| 4 |
|
|
| 5 |
|
!! @author Charles F. Vardeman II |
| 6 |
|
!! @author Matthew Meineke |
| 7 |
< |
!! @version $Id: do_Forces.F90,v 1.60 2004-05-21 15:58:40 gezelter Exp $, $Date: 2004-05-21 15:58:40 $, $Name: not supported by cvs2svn $, $Revision: 1.60 $ |
| 7 |
> |
!! @version $Id: do_Forces.F90,v 1.61 2004-05-24 21:03:25 gezelter Exp $, $Date: 2004-05-24 21:03:25 $, $Name: not supported by cvs2svn $, $Revision: 1.61 $ |
| 8 |
|
|
| 9 |
|
module do_Forces |
| 10 |
|
use force_globals |
| 400 |
|
integer :: natoms |
| 401 |
|
logical :: update_nlist |
| 402 |
|
integer :: i, j, jbeg, jend, jnab |
| 403 |
+ |
integer :: istart, iend, jstart |
| 404 |
|
integer :: ia, jb, atom1, atom2 |
| 405 |
|
integer :: nlist |
| 406 |
|
real( kind = DP ) :: ratmsq, rgrpsq, rgrp, vpair, vij |
| 407 |
|
real( kind = DP ) :: sw, dswdr, swderiv, mf |
| 408 |
< |
real(kind=dp),dimension(3) :: d_atm, d_grp |
| 408 |
> |
real(kind=dp),dimension(3) :: d_atm, d_grp, fpair, fij |
| 409 |
|
real(kind=dp) :: rfpot, mu_i, virial |
| 410 |
|
integer :: me_i, me_j, n_in_i, n_in_j |
| 411 |
|
logical :: is_dp_i |
| 476 |
|
!! if_mpi_gather_stuff_from_prepair_to_main_loop |
| 477 |
|
|
| 478 |
|
!--------------------PREFORCE LOOP----------->>>>>>>>>>>>>>>>>>>>>>>>>>> |
| 479 |
< |
#ifdef IS_MPI |
| 479 |
< |
|
| 479 |
> |
|
| 480 |
|
if (update_nlist) then |
| 481 |
|
|
| 482 |
|
!! save current configuration, construct neighbor list, |
| 483 |
|
!! and calculate forces |
| 484 |
< |
|
| 484 |
> |
|
| 485 |
|
call saveNeighborList(nGroup, q_group) |
| 486 |
|
|
| 487 |
|
neighborListSize = size(list) |
| 488 |
|
nlist = 0 |
| 489 |
|
|
| 490 |
< |
do i = 1, nrow_group |
| 490 |
> |
istart = 1 |
| 491 |
> |
#ifdef IS_MPI |
| 492 |
> |
iend = nrow_group |
| 493 |
> |
#else |
| 494 |
> |
iend = nGroup - 1 |
| 495 |
> |
#endif |
| 496 |
> |
do i = istart, iend |
| 497 |
> |
|
| 498 |
|
point(i) = nlist + 1 |
| 499 |
|
|
| 500 |
< |
do j = 1, ncol_group |
| 500 |
> |
n_in_i = groupStart(i+1) - groupStart(i) |
| 501 |
> |
|
| 502 |
> |
#ifdef IS_MPI |
| 503 |
> |
jstart = 1 |
| 504 |
> |
jend = ncol_group |
| 505 |
> |
#else |
| 506 |
> |
jstart = i+1 |
| 507 |
> |
jend = nGroup |
| 508 |
> |
#endif |
| 509 |
> |
do j = jstart, jend |
| 510 |
|
|
| 511 |
+ |
#ifdef IS_MPI |
| 512 |
|
call get_interatomic_vector(q_group_Row(:,i), & |
| 513 |
|
q_group_Col(:,j), d_grp, rgrpsq) |
| 514 |
< |
|
| 514 |
> |
#else |
| 515 |
> |
call get_interatomic_vector(q_group(:,i), & |
| 516 |
> |
q_group(:,j), d_grp, rgrpsq) |
| 517 |
> |
#endif |
| 518 |
|
if (rgrpsq < rlistsq) then |
| 519 |
|
nlist = nlist + 1 |
| 520 |
|
|
| 528 |
|
neighborListSize = size(list) |
| 529 |
|
endif |
| 530 |
|
|
| 531 |
< |
list(nlist) = j |
| 531 |
> |
list(nlist) = j |
| 532 |
|
|
| 533 |
+ |
call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, & |
| 534 |
+ |
in_switching_region) |
| 535 |
+ |
|
| 536 |
+ |
n_in_j = groupStart(j+1) - groupStart(j) |
| 537 |
+ |
|
| 538 |
|
do ia = groupStart(i), groupStart(i+1)-1 |
| 539 |
|
atom1 = groupList(ia) |
| 540 |
< |
|
| 540 |
> |
|
| 541 |
|
prepair_inner1: do jb = groupStart(j), groupStart(j+1)-1 |
| 542 |
< |
atom2 = groupList(jb) |
| 542 |
> |
atom2 = groupList(jb) |
| 543 |
|
|
| 544 |
|
if (skipThisPair(atom1, atom2)) cycle prepair_inner1 |
| 545 |
|
|
| 546 |
< |
call get_interatomic_vector(q_Row(:,atom1), & |
| 547 |
< |
q_Col(:,atom2), d_atm, ratmsq) |
| 548 |
< |
|
| 549 |
< |
call do_prepair(atom1, atom2, ratmsq, d_atm, & |
| 546 |
> |
if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then |
| 547 |
> |
d_atm(1:3) = d_grp(1:3) |
| 548 |
> |
ratmsq = rgrpsq |
| 549 |
> |
else |
| 550 |
> |
#ifdef IS_MPI |
| 551 |
> |
call get_interatomic_vector(q_Row(:,atom1), & |
| 552 |
> |
q_Col(:,atom2), d_atm, ratmsq) |
| 553 |
> |
#else |
| 554 |
> |
call get_interatomic_vector(q(:,atom1), & |
| 555 |
> |
