
if (jbeg .le. jend) then |
| 659 |
< |
|
| 660 |
< |
do jnab = jbeg, jend |
| 661 |
< |
j = list(jnab) |
| 910 |
< |
|
| 911 |
< |
call get_interatomic_vector(q_group(:,i), & |
| 912 |
< |
q_group(:,j), d_grp, rgrpsq) |
| 913 |
< |
|
| 914 |
< |
vab = 0.0d0 |
| 915 |
< |
|
| 916 |
< |
call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, & |
| 917 |
< |
in_switching_region) |
| 918 |
< |
|
| 919 |
< |
do ia = groupStart(i), groupStart(i+1)-1 |
| 920 |
< |
atom1 = groupList(ia) |
| 921 |
< |
|
| 922 |
< |
do jb = groupStart(j), groupStart(j+1)-1 |
| 923 |
< |
atom2 = groupList(jb) |
| 924 |
< |
|
| 925 |
< |
call get_interatomic_vector(q(:,atom1), & |
| 926 |
< |
q(:,atom2), d_atm, ratmsq) |
| 927 |
< |
|
| 928 |
< |
call do_pair(atom1, atom2, ratmsq, d_atm, sw, & |
| 929 |
< |
do_pot, do_stress, & |
| 930 |
< |
u_l, A, f, t, pot, vpair) |
| 931 |
< |
|
| 932 |
< |
vab = vab + vpair |
| 933 |
< |
|
| 934 |
< |
enddo |
| 935 |
< |
enddo |
| 936 |
< |
|
| 937 |
< |
if (in_switching_region) then |
| 938 |
< |
swderiv = vab*dswdr/rgrp |
| 939 |
< |
|
| 940 |
< |
do ia=groupStart(i), groupStart(i+1)-1 |
| 941 |
< |
atom1=groupList(ia) |
| 942 |
< |
mf = mfact(atom1) |
| 943 |
< |
f(1,atom1) = f(1,atom1) - swderiv*d_grp(1)*mf |
| 944 |
< |
f(2,atom1) = f(2,atom1) - swderiv*d_grp(2)*mf |
| 945 |
< |
f(3,atom1) = f(3,atom1) - swderiv*d_grp(3)*mf |
| 946 |
< |
enddo |
| 947 |
< |
|
| 948 |
< |
do jb=groupStart(j), groupStart(j+1)-1 |
| 949 |
< |
atom2=groupList(jb) |
| 950 |
< |
mf = mfact(atom2) |
| 951 |
< |
f(1,atom2) = f(1,atom2) + swderiv*d_grp(1)*mf |
| 952 |
< |
f(2,atom2) = f(2,atom2) + swderiv*d_grp(2)*mf |
| 953 |
< |
f(3,atom2) = f(3,atom2) + swderiv*d_grp(3)*mf |
| 954 |
< |
enddo |
| 955 |
< |
endif |
| 956 |
< |
enddo |
| 651 |
> |
if (update_nlist) then |
| 652 |
> |
#ifdef IS_MPI |
| 653 |
> |
point(nrow_group + 1) = nlist + 1 |
| 654 |
> |
#else |
| 655 |
> |
point(nGroup) = nlist + 1 |
| 656 |
> |
#endif |
| 657 |
> |
if (loop .eq. PREPAIR_LOOP) then |
| 658 |
> |
! we just did the neighbor list update on the first |
| 659 |
> |
! pass, so we don't need to do it |
| 660 |
> |
! again on the second pass |
| 661 |
> |
update_nlist = .false. |
| 662 |
|
endif |
| 663 |
< |
enddo |
| 664 |
< |
endif |
| 665 |
< |
|
| 666 |
< |
#endif |
| 663 |
> |
endif |
| 664 |
> |
|
| 665 |
> |
if (loop .eq. PREPAIR_LOOP) then |
| 666 |
> |
call do_preforce(nlocal, pot) |
| 667 |
> |
endif |
| 668 |
> |
|
| 669 |
> |
enddo |
| 670 |
|
|
| 963 |
– |
