| 4 |
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| 5 |
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!! @author Charles F. Vardeman II |
| 6 |
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!! @author Matthew Meineke |
| 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 $ |
| 7 |
> |
!! @version $Id: do_Forces.F90,v 1.64 2004-05-27 15:21:20 gezelter Exp $, $Date: 2004-05-27 15:21:20 $, $Name: not supported by cvs2svn $, $Revision: 1.64 $ |
| 8 |
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| 9 |
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module do_Forces |
| 10 |
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use force_globals |
| 33 |
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#include "fForceField.h" |
| 34 |
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#include "fSwitchingFunction.h" |
| 35 |
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|
| 36 |
+ |
INTEGER, PARAMETER:: PREPAIR_LOOP = 1 |
| 37 |
+ |
INTEGER, PARAMETER:: PAIR_LOOP = 2 |
| 38 |
+ |
|
| 39 |
|
logical, save :: haveRlist = .false. |
| 40 |
|
logical, save :: haveNeighborList = .false. |
| 41 |
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logical, save :: havePolicies = .false. |
| 375 |
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!! 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, nGroup) :: q_group |
| 378 |
> |
real ( kind = dp ), dimension(3, nGroups) :: q_group |
| 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) |
| 394 |
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logical :: in_switching_region |
| 395 |
|
#ifdef IS_MPI |
| 396 |
|
real( kind = DP ) :: pot_local |
| 397 |
< |
integer :: nrow |
| 398 |
< |
integer :: ncol |
| 397 |
> |
integer :: nAtomsInRow |
| 398 |
> |
integer :: nAtomsInCol |
| 399 |
|
integer :: nprocs |
| 400 |
< |
integer :: nrow_group |
| 401 |
< |
integer :: ncol_group |
| 400 |
> |
integer :: nGroupsInRow |
| 401 |
> |
integer :: nGroupsInCol |
| 402 |
|
#endif |
| 403 |
|
integer :: natoms |
| 404 |
|
logical :: update_nlist |
| 405 |
< |
integer :: i, j, jbeg, jend, jnab |
| 406 |
< |
integer :: istart, iend, jstart |
| 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, vij |
| 416 |
|
integer :: listerror, error |
| 417 |
|
integer :: localError |
| 418 |
|
integer :: propPack_i, propPack_j |
| 419 |
+ |
integer :: loopStart, loopEnd, loop |
| 420 |
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|
| 421 |
|
real(kind=dp) :: listSkin = 1.0 |
| 422 |
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|
| 424 |
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|
| 425 |
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#ifdef IS_MPI |
| 426 |
|
pot_local = 0.0_dp |
| 427 |
< |
nrow = getNrow(plan_row) |
| 428 |
< |
ncol = getNcol(plan_col) |
| 429 |
< |
nrow_group = getNrowGroup(plan_row) |
| 430 |
< |