q(:,atom2), d_atm, ratmsq) |
| 556 |
> |
#endif |
| 557 |
> |
endif |
| 558 |
> |
#ifdef IS_MPI |
| 559 |
> |
call do_prepair(atom1, atom2, ratmsq, d_atm, sw, & |
| 560 |
|
rgrpsq, d_grp, do_pot, do_stress, & |
| 561 |
|
u_l, A, f, t, pot_local) |
| 562 |
< |
|
| 562 |
> |
#else |
| 563 |
> |
call do_prepair(atom1, atom2, ratmsq, d_atm, sw, & |
| 564 |
> |
rgrpsq, d_grp, do_pot, do_stress, & |
| 565 |
> |
u_l, A, f, t, pot) |
| 566 |
> |
#endif |
| 567 |
|
enddo prepair_inner1 |
| 568 |
|
enddo |
| 569 |
+ |
|
| 570 |
|
end if |
| 571 |
|
enddo |
| 572 |
|
enddo |
| 573 |
< |
point(nrow_group + 1) = nlist + 1 |
| 574 |
< |
|
| 573 |
> |
|
| 574 |
> |
#ifdef IS_MPI |
| 575 |
> |
point(nrow_group + 1) = nlist + 1 |
| 576 |
> |
#else |
| 577 |
> |
point(nGroup) = nlist + 1 |
| 578 |
> |
#endif |
| 579 |
> |
|
| 580 |
|
else !! (of update_check) |
| 581 |
|
|
| 582 |
|
! use the list to find the neighbors |
| 583 |
< |
do i = 1, nrow_group |
| 583 |
> |
|
| 584 |
> |
istart = 1 |
| 585 |
> |
#ifdef IS_MPI |
| 586 |
> |
iend = nrow_group |
| 587 |
> |
#else |
| 588 |
> |
iend = nGroup - 1 |
| 589 |
> |
#endif |
| 590 |
> |
|
| 591 |
> |
do i = istart, iend |
| 592 |
> |
|
| 593 |
> |
n_in_i = groupStart(i+1) - groupStart(i) |
| 594 |
> |
|
| 595 |
|
JBEG = POINT(i) |
| 596 |
|
JEND = POINT(i+1) - 1 |
| 597 |
|
! check that group i has neighbors |
| 600 |
|
do jnab = jbeg, jend |
| 601 |
|
j = list(jnab) |
| 602 |
|
|
| 603 |
< |
do ia = groupStart(i), groupStart(i+1)-1 |
| 604 |
< |
atom1 = groupList(ia) |
| 605 |
< |
|
| 550 |
< |
prepair_inner2: do jb = groupStart(j), groupStart(j+1)-1 |
| 551 |
< |
atom2 = groupList(jb) |
| 552 |
< |
|
| 553 |
< |
if (skipThisPair(atom1, atom2)) cycle prepair_inner2 |
| 554 |
< |
|
| 555 |
< |
call get_interatomic_vector(q_Row(:,atom1), & |
| 556 |
< |
q_Col(:,atom2), d_atm, ratmsq) |
| 557 |
< |
|
| 558 |
< |
call do_prepair(atom1, atom2, ratmsq, d_atm, & |
| 559 |
< |
rgrpsq, d_grp, do_pot, do_stress, & |
| 560 |
< |
u_l, A, f, t, pot_local) |
| 561 |
< |
|
| 562 |
< |
enddo prepair_inner2 |
| 563 |
< |
enddo |
| 564 |
< |
enddo |
| 565 |
< |
endif |
| 566 |
< |
enddo |
| 567 |
< |
endif |
| 568 |
< |
|
| 603 |
> |
#ifdef IS_MPI |
| 604 |
> |
call get_interatomic_vector(q_group_Row(:,i), & |
| 605 |
> |
q_group_Col(:,j), d_grp, rgrpsq) |
| 606 |
|
#else |
| 607 |
< |
|
| 608 |
< |
if (update_nlist) then |
| 609 |
< |
|
| 610 |
< |
!! save current configuration, construct neighbor list, |
| 611 |
< |
!! and calculate forces |
| 575 |
< |
|
| 576 |
< |
call saveNeighborList(nGroup, q_group) |
| 577 |
< |
|
| 578 |
< |
neighborListSize = size(list) |
| 579 |
< |
nlist = 0 |
| 580 |
< |
|
| 581 |
< |
do i = 1, nGroup-1 |
| 582 |
< |
point(i) = nlist + 1 |
| 583 |
< |
|
| 584 |
< |
do j = i+1, nGroup |
| 585 |
< |
|
| 586 |
< |
call get_interatomic_vector(q_group(:,i), & |
| 587 |
< |
q_group(:,j), d_grp, rgrpsq) |
| 588 |
< |
|
| 589 |
< |
if (rgrpsq < rlistsq) then |
| 590 |
< |
nlist = nlist + 1 |
| 591 |
< |
|
| 592 |
< |
if (nlist > neighborListSize) then |
| 593 |
< |
call expandNeighborList(nGroup, listerror) |
| 594 |
< |
if (listerror /= 0) then |
| 595 |
< |
error = -1 |
| 596 |
< |
write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
| 597 |
< |
return |
| 598 |
< |
end if |
| 599 |
< |
neighborListSize = size(list) |
| 600 |
< |
endif |
| 607 |
> |
call get_interatomic_vector(q_group(:,i), & |
| 608 |
> |
q_group(:,j), d_grp, rgrpsq) |
| 609 |
> |
#endif |
| 610 |
> |
call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, & |
| 611 |
> |
in_switching_region) |
| 612 |
|
|
| 613 |
< |
list(nlist) = j |
| 613 |
> |
n_in_j = groupStart(j+1) - groupStart(j) |
| 614 |
|
|
| 615 |
|
do ia = groupStart(i), groupStart(i+1)-1 |
| 616 |
|
atom1 = groupList(ia) |
| 617 |
|
|
| 607 |
– |
prepair_inner1: do jb = groupStart(j), groupStart(j+1)-1 |
| 608 |
– |