! phew, done with main loop. |
| 964 |
– |
|
| 671 |
|
!! Do timing |
| 672 |
|
#ifdef PROFILE |
| 673 |
|
call cpu_time(forceTimeFinal) |
| 789 |
|
endif |
| 790 |
|
|
| 791 |
|
#endif |
| 792 |
< |
|
| 1087 |
< |
|
| 792 |
> |
|
| 793 |
|
end subroutine do_force_loop |
| 1089 |
– |
|
| 794 |
|
|
| 795 |
< |
subroutine do_pair(i, j, rijsq, d, sw, do_pot, do_stress, & |
| 796 |
< |
u_l, A, f, t, pot, vpair) |
| 795 |
> |
subroutine do_pair(i, j, rijsq, d, sw, do_pot, & |
| 796 |
> |
u_l, A, f, t, pot, vpair, fpair) |
| 797 |
|
|
| 798 |
|
real( kind = dp ) :: pot, vpair, sw |
| 799 |
+ |
real( kind = dp ), dimension(3) :: fpair |
| 800 |
|
real( kind = dp ), dimension(nLocal) :: mfact |
| 801 |
|
real( kind = dp ), dimension(3,nLocal) :: u_l |
| 802 |
|
real( kind = dp ), dimension(9,nLocal) :: A |
| 803 |
|
real( kind = dp ), dimension(3,nLocal) :: f |
| 804 |
|
real( kind = dp ), dimension(3,nLocal) :: t |
| 805 |
|
|
| 806 |
< |
logical, intent(inout) :: do_pot, do_stress |
| 806 |
> |
logical, intent(inout) :: do_pot |
| 807 |
|
integer, intent(in) :: i, j |
| 808 |
|
real ( kind = dp ), intent(inout) :: rijsq |
| 809 |
|
real ( kind = dp ) :: r |
| 812 |
|
|
| 813 |
|
r = sqrt(rijsq) |
| 814 |
|
vpair = 0.0d0 |
| 815 |
+ |
fpair(1:3) = 0.0d0 |
| 816 |
|
|
| 817 |
|
#ifdef IS_MPI |
| 818 |
|
if (tagRow(i) .eq. tagColumn(j)) then |
| 834 |
|
!write(*,'(3es12.3)') sw, vpair, pot |
| 835 |
|
!write(*,*) |
| 836 |
|
|
| 837 |
< |
call do_lj_pair(i, j, d, r, rijsq, sw, vpair, pot, f, do_pot, & |
| 1132 |
< |
do_stress) |
| 837 |
> |
call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot) |
| 838 |
|
endif |
| 839 |
|
|
| 840 |
|
endif |
| 842 |
|
if (FF_uses_charges .and. SIM_uses_charges) then |
| 843 |
|
|
| 844 |
|
if (PropertyMap(me_i)%is_Charge .and. PropertyMap(me_j)%is_Charge) then |
| 845 |
< |
call do_charge_pair(i, j, d, r, rijsq, sw, vpair, pot, f, do_pot, & |
| 1141 |
< |
do_stress) |
| 845 |
> |
call do_charge_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot) |
| 846 |
|
endif |
| 847 |
|
|
| 848 |
|
endif |
| 850 |
|
if (FF_uses_dipoles .and. SIM_uses_dipoles) then |
| 851 |
|
|
| 852 |
|
if ( PropertyMap(me_i)%is_DP .and. PropertyMap(me_j)%is_DP) then |
| 853 |
< |
call do_dipole_pair(i, j, d, r, rijsq, sw, vpair, pot, u_l, f, t, & |
| 854 |
< |
do_pot, do_stress) |
| 853 |
> |
call do_dipole_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, u_l, f, t, & |
| 854 |
> |
do_pot) |
| 855 |
|
if (FF_uses_RF .and. SIM_uses_RF) then |