ncol_group = getNcolGroup(plan_col) |
| 427 |
> |
nAtomsInRow = getNatomsInRow(plan_atom_row) |
| 428 |
> |
nAtomsInCol = getNatomsInCol(plan_atom_col) |
| 429 |
> |
nGroupsInRow = getNgroupsInRow(plan_group_row) |
| 430 |
> |
nGroupsInCol = getNgroupsInCol(plan_group_col) |
| 431 |
|
#else |
| 432 |
|
natoms = nlocal |
| 433 |
|
#endif |
| 447 |
|
|
| 448 |
|
#ifdef IS_MPI |
| 449 |
|
|
| 450 |
< |
call gather(q, q_Row, plan_row3d) |
| 451 |
< |
call gather(q, q_Col, plan_col3d) |
| 450 |
> |
call gather(q, q_Row, plan_atom_row_3d) |
| 451 |
> |
call gather(q, q_Col, plan_atom_col_3d) |
| 452 |
|
|
| 453 |
< |
call gather(q_group, q_group_Row, plan_row_Group_3d) |
| 454 |
< |
call gather(q_group, q_group_Col, plan_col_Group_3d) |
| 453 |
> |
call gather(q_group, q_group_Row, plan_group_row_3d) |
| 454 |
> |
call gather(q_group, q_group_Col, plan_group_col_3d) |
| 455 |
|
|
| 456 |
|
if (FF_UsesDirectionalAtoms() .and. SIM_uses_directional_atoms) then |
| 457 |
< |
call gather(u_l,u_l_Row,plan_row3d) |
| 458 |
< |
call gather(u_l,u_l_Col,plan_col3d) |
| 457 |
> |
call gather(u_l, u_l_Row, plan_atom_row_3d) |
| 458 |
> |
call gather(u_l, u_l_Col, plan_atom_col_3d) |
| 459 |
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|
| 460 |
< |
call gather(A,A_Row,plan_row_rotation) |
| 461 |
< |
call gather(A,A_Col,plan_col_rotation) |
| 460 |
> |
call gather(A, A_Row, plan_atom_row_rotation) |
| 461 |
> |
call gather(A, A_Col, plan_atom_col_rotation) |
| 462 |
|
endif |
| 463 |
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|
| 464 |
|
#endif |
| 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 |
| 475 |
< |
|
| 476 |
< |
call checkNeighborList(nGroup, q_group, listSkin, update_nlist) |
| 474 |
> |
loopStart = PREPAIR_LOOP |
| 475 |
> |
else |
| 476 |
> |
loopStart = PAIR_LOOP |
| 477 |
> |
endif |
| 478 |
|
|
| 479 |
< |
!! if_mpi_gather_stuff_for_prepair |
| 474 |
< |
!! do_prepair_loop_if_needed |
| 475 |
< |
!! if_mpi_scatter_stuff_from_prepair |
| 476 |
< |
!! if_mpi_gather_stuff_from_prepair_to_main_loop |
| 477 |
< |
|
| 478 |
< |
!--------------------PREFORCE LOOP----------->>>>>>>>>>>>>>>>>>>>>>>>>>> |
| 479 |
> |
do loop = loopStart, loopEnd |
| 480 |
|
|
| 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(nGroups, q_group, listSkin, update_nlist) |
| 485 |
+ |
endif |
| 486 |
+ |
|
| 487 |
|
if (update_nlist) then |
| 488 |
< |
|
| 482 |
< |
!! save current configuration, construct neighbor list, |
| 483 |
< |
!! and calculate forces |
| 484 |
< |
|
| 485 |
< |
call saveNeighborList(nGroup, q_group) |
| 486 |
< |
|
| 487 |
< |
neighborListSize = size(list) |
| 488 |
< |
nlist = 0 |
| 489 |
< |
|
| 490 |
< |
istart = 1 |
| 488 |
> |
!! save current configuration and construct neighbor list |
| 489 |
|
#ifdef IS_MPI |
| 490 |
< |
iend = nrow_group |
| 490 |
> |
call saveNeighborList(nGroupsInRow, q_group) |