atom2 = groupList(jb) |
| 609 |
– |
|
| 610 |
– |
if (skipThisPair(atom1, atom2)) cycle prepair_inner1 |
| 611 |
– |
|
| 612 |
– |
call get_interatomic_vector(q(:,atom1), & |
| 613 |
– |
q(:,atom2), d_atm, ratmsq) |
| 614 |
– |
|
| 615 |
– |
call do_prepair(atom1, atom2, ratmsq, d_atm, & |
| 616 |
– |
rgrpsq, d_grp, do_pot, do_stress, & |
| 617 |
– |
u_l, A, f, t, pot) |
| 618 |
– |
|
| 619 |
– |
enddo prepair_inner1 |
| 620 |
– |
enddo |
| 621 |
– |
end if |
| 622 |
– |
enddo |
| 623 |
– |
enddo |
| 624 |
– |
point(nGroup) = nlist + 1 |
| 625 |
– |
|
| 626 |
– |
else !! (of update_check) |
| 627 |
– |
|
| 628 |
– |
! use the list to find the neighbors |
| 629 |
– |
do i = 1, nGroup-1 |
| 630 |
– |
JBEG = POINT(i) |
| 631 |
– |
JEND = POINT(i+1) - 1 |
| 632 |
– |
! check that group i has neighbors |
| 633 |
– |
if (jbeg .le. jend) then |
| 634 |
– |
|
| 635 |
– |
do jnab = jbeg, jend |
| 636 |
– |
j = list(jnab) |
| 637 |
– |
|
| 638 |
– |
do ia = groupStart(i), groupStart(i+1)-1 |
| 639 |
– |
atom1 = groupList(ia) |
| 640 |
– |
|
| 618 |
|
prepair_inner2: do jb = groupStart(j), groupStart(j+1)-1 |
| 619 |
+ |
|
| 620 |
|
atom2 = groupList(jb) |
| 621 |
|
|
| 622 |
|
if (skipThisPair(atom1, atom2)) cycle prepair_inner2 |
| 645 |
– |
|
| 646 |
– |
call get_interatomic_vector(q(:,atom1), & |
| 647 |
– |
q(:,atom2), d_atm, ratmsq) |
| 623 |
|
|
| 624 |
< |
call do_prepair(atom1, atom2, ratmsq, d_atm, & |
| 624 |
> |
if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then |
| 625 |
> |
d_atm(1:3) = d_grp(1:3) |
| 626 |
> |
ratmsq = rgrpsq |
| 627 |
> |
else |
| 628 |
> |
#ifdef IS_MPI |
| 629 |
> |
call get_interatomic_vector(q_Row(:,atom1), & |
| 630 |
> |
q_Col(:,atom2), d_atm, ratmsq) |
| 631 |
> |
#else |
| 632 |
> |
call get_interatomic_vector(q(:,atom1), & |
| 633 |
> |
q(:,atom2), d_atm, ratmsq) |
| 634 |
> |
#endif |
| 635 |
> |
endif |
| 636 |
> |
|
| 637 |
> |
#ifdef IS_MPI |
| 638 |
> |
call do_prepair(atom1, atom2, ratmsq, d_atm, sw, & |
| 639 |
|
rgrpsq, d_grp, do_pot, do_stress, & |
| 640 |
+ |
u_l, A, f, t, pot_local) |
| 641 |
+ |
#else |
| 642 |
+ |
call do_prepair(atom1, atom2, ratmsq, d_atm, sw, & |
| 643 |
+ |
rgrpsq, d_grp, do_pot, do_stress, & |
| 644 |
|
u_l, A, f, t, pot) |
| 645 |
< |
|
| 645 |
> |
#endif |
| 646 |
|
enddo prepair_inner2 |
| 647 |
|
enddo |
| 648 |
|
enddo |
| 649 |
|
endif |
| 650 |
|
enddo |
| 651 |
|
endif |
| 659 |
– |
|
| 660 |
– |
#endif |
| 661 |
– |
|
| 652 |
|
!! Do rest of preforce calculations |
| 653 |
|
!! do necessary preforce calculations |
| 654 |
|
call do_preforce(nlocal,pot) |
| 657 |
|
else |
| 658 |
|
!! See if we need to update neighbor lists for non pre-pair |
| 659 |
|
call checkNeighborList(nGroup, q_group, listSkin, update_nlist) |
| 660 |
< |
endif |
| 660 |
> |
end if |
| 661 |
|
|
| 662 |
|
!---------------------------------MAIN Pair LOOP->>>>>>>>>>>>> |
| 663 |
< |
|
| 674 |
< |
#ifdef IS_MPI |
| 675 |
< |
|
| 663 |
> |
|
| 664 |
|
if (update_nlist) then |
| 665 |
|
|
| 666 |
|
!! save current configuration, construct neighbor list, |
| 670 |
|
|
| 671 |
|
neighborListSize = size(list) |
| 672 |
|
nlist = 0 |
| 673 |
< |
|
| 674 |
< |
do i = 1, nrow_group |
| 673 |
> |
|
| 674 |
> |
istart = 1 |
| 675 |
> |
#ifdef IS_MPI |
| 676 |
> |
iend = nrow_group |
| 677 |
> |
#else |
| 678 |
> |
iend = nGroup - 1 |
| 679 |
> |
#endif |
| 680 |
> |
do i = istart, iend |
| 681 |
|
|
| 682 |
|
point(i) = nlist + 1 |
| 683 |
|
|
| 684 |
|
n_in_i = groupStart(i+1) - groupStart(i) |
| 685 |
|
|
| 686 |
< |
do j = 1, ncol_group |
| 686 |
> |
#ifdef IS_MPI |
| 687 |
> |
jstart = 1 |
| 688 |
> |
jend = ncol_group |
| 689 |
> |
#else |
| 690 |
> |
jstart = i+1 |
| 691 |
> |
jend = nGroup |
| 692 |
> |
#endif |
| 693 |
> |
do j = jstart, jend |
| 694 |
|
|
| 695 |
+ |
#ifdef IS_MPI |
| 696 |
|
call get_interatomic_vector(q_group_Row(:,i), & |
| 697 |
|