| 856 |
|
call accumulate_rf(i, j, r, u_l, sw) |
| 857 |
< |
call rf_correct_forces(i, j, d, r, u_l, sw, f, do_stress) |
| 857 |
> |
call rf_correct_forces(i, j, d, r, u_l, sw, f, fpair) |
| 858 |
|
endif |
| 859 |
|
endif |
| 860 |
|
|
| 863 |
|
if (FF_uses_Sticky .and. SIM_uses_sticky) then |
| 864 |
|
|
| 865 |
|
if ( PropertyMap(me_i)%is_Sticky .and. PropertyMap(me_j)%is_Sticky) then |
| 866 |
< |
call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, pot, A, f, t, & |
| 867 |
< |
do_pot, do_stress) |
| 866 |
> |
call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, A, f, t, & |
| 867 |
> |
do_pot) |
| 868 |
|
endif |
| 869 |
|
|
| 870 |
|
endif |
| 873 |
|
if (FF_uses_GB .and. SIM_uses_GB) then |
| 874 |
|
|
| 875 |
|
if ( PropertyMap(me_i)%is_GB .and. PropertyMap(me_j)%is_GB) then |
| 876 |
< |
call do_gb_pair(i, j, d, r, rijsq, sw, vpair, pot, u_l, f, t, & |
| 877 |
< |
do_pot, do_stress) |
| 876 |
> |
call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, u_l, f, t, & |
| 877 |
> |
do_pot) |
| 878 |
|
endif |
| 879 |
|
|
| 880 |
|
endif |
| 882 |
|
if (FF_uses_EAM .and. SIM_uses_EAM) then |
| 883 |
|
|
| 884 |
|
if ( PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) then |
| 885 |
< |
call do_eam_pair(i, j, d, r, rijsq, sw, vpair, pot, f, & |
| 886 |
< |
do_pot, do_stress) |
| 885 |
> |
call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, & |
| 886 |
> |
do_pot) |
| 887 |
|
endif |
| 888 |
|
|
| 889 |
|
endif |
| 890 |
|
|
| 891 |
|
end subroutine do_pair |
| 892 |
|
|
| 893 |
< |
subroutine do_prepair(i, j, rijsq, d, rcijsq, dc, & |
| 893 |
> |
subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, & |
| 894 |
|
do_pot, do_stress, u_l, A, f, t, pot) |
| 895 |
< |
real( kind = dp ) :: pot |
| 895 |
> |
|
| 896 |
> |
real( kind = dp ) :: pot, sw |
| 897 |
|
real( kind = dp ), dimension(3,nLocal) :: u_l |
| 898 |
|
real (kind=dp), dimension(9,nLocal) :: A |
| 899 |
|
real (kind=dp), dimension(3,nLocal) :: f |
| 920 |
|
|
| 921 |
|
#ifdef IS_MPI |
| 922 |
|
if (tagRow(i) .eq. tagColumn(j)) then |
| 923 |
< |
write(0,*) 'do_pair is doing', i , j, tagRow(i), tagColumn(j) |
| 923 |
> |
write(0,*) 'do_prepair is doing', i , j, tagRow(i), tagColumn(j) |
| 924 |
|
endif |
| 925 |
|
|
| 926 |
|
me_i = atid_row(i) |
| 932 |
|
me_j = atid(j) |
| 933 |
|
|
| 934 |
|
#endif |
| 935 |
< |
|
| 935 |
> |
|
| 936 |
|
if (FF_uses_EAM .and. SIM_uses_EAM) then |
| 937 |
< |
|
| 937 |
> |
|
| 938 |
|
if (PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) & |