| 491 |
|
#else |
| 492 |
< |
iend = nGroup - 1 |
| 493 |
< |
#endif |
| 494 |
< |
do i = istart, iend |
| 495 |
< |
|
| 496 |
< |
point(i) = nlist + 1 |
| 497 |
< |
|
| 498 |
< |
n_in_i = groupStart(i+1) - groupStart(i) |
| 499 |
< |
|
| 500 |
< |
#ifdef IS_MPI |
| 503 |
< |
jstart = 1 |
| 504 |
< |
jend = ncol_group |
| 492 |
> |
call saveNeighborList(nGroups, q_group) |
| 493 |
> |
#endif |
| 494 |
> |
neighborListSize = size(list) |
| 495 |
> |
nlist = 0 |
| 496 |
> |
endif |
| 497 |
> |
|
| 498 |
> |
istart = 1 |
| 499 |
> |
#ifdef IS_MPI |
| 500 |
> |
iend = nGroupsInRow |
| 501 |
|
#else |
| 502 |
+ |
iend = nGroups - 1 |
| 503 |
+ |
#endif |
| 504 |
+ |
outer: do i = istart, iend |
| 505 |
+ |
|
| 506 |
+ |
if (update_nlist) point(i) = nlist + 1 |
| 507 |
+ |
|
| 508 |
+ |
n_in_i = groupStartRow(i+1) - groupStartRow(i) |
| 509 |
+ |
|
| 510 |
+ |
if (update_nlist) then |
| 511 |
+ |
#ifdef IS_MPI |
| 512 |
+ |
jstart = 1 |
| 513 |
+ |
jend = nGroupsInCol |
| 514 |
+ |
#else |
| 515 |
|
jstart = i+1 |
| 516 |
< |
jend = nGroup |
| 516 |
> |
jend = nGroups |
| 517 |
|
#endif |
| 518 |
< |
do j = jstart, jend |
| 519 |
< |
|
| 518 |
> |
else |
| 519 |
> |
jstart = point(i) |
| 520 |
> |
jend = point(i+1) - 1 |
| 521 |
> |
! make sure group i has neighbors |
| 522 |
> |
if (jstart .gt. jend) cycle outer |
| 523 |
> |
endif |
| 524 |
> |
|
| 525 |
> |
do jnab = jstart, jend |
| 526 |
> |
if (update_nlist) then |
| 527 |
> |
j = jnab |
| 528 |
> |
else |
| 529 |
> |
j = list(jnab) |
| 530 |
> |
endif |
| 531 |
> |
|
| 532 |
|
#ifdef IS_MPI |
| 533 |
< |
call get_interatomic_vector(q_group_Row(:,i), & |
| 534 |
< |
q_group_Col(:,j), d_grp, rgrpsq) |
| 533 |
> |
call get_interatomic_vector(q_group_Row(:,i), & |
| 534 |
> |
q_group_Col(:,j), d_grp, rgrpsq) |
| 535 |
|
#else |
| 536 |
< |
call get_interatomic_vector(q_group(:,i), & |
| 537 |
< |
q_group(:,j), d_grp, rgrpsq) |
| 538 |
< |
#endif |
| 539 |
< |
if (rgrpsq < rlistsq) then |
| 536 |
> |
call get_interatomic_vector(q_group(:,i), & |
| 537 |
> |
q_group(:,j), d_grp, rgrpsq) |
| 538 |
> |
#endif |
| 539 |
> |
|
| 540 |
> |
if (rgrpsq < rlistsq) then |
| 541 |
> |
if (update_nlist) then |
| 542 |
|
nlist = nlist + 1 |
| 543 |
|
|
| 544 |
|
if (nlist > neighborListSize) then |
| 545 |
< |
call expandNeighborList(nGroup, listerror) |
| 545 |
> |
#ifdef IS_MPI |
| 546 |
> |
call expandNeighborList(nGroupsInRow, listerror) |
| 547 |
> |
#else |
| 548 |
> |
call expandNeighborList(nGroups, listerror) |
| 549 |
> |
#endif |
| 550 |
|
if (listerror /= 0) then |
| 551 |
|
error = -1 |
| 552 |
|
write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
| 555 |
|
neighborListSize = size(list) |
| 556 |
|
endif |
| 557 |
|
|
| 558 |
< |
list(nlist) = j |
| 558 |
> |
list(nlist) = j |
| 559 |
> |
endif |
| 560 |
> |
|
| 561 |
> |
if (loop .eq. PAIR_LOOP) then |
| 562 |
> |
vij = 0.0d0 |