q_group_Col(:,j), d_grp, rgrpsq) |
| 698 |
< |
|
| 698 |
> |
#else |
| 699 |
> |
call get_interatomic_vector(q_group(:,i), & |
| 700 |
> |
q_group(:,j), d_grp, rgrpsq) |
| 701 |
> |
#endif |
| 702 |
|
if (rgrpsq < rlistsq) then |
| 703 |
|
nlist = nlist + 1 |
| 704 |
|
|
| 714 |
|
|
| 715 |
|
list(nlist) = j |
| 716 |
|
|
| 717 |
< |
vij = 0.0d0 |
| 718 |
< |
|
| 717 |
> |
vij = 0.0d0 |
| 718 |
> |
fij(1:3) = 0.0d0 |
| 719 |
> |
|
| 720 |
|
call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, & |
| 721 |
|
in_switching_region) |
| 722 |
|
|
| 734 |
|
d_atm(1:3) = d_grp(1:3) |
| 735 |
|
ratmsq = rgrpsq |
| 736 |
|
else |
| 737 |
+ |
#ifdef IS_MPI |
| 738 |
|
call get_interatomic_vector(q_Row(:,atom1), & |
| 739 |
|
q_Col(:,atom2), d_atm, ratmsq) |
| 740 |
+ |
#else |
| 741 |
+ |
call get_interatomic_vector(q(:,atom1), & |
| 742 |
+ |
q(:,atom2), d_atm, ratmsq) |
| 743 |
+ |
#endif |
| 744 |
|
endif |
| 745 |
< |
|
| 745 |
> |
#ifdef IS_MPI |
| 746 |
|
call do_pair(atom1, atom2, ratmsq, d_atm, sw, & |
| 747 |
< |
do_pot, do_stress, & |
| 748 |
< |
u_l, A, f, t, pot_local, vpair) |
| 749 |
< |
|
| 747 |
> |
do_pot, & |
| 748 |
> |
u_l, A, f, t, pot_local, vpair, fpair) |
| 749 |
> |
#else |
| 750 |
> |
call do_pair(atom1, atom2, ratmsq, d_atm, sw, & |
| 751 |
> |
do_pot, & |
| 752 |
> |
u_l, A, f, t, pot, vpair, fpair) |
| 753 |
> |
#endif |
| 754 |
|
vij = vij + vpair |
| 755 |
+ |
fij(1:3) = fij(1:3) + fpair(1:3) |
| 756 |
+ |
|
| 757 |
|
enddo inner1 |
| 758 |
|
enddo |
| 759 |
|
|
| 760 |
|
if (in_switching_region) then |
| 761 |
|
swderiv = vij*dswdr/rgrp |
| 762 |
+ |
fij(1) = fij(1) + swderiv*d_grp(1) |
| 763 |
+ |
fij(2) = fij(2) + swderiv*d_grp(2) |
| 764 |
+ |
fij(3) = fij(3) + swderiv*d_grp(3) |
| 765 |
|
|
| 766 |
|
do ia=groupStart(i), groupStart(i+1)-1 |
| 767 |
|
atom1=groupList(ia) |
| 768 |
|
mf = mfact(atom1) |
| 769 |
+ |
#ifdef IS_MPI |
| 770 |
|
f_Row(1,atom1) = f_Row(1,atom1) + swderiv*d_grp(1)*mf |
| 771 |
|
f_Row(2,atom1) = f_Row(2,atom1) + swderiv*d_grp(2)*mf |
| 772 |
|
f_Row(3,atom1) = f_Row(3,atom1) + swderiv*d_grp(3)*mf |
| 773 |
+ |
#else |
| 774 |
+ |
f(1,atom1) = f(1,atom1) + swderiv*d_grp(1)*mf |
| 775 |
+ |
f(2,atom1) = f(2,atom1) + swderiv*d_grp(2)*mf |
| 776 |
+ |
f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf |
| 777 |
+ |
#endif |
| 778 |
|
enddo |
| 779 |
|
|
| 780 |
|
do jb=groupStart(j), groupStart(j+1)-1 |
| 781 |
|
atom2=groupList(jb) |
| 782 |
|
mf = mfact(atom2) |
| 783 |
+ |
#ifdef IS_MPI |
| 784 |
|
f_Col(1,atom2) = f_Col(1,atom2) - swderiv*d_grp(1)*mf |
| 785 |
|
f_Col(2,atom2) = f_Col(2,atom2) - swderiv*d_grp(2)*mf |
| 786 |
|
f_Col(3,atom2) = f_Col(3,atom2) - swderiv*d_grp(3)*mf |
| 787 |
+ |
#else |
| 788 |
+ |
f(1,atom2) = f(1,atom2) - swderiv*d_grp(1)*mf |
| 789 |
+ |
f(2,atom2) = f(2,atom2) - swderiv*d_grp(2)*mf |
| 790 |
+ |
f(3,atom2) = f(3,atom2) - swderiv*d_grp(3)*mf |
| 791 |
+ |
#endif |
| 792 |
|
enddo |
| 793 |
|
endif |
| 794 |
|
|
| 795 |
+ |
if (do_stress) call add_stress_tensor(d_grp, fij) |
| 796 |
+ |
|
| 797 |
|
end if |
| 798 |
|
enddo |
| 799 |
|
enddo |
| 800 |
|
|
| 801 |
< |
point(nrow_group + 1) = nlist + 1 |
| 801 |
> |
#ifdef IS_MPI |
| 802 |
> |
point(nrow_group + 1) = nlist + 1 |
| 803 |
> |
#else |
| 804 |
> |
point(nGroup) = nlist + 1 |
| 805 |
> |
#endif |
| 806 |
|
|
| 807 |
|
else !! (of update_check) |
| 808 |
|
|
| 809 |
|
! use the list to find the neighbors |
| 772 |
– |
do i = 1, nrow_group |
| 810 |
|
|
| 811 |
+ |
istart = 1 |
| 812 |
+ |
#ifdef IS_MPI |
| 813 |
+ |
iend = nrow_group |
| 814 |
+ |
#else |
| 815 |
+ |
iend = nGroup - 1 |
| 816 |
+ |
#endif |
| 817 |
+ |
|
| 818 |
+ |
do i = istart, iend |
| 819 |
+ |
|
| 820 |
|
n_in_i = groupStart(i+1) - groupStart(i) |
| 821 |
|
|
| 822 |
|
JBEG = POINT(i) |
| 827 |
|
do jnab = jbeg, jend |
| 828 |
|
j = list(jnab) |
| 829 |
|
|
| 830 |
+ |
#ifdef IS_MPI |