| 939 |
|
call calc_EAM_prepair_rho(i, j, d, r, rijsq ) |
| 940 |
< |
|
| 940 |
> |
|
| 941 |
|
endif |
| 942 |
|
|
| 943 |
|
end subroutine do_prepair |
| 944 |
< |
|
| 945 |
< |
|
| 1241 |
< |
|
| 1242 |
< |
|
| 944 |
> |
|
| 945 |
> |
|
| 946 |
|
subroutine do_preforce(nlocal,pot) |
| 947 |
|
integer :: nlocal |
| 948 |
|
real( kind = dp ) :: pot |
| 1121 |
|
endif |
| 1122 |
|
enddo |
| 1123 |
|
|
| 1124 |
< |
do i = 1, nExcludes_local |
| 1125 |
< |
if (excludesLocal(1,i) == unique_id_1) then |
| 1126 |
< |
if (excludesLocal(2,i) == unique_id_2) then |
| 1127 |
< |
skip_it = .true. |
| 1425 |
< |
return |
| 1426 |
< |
endif |
| 1427 |
< |
else |
| 1428 |
< |
if (excludesLocal(1,i) == unique_id_2) then |
| 1429 |
< |
if (excludesLocal(2,i) == unique_id_1) then |
| 1430 |
< |
skip_it = .true. |
| 1431 |
< |
return |
| 1432 |
< |
endif |
| 1433 |
< |
endif |
| 1124 |
> |
do i = 1, nSkipsForAtom(unique_id_1) |
| 1125 |
> |
if (skipsForAtom(unique_id_1, i) .eq. unique_id_2) then |
| 1126 |
> |
skip_it = .true. |
| 1127 |
> |
return |
| 1128 |
|
endif |
| 1129 |
|
end do |
| 1130 |
|
|
| 1155 |
|
#endif |
| 1156 |
|
|
| 1157 |
|
!! This cleans componets of force arrays belonging only to fortran |
| 1158 |
+ |
|
| 1159 |
+ |
subroutine add_stress_tensor(dpair, fpair) |
| 1160 |
+ |
|
| 1161 |
+ |
real( kind = dp ), dimension(3), intent(in) :: dpair, fpair |
| 1162 |
+ |
|
| 1163 |
+ |
! because the d vector is the rj - ri vector, and |
| 1164 |
+ |
! because fx, fy, fz are the force on atom i, we need a |
| 1165 |
+ |
! negative sign here: |
| 1166 |
+ |
|
| 1167 |
+ |
tau_Temp(1) = tau_Temp(1) - dpair(1) * fpair(1) |
| 1168 |
+ |
tau_Temp(2) = tau_Temp(2) - dpair(1) * fpair(2) |
| 1169 |
+ |
tau_Temp(3) = tau_Temp(3) - dpair(1) * fpair(3) |
| 1170 |
+ |
tau_Temp(4) = tau_Temp(4) - dpair(2) * fpair(1) |
| 1171 |
+ |
tau_Temp(5) = tau_Temp(5) - dpair(2) * fpair(2) |
| 1172 |
+ |
tau_Temp(6) = tau_Temp(6) - dpair(2) * fpair(3) |
| 1173 |
+ |
tau_Temp(7) = tau_Temp(7) - dpair(3) * fpair(1) |
| 1174 |
+ |
tau_Temp(8) = tau_Temp(8) - dpair(3) * fpair(2) |
| 1175 |
+ |
tau_Temp(9) = tau_Temp(9) - dpair(3) * fpair(3) |
| 1176 |
+ |
|
| 1177 |
+ |
!write(*,'(6es12.3)') fpair(1:3), tau_Temp(1), tau_Temp(5), tau_temp(9) |
| 1178 |
+ |
virial_Temp = virial_Temp + & |
| 1179 |
+ |
(tau_Temp(1) + tau_Temp(5) + tau_Temp(9)) |
| 1180 |
+ |
|
| 1181 |
+ |
end subroutine add_stress_tensor |
| 1182 |
|
|
| 1183 |
|
end module do_Forces |
| 1184 |
+ |
|