| 563 |
> |
fij(1:3) = 0.0d0 |
| 564 |
> |
endif |
| 565 |
> |
|
| 566 |
> |
call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, & |
| 567 |
> |
in_switching_region) |
| 568 |
> |
|
| 569 |
> |
n_in_j = groupStartCol(j+1) - groupStartCol(j) |
| 570 |
> |
|
| 571 |
> |
do ia = groupStartRow(i), groupStartRow(i+1)-1 |
| 572 |
|
|
| 573 |
< |
call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, & |
| 534 |
< |
in_switching_region) |
| 573 |
> |
atom1 = groupListRow(ia) |
| 574 |
|
|
| 575 |
< |
n_in_j = groupStart(j+1) - groupStart(j) |
| 537 |
< |
|
| 538 |
< |
do ia = groupStart(i), groupStart(i+1)-1 |
| 539 |
< |
atom1 = groupList(ia) |
| 575 |
> |
inner: do jb = groupStartCol(j), groupStartCol(j+1)-1 |
| 576 |
|
|
| 577 |
< |
prepair_inner1: do jb = groupStart(j), groupStart(j+1)-1 |
| 578 |
< |
atom2 = groupList(jb) |
| 579 |
< |
|
| 580 |
< |
if (skipThisPair(atom1, atom2)) cycle prepair_inner1 |
| 581 |
< |
|
| 582 |
< |
if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then |
| 583 |
< |
d_atm(1:3) = d_grp(1:3) |
| 584 |
< |
ratmsq = rgrpsq |
| 549 |
< |
else |
| 577 |
> |
atom2 = groupListCol(jb) |
| 578 |
> |
|
| 579 |
> |
if (skipThisPair(atom1, atom2)) cycle inner |
| 580 |
> |
|
| 581 |
> |
if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then |
| 582 |
> |
d_atm(1:3) = d_grp(1:3) |
| 583 |
> |
ratmsq = rgrpsq |
| 584 |
> |
else |
| 585 |
|
#ifdef IS_MPI |
| 586 |
< |
call get_interatomic_vector(q_Row(:,atom1), & |
| 587 |
< |
q_Col(:,atom2), d_atm, ratmsq) |
| 586 |
> |
call get_interatomic_vector(q_Row(:,atom1), & |
| 587 |
> |
q_Col(:,atom2), d_atm, ratmsq) |
| 588 |
|
#else |
| 589 |
< |
call get_interatomic_vector(q(:,atom1), & |
| 590 |
< |
q(:,atom2), d_atm, ratmsq) |
| 589 |
> |
call get_interatomic_vector(q(:,atom1), & |
| 590 |
> |
q(:,atom2), d_atm, ratmsq) |
| 591 |
|
#endif |
| 592 |
< |
endif |
| 592 |
> |
endif |
| 593 |
> |
if (loop .eq. PREPAIR_LOOP) then |
| 594 |
|
#ifdef IS_MPI |
| 595 |
|
call do_prepair(atom1, atom2, ratmsq, d_atm, sw, & |
| 596 |
|
rgrpsq, d_grp, do_pot, do_stress, & |
| 600 |
|
rgrpsq, d_grp, do_pot, do_stress, & |
| 601 |
|
u_l, A, f, t, pot) |
| 602 |
|
#endif |
| 603 |
< |
enddo prepair_inner1 |
| 604 |
< |
enddo |
| 605 |
< |
|
| 606 |
< |
end if |
| 607 |
< |
enddo |
| 572 |
< |
enddo |
| 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 |
< |
|
| 584 |
< |
istart = 1 |
| 585 |
< |
#ifdef IS_MPI |
| 586 |
< |
iend = nrow_group |
| 603 |
> |
else |
| 604 |
> |
#ifdef IS_MPI |
| 605 |
> |
call do_pair(atom1, atom2, ratmsq, d_atm, sw, & |
| 606 |
> |
do_pot, & |
| 607 |
> |
u_l, A, f, t, pot_local, vpair, fpair) |
| 608 |
|
#else |
| 609 |
< |
iend = nGroup - 1 |
| 609 |
> |
call do_pair(atom1, atom2, ratmsq, d_atm, sw, & |
| 610 |
> |
do_pot, & |
| 611 |
> |
u_l, A, f, t, pot, vpair, fpair) |
| 612 |
|
#endif |
| 613 |
< |
|
| 614 |
< |