| 831 |
|
call get_interatomic_vector(q_group_Row(:,i), & |
| 832 |
|
q_group_Col(:,j), d_grp, rgrpsq) |
| 833 |
< |
|
| 833 |
> |
#else |
| 834 |
> |
call get_interatomic_vector(q_group(:,i), & |
| 835 |
> |
q_group(:,j), d_grp, rgrpsq) |
| 836 |
> |
#endif |
| 837 |
|
vij = 0.0d0 |
| 838 |
+ |
fij(1:3) = 0.0d0 |
| 839 |
+ |
|
| 840 |
|
call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, & |
| 841 |
|
in_switching_region) |
| 842 |
|
|
| 846 |
|
atom1 = groupList(ia) |
| 847 |
|
|
| 848 |
|
inner2: do jb = groupStart(j), groupStart(j+1)-1 |
| 849 |
+ |
|
| 850 |
|
atom2 = groupList(jb) |
| 851 |
|
|
| 852 |
|
if (skipThisPair(atom1, atom2)) cycle inner2 |
| 855 |
|
d_atm(1:3) = d_grp(1:3) |
| 856 |
|
ratmsq = rgrpsq |
| 857 |
|
else |
| 858 |
+ |
#ifdef IS_MPI |
| 859 |
|
call get_interatomic_vector(q_Row(:,atom1), & |
| 860 |
|
q_Col(:,atom2), d_atm, ratmsq) |
| 861 |
+ |
#else |
| 862 |
+ |
call get_interatomic_vector(q(:,atom1), & |
| 863 |
+ |
q(:,atom2), d_atm, ratmsq) |
| 864 |
+ |
#endif |
| 865 |
|
endif |
| 866 |
< |
|
| 866 |
> |
#ifdef IS_MPI |
| 867 |
|
call do_pair(atom1, atom2, ratmsq, d_atm, sw, & |
| 868 |
< |
do_pot, do_stress, & |
| 869 |
< |
u_l, A, f, t, pot_local, vpair) |
| 870 |
< |
|
| 868 |
> |
do_pot, & |
| 869 |
> |
u_l, A, f, t, pot_local, vpair, fpair) |
| 870 |
> |
#else |
| 871 |
> |
call do_pair(atom1, atom2, ratmsq, d_atm, sw, & |
| 872 |
> |
do_pot, & |
| 873 |
> |
u_l, A, f, t, pot, vpair, fpair) |
| 874 |
> |
#endif |
| 875 |
|
vij = vij + vpair |
| 876 |
+ |
fij(1:3) = fij(1:3) + fpair(1:3) |
| 877 |
|
|
| 878 |
|
enddo inner2 |
| 879 |
|
enddo |
| 880 |
|
|
| 881 |
|
if (in_switching_region) then |
| 882 |
|
swderiv = vij*dswdr/rgrp |
| 883 |
+ |
fij(1) = fij(1) + swderiv*d_grp(1) |
| 884 |
+ |
fij(2) = fij(2) + swderiv*d_grp(2) |
| 885 |
+ |
fij(3) = fij(3) + swderiv*d_grp(3) |
| 886 |
|
|
| 887 |
|
do ia=groupStart(i), groupStart(i+1)-1 |
| 888 |
|
atom1=groupList(ia) |
| 889 |
< |
mf = mfact(atom1) |
| 889 |
> |
mf = mfact(atom1) |
| 890 |
> |
#ifdef IS_MPI |
| 891 |
|
f_Row(1,atom1) = f_Row(1,atom1) + swderiv*d_grp(1)*mf |
| 892 |
|
f_Row(2,atom1) = f_Row(2,atom1) + swderiv*d_grp(2)*mf |
| 893 |
|
f_Row(3,atom1) = f_Row(3,atom1) + swderiv*d_grp(3)*mf |
| 827 |
– |
enddo |
| 828 |
– |
|
| 829 |
– |
do jb=groupStart(j), groupStart(j+1)-1 |
| 830 |
– |
atom2=groupList(jb) |
| 831 |
– |
mf = mfact(atom2) |
| 832 |
– |
f_Col(1,atom2) = f_Col(1,atom2) - swderiv*d_grp(1)*mf |
| 833 |
– |
f_Col(2,atom2) = f_Col(2,atom2) - swderiv*d_grp(2)*mf |
| 834 |
– |
f_Col(3,atom2) = f_Col(3,atom2) - swderiv*d_grp(3)*mf |
| 835 |
– |
enddo |
| 836 |
– |
endif |
| 837 |
– |
|
| 838 |
– |
enddo |
| 839 |
– |
endif |
| 840 |
– |
enddo |
| 841 |
– |
endif |
| 842 |
– |
|
| 894 |
|
#else |
| 844 |
– |
|
| 845 |
– |
if (update_nlist) then |
| 846 |
– |
|
| 847 |
– |
!! save current configuration, construct neighbor list, |
| 848 |
– |
!! and calculate forces |
| 849 |
– |
|
| 850 |
– |
call saveNeighborList(nGroup, q_group) |
| 851 |
– |
|
| 852 |
– |
neighborListSize = size(list) |
| 853 |
– |
nlist = 0 |
| 854 |
– |
|
| 855 |
– |
do i = 1, nGroup-1 |
| 856 |
– |
|
| 857 |
– |
point(i) = nlist + 1 |
| 858 |
– |
n_in_i = groupStart(i+1) - groupStart(i) |
| 859 |
– |
|
| 860 |
– |
do j = i+1, nGroup |
| 861 |
– |
|
| 862 |
– |
call get_interatomic_vector(q_group(:,i), & |
| 863 |
– |
q_group(:,j), d_grp, rgrpsq) |
| 864 |
– |
|
| 865 |
– |
if (rgrpsq < rlistsq) then |
| 866 |
– |
nlist = nlist + 1 |
| 867 |
– |
|
| 868 |
– |
if (nlist > neighborListSize) then |
| 869 |
– |
call expandNeighborList(nGroup, listerror) |
| 870 |
– |
if (listerror /= 0) then |
| 871 |
– |
error = -1 |
| 872 |
– |
write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
| 873 |
– |
return |
| 874 |
– |
end if |
| 875 |
– |
neighborListSize = size(list) |
| 876 |
– |
endif |
| 877 |
– |
|
| 878 |
– |