do i = istart, iend |
| 615 |
< |
|
| 616 |
< |
n_in_i = groupStart(i+1) - groupStart(i) |
| 617 |
< |
|
| 595 |
< |
JBEG = POINT(i) |
| 596 |
< |
JEND = POINT(i+1) - 1 |
| 597 |
< |
! check that group i has neighbors |
| 598 |
< |
if (jbeg .le. jend) then |
| 613 |
> |
vij = vij + vpair |
| 614 |
> |
fij(1:3) = fij(1:3) + fpair(1:3) |
| 615 |
> |
endif |
| 616 |
> |
enddo inner |
| 617 |
> |
enddo |
| 618 |
|
|
| 619 |
< |
do jnab = jbeg, jend |
| 620 |
< |
j = list(jnab) |
| 621 |
< |
|
| 619 |
> |
if (loop .eq. PAIR_LOOP) then |
| 620 |
> |
if (in_switching_region) then |
| 621 |
> |
swderiv = vij*dswdr/rgrp |
| 622 |
> |
fij(1) = fij(1) + swderiv*d_grp(1) |
| 623 |
> |
fij(2) = fij(2) + swderiv*d_grp(2) |
| 624 |
> |
fij(3) = fij(3) + swderiv*d_grp(3) |
| 625 |
> |
|
| 626 |
> |
do ia=groupStartRow(i), groupStartRow(i+1)-1 |
| 627 |
> |
atom1=groupListRow(ia) |
| 628 |
> |
mf = mfactRow(atom1) |
| 629 |
|
#ifdef IS_MPI |
| 630 |
< |
call get_interatomic_vector(q_group_Row(:,i), & |
| 631 |
< |
q_group_Col(:,j), d_grp, rgrpsq) |
| 630 |
> |
f_Row(1,atom1) = f_Row(1,atom1) + swderiv*d_grp(1)*mf |
| 631 |
> |
f_Row(2,atom1) = f_Row(2,atom1) + swderiv*d_grp(2)*mf |
| 632 |
> |
f_Row(3,atom1) = f_Row(3,atom1) + swderiv*d_grp(3)*mf |
| 633 |
|
#else |
| 634 |
< |
call get_interatomic_vector(q_group(:,i), & |
| 635 |
< |
q_group(:,j), d_grp, rgrpsq) |
| 636 |
< |
#endif |
| 637 |
< |
call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, & |
| 638 |
< |
in_switching_region) |
| 612 |
< |
|
| 613 |
< |
n_in_j = groupStart(j+1) - groupStart(j) |
| 614 |
< |
|
| 615 |
< |
do ia = groupStart(i), groupStart(i+1)-1 |
| 616 |
< |
atom1 = groupList(ia) |
| 634 |
> |
f(1,atom1) = f(1,atom1) + swderiv*d_grp(1)*mf |
| 635 |
> |
f(2,atom1) = f(2,atom1) + swderiv*d_grp(2)*mf |
| 636 |
> |
f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf |
| 637 |
> |
#endif |
| 638 |
> |
enddo |
| 639 |
|
|
| 640 |
< |
prepair_inner2: do jb = groupStart(j), groupStart(j+1)-1 |
| 641 |
< |
|
| 642 |
< |
atom2 = groupList(jb) |
| 621 |
< |
|
| 622 |
< |
if (skipThisPair(atom1, atom2)) cycle prepair_inner2 |
| 623 |
< |
|
| 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 |
| 640 |
> |
do jb=groupStartCol(j), groupStartCol(j+1)-1 |
| 641 |
> |
atom2=groupListCol(jb) |
| 642 |
> |
mf = mfactCol(atom2) |
| 643 |
|
#ifdef IS_MPI |
| 644 |
< |
call get_interatomic_vector(q_Row(:,atom1), & |
| 645 |
< |
q_Col(:,atom2), d_atm, ratmsq) |
| 644 |
> |
f_Col(1,atom2) = f_Col(1,atom2) - swderiv*d_grp(1)*mf |
| 645 |
> |
f_Col(2,atom2) = f_Col(2,atom2) - swderiv*d_grp(2)*mf |
| 646 |
> |
f_Col(3,atom2) = f_Col(3,atom2) - swderiv*d_grp(3)*mf |
| 647 |
|
#else |
| 648 |
< |
call get_interatomic_vector(q(:,atom1), & |
| 649 |
< |
q(:,atom2), d_atm, ratmsq) |
| 648 |
> |
f(1,atom2) = f(1,atom2) - swderiv*d_grp(1)*mf |
| 649 |
> |
f(2,atom2) = f(2,atom2) - swderiv*d_grp(2)*mf |
| 650 |
> |
f(3,atom2) = f(3,atom2) - swderiv*d_grp(3)*mf |
| 651 |
|
#endif |
| 652 |
< |
endif |
| 653 |
< |
|
| 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 |
< |
#endif |
| 646 |
< |
enddo prepair_inner2 |
| 647 |
< |
enddo |
| 648 |
< |
enddo |
| 649 |
< |
endif |
| 650 |
< |
enddo |
| 651 |
< |
endif |
| 652 |
< |
!! Do rest of preforce calculations |
| 653 |
< |
!! do necessary preforce calculations |
| 654 |
< |
call do_preforce(nlocal,pot) |
| 655 |
< |
! we have already updated the neighbor list set it to false... |
| 656 |
< |
update_nlist = .false. |
| 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 |
< |
end if |
| 661 |
< |
|
| 662 |
< |
!---------------------------------MAIN Pair LOOP->>>>>>>>>>>>> |
| 663 |
< |
|
| 664 |
< |
if (update_nlist) then |
| 665 |
< |
|
| 666 |
< |
!! save current configuration, construct neighbor list, |
| 667 |
< |
!! and calculate forces |
| 668 |
< |
|
| 669 |
< |
call saveNeighborList(nGroup, q_group) |
| 670 |
< |
|
| 671 |
< |
neighborListSize = size(list) |
| 672 |
< |
nlist = 0 |
| 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 |
< |
#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 |
< |
#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 |
< |
|
| 705 |
< |
if (nlist > neighborListSize) then |
| 706 |
< |
call expandNeighborList(nGroup, listerror) |
| 707 |
< |
if (listerror /= 0) then |
| 708 |
< |
error = -1 |
| 709 |
< |
write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
| 710 |
< |
return |
| 711 |
< |
end if |
| 712 |
< |
neighborListSize = size(list) |
| 713 |
< |
endif |
| 714 |
< |
|
| 715 |
< |
list(nlist) = j |
| 716 |
< |
|
| 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 |
< |
|
| 723 |
< |
n_in_j = groupStart(j+1) - groupStart(j) |
| 724 |
< |
|
| 725 |
< |
do ia = groupStart(i), groupStart(i+1)-1 |
| 726 |
< |
atom1 = groupList(ia) |
| 652 |
> |
enddo |
| 653 |
> |
endif |
| 654 |
|
|
| 655 |
< |
inner1: do jb = groupStart(j), groupStart(j+1)-1 |
| 729 |
< |
atom2 = groupList(jb) |
| 730 |
< |
|
| 731 |
< |
if (skipThisPair(atom1, atom2)) cycle inner1 |
| 732 |
< |
|
| 733 |
< |
if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then |
| 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 |
< |
#ifdef IS_MPI |
| 746 |
< |
call do_pair(atom1, atom2, ratmsq, d_atm, sw, & |
| 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 |
| 655 |
> |
if (do_stress) call add_stress_tensor(d_grp, fij) |
| 656 |
|
endif |
| 794 |
– |
|
| 795 |
– |
if (do_stress) call add_stress_tensor(d_grp, fij) |
| 796 |
– |
|
| 657 |
|
end if |
| 658 |
|
enddo |
| 659 |
< |
enddo |
| 660 |
< |
|
| 659 |
> |
enddo outer |
| 660 |
> |
|
| 661 |
> |
if (update_nlist) then |
| 662 |
|
#ifdef IS_MPI |
| 663 |
< |
point(nrow_group + 1) = nlist + 1 |
| 663 |
> |
point(nGroupsInRow + 1) = nlist + 1 |
| 664 |
|
#else |
| 665 |
< |