list(nlist) = j |
| 879 |
– |
|
| 880 |
– |
vij = 0.0d0 |
| 881 |
– |
|
| 882 |
– |
call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, & |
| 883 |
– |
in_switching_region) |
| 884 |
– |
|
| 885 |
– |
n_in_j = groupStart(j+1) - groupStart(j) |
| 886 |
– |
|
| 887 |
– |
do ia = groupStart(i), groupStart(i+1)-1 |
| 888 |
– |
atom1 = groupList(ia) |
| 889 |
– |
|
| 890 |
– |
inner1: do jb = groupStart(j), groupStart(j+1)-1 |
| 891 |
– |
atom2 = groupList(jb) |
| 892 |
– |
|
| 893 |
– |
if (skipThisPair(atom1, atom2)) cycle inner1 |
| 894 |
– |
|
| 895 |
– |
if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then |
| 896 |
– |
d_atm(1:3) = d_grp(1:3) |
| 897 |
– |
ratmsq = rgrpsq |
| 898 |
– |
else |
| 899 |
– |
call get_interatomic_vector(q(:,atom1), & |
| 900 |
– |
q(:,atom2), d_atm, ratmsq) |
| 901 |
– |
endif |
| 902 |
– |
|
| 903 |
– |
call do_pair(atom1, atom2, ratmsq, d_atm, sw, & |
| 904 |
– |
do_pot, do_stress, & |
| 905 |
– |
u_l, A, f, t, pot, vpair) |
| 906 |
– |
|
| 907 |
– |
vij = vij + vpair |
| 908 |
– |
|
| 909 |
– |
enddo inner1 |
| 910 |
– |
enddo |
| 911 |
– |
|
| 912 |
– |
if (in_switching_region) then |
| 913 |
– |
swderiv = vij*dswdr/rgrp |
| 914 |
– |
do ia=groupStart(i), groupStart(i+1)-1 |
| 915 |
– |
atom1=groupList(ia) |
| 916 |
– |
mf = mfact(atom1) |
| 895 |
|
f(1,atom1) = f(1,atom1) + swderiv*d_grp(1)*mf |
| 896 |
|
f(2,atom1) = f(2,atom1) + swderiv*d_grp(2)*mf |
| 897 |
|
f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf |
| 898 |
+ |
#endif |
| 899 |
|
enddo |
| 900 |
|
|
| 901 |
|
do jb=groupStart(j), groupStart(j+1)-1 |
| 902 |
|
atom2=groupList(jb) |
| 903 |
|
mf = mfact(atom2) |
| 904 |
+ |
#ifdef IS_MPI |
| 905 |
+ |
f_Col(1,atom2) = f_Col(1,atom2) - swderiv*d_grp(1)*mf |
| 906 |
+ |
f_Col(2,atom2) = f_Col(2,atom2) - swderiv*d_grp(2)*mf |
| 907 |
+ |
f_Col(3,atom2) = f_Col(3,atom2) - swderiv*d_grp(3)*mf |
| 908 |
+ |
#else |
| 909 |
|
f(1,atom2) = f(1,atom2) - swderiv*d_grp(1)*mf |
| 910 |
|
f(2,atom2) = f(2,atom2) - swderiv*d_grp(2)*mf |
| 911 |
|
f(3,atom2) = f(3,atom2) - swderiv*d_grp(3)*mf |
| 912 |
+ |
#endif |
| 913 |
|
enddo |
| 914 |
|
endif |
| 915 |
|
|
| 916 |
< |
end if |
| 932 |
< |
enddo |
| 933 |
< |
enddo |
| 934 |
< |
point(nGroup) = nlist + 1 |
| 935 |
< |
|
| 936 |
< |
else !! (of update_check) |
| 937 |
< |
|
| 938 |
< |
! use the list to find the neighbors |
| 939 |
< |
do i = 1, nGroup-1 |
| 940 |
< |
|
| 941 |
< |
n_in_i = groupStart(i+1) - groupStart(i) |
| 942 |
< |
|
| 943 |
< |
JBEG = POINT(i) |
| 944 |
< |
JEND = POINT(i+1) - 1 |
| 945 |
< |
! check that group i has neighbors |
| 946 |
< |
if (jbeg .le. jend) then |
| 947 |
< |
|
| 948 |
< |
do jnab = jbeg, jend |
| 949 |
< |
j = list(jnab) |
| 950 |
< |
|
| 951 |
< |
call get_interatomic_vector(q_group(:,i), & |
| 952 |
< |
q_group(:,j), d_grp, rgrpsq) |
| 916 |
> |
if (do_stress) call add_stress_tensor(d_grp, fij) |
| 917 |
|
|
| 954 |
– |
vij = 0.0d0 |
| 955 |
– |
|
| 956 |
– |
call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, & |
| 957 |
– |
in_switching_region) |
| 958 |
– |
|
| 959 |
– |
n_in_j = groupStart(j+1) - groupStart(j) |
| 960 |
– |
|
| 961 |
– |
do ia = groupStart(i), groupStart(i+1)-1 |
| 962 |
– |
atom1 = groupList(ia) |
| 963 |
– |
|
| 964 |
– |
inner2: do jb = groupStart(j), groupStart(j+1)-1 |
| 965 |
– |
atom2 = groupList(jb) |
| 966 |
– |
|
| 967 |
– |
if (skipThisPair(atom1, atom2)) cycle inner2 |
| 968 |
– |
|
| 969 |
– |
if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then |
| 970 |
– |
d_atm(1:3) = d_grp(1:3) |
| 971 |
– |
ratmsq = rgrpsq |
| 972 |
– |
else |
| 973 |
– |
call get_interatomic_vector(q(:,atom1), & |
| 974 |
– |
q(:,atom2), d_atm, ratmsq) |
| 975 |
– |
endif |
| 976 |
– |
|
| 977 |
– |
call do_pair(atom1, atom2, ratmsq, d_atm, sw, & |
| 978 |
– |
do_pot, do_stress, & |
| 979 |
– |
u_l, A, f, t, pot, vpair) |
| 980 |