point(nGroup) = nlist + 1 |
| 665 |
> |
point(nGroups) = nlist + 1 |
| 666 |
|
#endif |
| 667 |
< |
|
| 668 |
< |
else !! (of update_check) |
| 669 |
< |
|
| 670 |
< |
! use the list to find the neighbors |
| 671 |
< |
|
| 672 |
< |
istart = 1 |
| 673 |
< |
#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) |
| 823 |
< |
JEND = POINT(i+1) - 1 |
| 824 |
< |
! check that group i has neighbors |
| 825 |
< |
if (jbeg .le. jend) then |
| 667 |
> |
if (loop .eq. PREPAIR_LOOP) then |
| 668 |
> |
! we just did the neighbor list update on the first |
| 669 |
> |
! pass, so we don't need to do it |
| 670 |
> |
! again on the second pass |
| 671 |
> |
update_nlist = .false. |
| 672 |
> |
endif |
| 673 |
> |
endif |
| 674 |
|
|
| 675 |
< |
do jnab = jbeg, jend |
| 676 |
< |
j = list(jnab) |
| 677 |
< |
|
| 678 |
< |
#ifdef IS_MPI |
| 679 |
< |
call get_interatomic_vector(q_group_Row(:,i), & |
| 832 |
< |
q_group_Col(:,j), d_grp, rgrpsq) |
| 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 |
< |
|
| 843 |
< |
n_in_j = groupStart(j+1) - groupStart(j) |
| 844 |
< |
|
| 845 |
< |
do ia = groupStart(i), groupStart(i+1)-1 |
| 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 |
| 853 |
< |
|
| 854 |
< |
if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then |
| 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 |
< |
#ifdef IS_MPI |
| 867 |
< |
call do_pair(atom1, atom2, ratmsq, d_atm, sw, & |
| 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) |
| 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 |
| 894 |
< |
#else |
| 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 |
< |
if (do_stress) call add_stress_tensor(d_grp, fij) |
| 917 |
< |
|
| 918 |
< |
enddo |
| 919 |
< |
endif |
| 920 |
< |
enddo |
| 921 |
< |
endif |
| 922 |
< |
|
| 923 |
< |
! phew, done with main loop. |
| 675 |
> |
if (loop .eq. PREPAIR_LOOP) then |
| 676 |
> |
call do_preforce(nlocal, pot) |
| 677 |
> |
endif |
| 678 |
> |
|
| 679 |
> |
enddo |
| 680 |
|
|
| 681 |
|
!! Do timing |
| 682 |
|
#ifdef PROFILE |
| 688 |
|
!!distribute forces |
| 689 |
|
|
| 690 |
|
f_temp = 0.0_dp |
| 691 |
< |
call scatter(f_Row,f_temp,plan_row3d) |
| 691 |
> |
call scatter(f_Row,f_temp,plan_atom_row_3d) |
| 692 |
|
do i = 1,nlocal |
| 693 |
|
f(1:3,i) = f(1:3,i) + f_temp(1:3,i) |
| 694 |
|
end do |
| 695 |
|
|
| 696 |
|
f_temp = 0.0_dp |
| 697 |
< |
call scatter(f_Col,f_temp,plan_col3d) |
| 697 |
> |
call scatter(f_Col,f_temp,plan_atom_col_3d) |
| 698 |
|
do i = 1,nlocal |
| 699 |
|
f(1:3,i) = f(1:3,i) + f_temp(1:3,i) |
| 700 |
|
end do |
| 701 |
|
|
| 702 |
|
if (FF_UsesDirectionalAtoms() .and. SIM_uses_directional_atoms) then |
| 703 |
|
t_temp = 0.0_dp |
| 704 |
< |
call scatter(t_Row,t_temp,plan_row3d) |
| 704 |
> |
call scatter(t_Row,t_temp,plan_atom_row_3d) |
| 705 |
|
do i = 1,nlocal |
| 706 |
|
t(1:3,i) = t(1:3,i) + t_temp(1:3,i) |
| 707 |
|
end do |
| 708 |
|