– |
|
| 981 |
– |
vij = vij + vpair |
| 982 |
– |
|
| 983 |
– |
enddo inner2 |
| 984 |
– |
enddo |
| 985 |
– |
|
| 986 |
– |
if (in_switching_region) then |
| 987 |
– |
swderiv = vij*dswdr/rgrp |
| 988 |
– |
|
| 989 |
– |
do ia=groupStart(i), groupStart(i+1)-1 |
| 990 |
– |
atom1=groupList(ia) |
| 991 |
– |
mf = mfact(atom1) |
| 992 |
– |
f(1,atom1) = f(1,atom1) + swderiv*d_grp(1)*mf |
| 993 |
– |
f(2,atom1) = f(2,atom1) + swderiv*d_grp(2)*mf |
| 994 |
– |
f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf |
| 995 |
– |
enddo |
| 996 |
– |
|
| 997 |
– |
do jb=groupStart(j), groupStart(j+1)-1 |
| 998 |
– |
atom2=groupList(jb) |
| 999 |
– |
mf = mfact(atom2) |
| 1000 |
– |
f(1,atom2) = f(1,atom2) - swderiv*d_grp(1)*mf |
| 1001 |
– |
f(2,atom2) = f(2,atom2) - swderiv*d_grp(2)*mf |
| 1002 |
– |
f(3,atom2) = f(3,atom2) - swderiv*d_grp(3)*mf |
| 1003 |
– |
enddo |
| 1004 |
– |
endif |
| 918 |
|
enddo |
| 919 |
|
endif |
| 920 |
|
enddo |
| 921 |
|
endif |
| 922 |
|
|
| 1010 |
– |
#endif |
| 1011 |
– |
|
| 923 |
|
! phew, done with main loop. |
| 924 |
|
|
| 925 |
|
!! Do timing |
| 1048 |
|
end subroutine do_force_loop |
| 1049 |
|
|
| 1050 |
|
|
| 1051 |
< |
subroutine do_pair(i, j, rijsq, d, sw, do_pot, do_stress, & |
| 1052 |
< |
u_l, A, f, t, pot, vpair) |
| 1051 |
> |
subroutine do_pair(i, j, rijsq, d, sw, do_pot, & |
| 1052 |
> |
u_l, A, f, t, pot, vpair, fpair) |
| 1053 |
|
|
| 1054 |
|
real( kind = dp ) :: pot, vpair, sw |
| 1055 |
+ |
real( kind = dp ), dimension(3) :: fpair |
| 1056 |
|
real( kind = dp ), dimension(nLocal) :: mfact |
| 1057 |
|
real( kind = dp ), dimension(3,nLocal) :: u_l |
| 1058 |
|
real( kind = dp ), dimension(9,nLocal) :: A |
| 1059 |
|
real( kind = dp ), dimension(3,nLocal) :: f |
| 1060 |
|
real( kind = dp ), dimension(3,nLocal) :: t |
| 1061 |
|
|
| 1062 |
< |
logical, intent(inout) :: do_pot, do_stress |
| 1062 |
> |
logical, intent(inout) :: do_pot |
| 1063 |
|
integer, intent(in) :: i, j |
| 1064 |
|
real ( kind = dp ), intent(inout) :: rijsq |
| 1065 |
|
real ( kind = dp ) :: r |
| 1068 |
|
|
| 1069 |
|
r = sqrt(rijsq) |
| 1070 |
|
vpair = 0.0d0 |
| 1071 |
+ |
fpair(1:3) = 0.0d0 |
| 1072 |
|
|
| 1073 |
|
#ifdef IS_MPI |
| 1074 |
|
if (tagRow(i) .eq. tagColumn(j)) then |
| 1090 |
|
!write(*,'(3es12.3)') sw, vpair, pot |
| 1091 |
|
!write(*,*) |
| 1092 |
|
|
| 1093 |
< |
call do_lj_pair(i, j, d, r, rijsq, sw, vpair, pot, f, do_pot, & |
| 1181 |
< |
do_stress) |
| 1093 |
> |
call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot) |
| 1094 |
|
endif |
| 1095 |
|
|
| 1096 |
|
endif |
| 1098 |
|
if (FF_uses_charges .and. SIM_uses_charges) then |
| 1099 |
|
|
| 1100 |
|
if (PropertyMap(me_i)%is_Charge .and. PropertyMap(me_j)%is_Charge) then |
| 1101 |
< |
call do_charge_pair(i, j, d, r, rijsq, sw, vpair, pot, f, do_pot, & |
| 1190 |
< |
do_stress) |
| 1101 |
> |
call do_charge_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot) |
| 1102 |
|
endif |
| 1103 |
|
|
| 1104 |
|
endif |
| 1106 |
|
if (FF_uses_dipoles .and. SIM_uses_dipoles) then |
| 1107 |
|
|
| 1108 |
|
if ( PropertyMap(me_i)%is_DP .and. PropertyMap(me_j)%is_DP) then |
| 1109 |
< |
call do_dipole_pair(i, j, d, r, rijsq, sw, vpair, pot, u_l, f, t, & |
| 1110 |
< |
do_pot, do_stress) |
| 1109 |
> |
call do_dipole_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, u_l, f, t, & |
| 1110 |
> |
do_pot) |
| 1111 |
|
if (FF_uses_RF .and. SIM_uses_RF) then |
| 1112 |
|
call accumulate_rf(i, j, r, u_l, sw) |
| 1113 |
< |
call rf_correct_forces(i, j, d, r, u_l, sw, f, do_stress) |
| 1113 |
> |
call rf_correct_forces(i, j, d, r, u_l, sw, f, fpair) |
| 1114 |
|
endif |
| 1115 |
|
endif |
| 1116 |
|
|
| 1119 |
|
if (FF_uses_Sticky .and. SIM_uses_sticky) then |
| 1120 |
|
|
| 1121 |
|
if ( PropertyMap(me_i)%is_Sticky .and. PropertyMap(me_j)%is_Sticky) then |
| 1122 |
< |
call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, pot, A, f, t, & |
| 1123 |
< |
do_pot, do_stress) |
| 1122 |
> |
call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, A, f, t, & |
| 1123 |
> |
do_pot) |
| 1124 |
|
endif |
| 1125 |
|
|
| 1126 |
|
endif |
| 1129 |
|
if (FF_uses_GB .and. SIM_uses_GB) then |
| 1130 |
|
|
| 1131 |
|
if ( PropertyMap(me_i)%is_GB .and. PropertyMap(me_j)%is_GB) then |
| 1132 |
< |
call do_gb_pair(i, j, d, r, rijsq, sw, vpair, pot, u_l, f, t, & |
| 1133 |
< |
do_pot, do_stress) |
| 1132 |
> |
call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, u_l, f, t, & |
| 1133 |
> |
do_pot) |
| 1134 |
|
endif |
| 1135 |
|
|
| 1136 |
|
endif |
| 1138 |
|
if (FF_uses_EAM .and. SIM_uses_EAM) then |
| 1139 |
|
|
| 1140 |
|
if ( PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) then |
| 1141 |
< |
call do_eam_pair(i, j, d, r, rijsq, sw, vpair, pot, f, & |
| 1142 |
< |
do_pot, do_stress) |
| 1141 |
> |
call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, & |
| 1142 |
> |
do_pot) |
| 1143 |
|
endif |
| 1144 |
|
|
| 1145 |
|
endif |
| 1146 |
|
|
| 1147 |
|
end subroutine do_pair |
| 1148 |
|
|
| 1149 |
< |
subroutine do_prepair(i, j, rijsq, d, rcijsq, dc, & |
| 1149 |
> |
subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, & |
| 1150 |
|
do_pot, do_stress, u_l, A, f, t, pot) |
| 1151 |
< |
real( kind = dp ) :: pot |
| 1151 |
> |
|
| 1152 |
> |
real( kind = dp ) :: pot, sw |
| 1153 |
|
real( kind = dp ), dimension(3,nLocal) :: u_l |
| 1154 |
|
real (kind=dp), dimension(9,nLocal) :: A |
| 1155 |
|
real (kind=dp), dimension(3,nLocal) :: f |
| 1176 |
|
|
| 1177 |
|
#ifdef IS_MPI |
| 1178 |
|
if (tagRow(i) .eq. tagColumn(j)) then |
| 1179 |
< |
write(0,*) 'do_pair is doing', i , j, tagRow(i), tagColumn(j) |
| 1179 |
> |
write(0,*) 'do_prepair is doing', i , j, tagRow(i), tagColumn(j) |
| 1180 |
|
endif |
| 1181 |
|
|
| 1182 |
|
me_i = atid_row(i) |
| 1188 |
|
me_j = atid(j) |
| 1189 |
|
|
| 1190 |
|
#endif |
| 1191 |
< |
|
| 1191 |
> |
|
| 1192 |
|
if (FF_uses_EAM .and. SIM_uses_EAM) then |
| 1193 |
< |
|
| 1193 |
> |
|
| 1194 |
|
if (PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) & |
| 1195 |
|
call calc_EAM_prepair_rho(i, j, d, r, rijsq ) |
| 1196 |
< |
|
| 1196 |
> |
|
| 1197 |
|
endif |
| 1198 |
|
|
| 1199 |
|
end subroutine do_prepair |
| 1200 |
< |
|
| 1201 |
< |
|
| 1290 |
< |
|
| 1291 |
< |
|
| 1200 |
> |
|
| 1201 |
> |
|
| 1202 |
|
subroutine do_preforce(nlocal,pot) |
| 1203 |
|
integer :: nlocal |
| 1204 |
|
real( kind = dp ) :: pot |
| 1411 |
|
#endif |
| 1412 |
|
|
| 1413 |
|
!! This cleans componets of force arrays belonging only to fortran |
| 1414 |
+ |
|
| 1415 |
+ |
subroutine add_stress_tensor(dpair, fpair) |
| 1416 |
+ |
|
| 1417 |
+ |
real( kind = dp ), dimension(3), intent(in) :: dpair, fpair |
| 1418 |
+ |
|
| 1419 |
+ |
! because the d vector is the rj - ri vector, and |
| 1420 |
+ |
! because fx, fy, fz are the force on atom i, we need a |
| 1421 |
+ |
! negative sign here: |
| 1422 |
+ |
|
| 1423 |
+ |
tau_Temp(1) = tau_Temp(1) - dpair(1) * fpair(1) |
| 1424 |
+ |
tau_Temp(2) = tau_Temp(2) - dpair(1) * fpair(2) |
| 1425 |
+ |
tau_Temp(3) = tau_Temp(3) - dpair(1) * fpair(3) |
| 1426 |
+ |
tau_Temp(4) = tau_Temp(4) - dpair(2) * fpair(1) |
| 1427 |
+ |
tau_Temp(5) = tau_Temp(5) - dpair(2) * fpair(2) |
| 1428 |
+ |
tau_Temp(6) = tau_Temp(6) - dpair(2) * fpair(3) |
| 1429 |
+ |
tau_Temp(7) = tau_Temp(7) - dpair(3) * fpair(1) |
| 1430 |
+ |
tau_Temp(8) = tau_Temp(8) - dpair(3) * fpair(2) |
| 1431 |
+ |
tau_Temp(9) = tau_Temp(9) - dpair(3) * fpair(3) |
| 1432 |
+ |
|
| 1433 |
+ |
!write(*,'(6es12.3)') fpair(1:3), tau_Temp(1), tau_Temp(5), tau_temp(9) |
| 1434 |
+ |
virial_Temp = virial_Temp + & |
| 1435 |
+ |
(tau_Temp(1) + tau_Temp(5) + tau_Temp(9)) |
| 1436 |
+ |
|
| 1437 |
+ |
end subroutine add_stress_tensor |
| 1438 |
|
|
| 1439 |
|
end module do_Forces |
| 1440 |
+ |
|