t_temp = 0.0_dp |
| 709 |
< |
call scatter(t_Col,t_temp,plan_col3d) |
| 709 |
> |
call scatter(t_Col,t_temp,plan_atom_col_3d) |
| 710 |
|
|
| 711 |
|
do i = 1,nlocal |
| 712 |
|
t(1:3,i) = t(1:3,i) + t_temp(1:3,i) |
| 715 |
|
|
| 716 |
|
if (do_pot) then |
| 717 |
|
! scatter/gather pot_row into the members of my column |
| 718 |
< |
call scatter(pot_Row, pot_Temp, plan_row) |
| 718 |
> |
call scatter(pot_Row, pot_Temp, plan_atom_row) |
| 719 |
|
|
| 720 |
|
! scatter/gather pot_local into all other procs |
| 721 |
|
! add resultant to get total pot |
| 725 |
|
|
| 726 |
|
pot_Temp = 0.0_DP |
| 727 |
|
|
| 728 |
< |
call scatter(pot_Col, pot_Temp, plan_col) |
| 728 |
> |
call scatter(pot_Col, pot_Temp, plan_atom_col) |
| 729 |
|
do i = 1, nlocal |
| 730 |
|
pot_local = pot_local + pot_Temp(i) |
| 731 |
|
enddo |
| 738 |
|
if (FF_uses_RF .and. SIM_uses_RF) then |
| 739 |
|
|
| 740 |
|
#ifdef IS_MPI |
| 741 |
< |
call scatter(rf_Row,rf,plan_row3d) |
| 742 |
< |
call scatter(rf_Col,rf_Temp,plan_col3d) |
| 741 |
> |
call scatter(rf_Row,rf,plan_atom_row_3d) |
| 742 |
> |
call scatter(rf_Col,rf_Temp,plan_atom_col_3d) |
| 743 |
|
do i = 1,nlocal |
| 744 |
|
rf(1:3,i) = rf(1:3,i) + rf_Temp(1:3,i) |
| 745 |
|
end do |
| 799 |
|
endif |
| 800 |
|
|
| 801 |
|
#endif |
| 802 |
< |
|
| 1047 |
< |
|
| 802 |
> |
|
| 803 |
|
end subroutine do_force_loop |
| 1049 |
– |
|
| 804 |
|
|
| 805 |
|
subroutine do_pair(i, j, rijsq, d, sw, do_pot, & |
| 806 |
|
u_l, A, f, t, pot, vpair, fpair) |
| 825 |
|
fpair(1:3) = 0.0d0 |
| 826 |
|
|
| 827 |
|
#ifdef IS_MPI |
| 828 |
< |
if (tagRow(i) .eq. tagColumn(j)) then |
| 829 |
< |
write(0,*) 'do_pair is doing', i , j, tagRow(i), tagColumn(j) |
| 828 |
> |
if (AtomRowToGlobal(i) .eq. AtomColToGlobal(j)) then |
| 829 |
> |
write(0,*) 'do_pair is doing', i , j, AtomRowToGlobal(i), AtomColToGlobal(j) |
| 830 |
|
endif |
| 831 |
|
me_i = atid_row(i) |
| 832 |
|
me_j = atid_col(j) |
| 929 |
|
|
| 930 |
|
|
| 931 |
|
#ifdef IS_MPI |
| 932 |
< |
if (tagRow(i) .eq. tagColumn(j)) then |
| 933 |
< |
write(0,*) 'do_prepair is doing', i , j, tagRow(i), tagColumn(j) |
| 932 |
> |
if (AtomRowToGlobal(i) .eq. AtomColToGlobal(j)) then |
| 933 |
> |
write(0,*) 'do_prepair is doing', i , j, AtomRowToGlobal(i), AtomColToGlobal(j) |
| 934 |
|
endif |
| 935 |
|
|
| 936 |
|
me_i = atid_row(i) |
| 1077 |
|
|
| 1078 |
|
#ifdef IS_MPI |
| 1079 |
|
!! in MPI, we have to look up the unique IDs for each atom |
| 1080 |
< |
unique_id_1 = tagRow(atom1) |
| 1080 |
> |
unique_id_1 = AtomRowToGlobal(atom1) |
| 1081 |
|
#else |
| 1082 |
|
!! in the normal loop, the atom numbers are unique |
| 1083 |
|
unique_id_1 = atom1 |
| 1096 |
|
end if |
| 1097 |
|
|
| 1098 |
|
#ifdef IS_MPI |
| 1099 |
< |
unique_id_2 = tagColumn(atom2) |
| 1099 |
> |
unique_id_2 = AtomColToGlobal(atom2) |
| 1100 |
|
#else |
| 1101 |
|
unique_id_2 = atom2 |
| 1102 |
|
#endif |
