| 1 |
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!! Calculates Long Range forces. |
| 2 |
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!! @author Charles F. Vardeman II |
| 3 |
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!! @author Matthew Meineke |
| 4 |
< |
!! @version $Id: do_Forces.F90,v 1.3 2003-03-06 19:57:03 chuckv Exp $, $Date: 2003-03-06 19:57:03 $, $Name: not supported by cvs2svn $, $Revision: 1.3 $ |
| 4 |
> |
!! @version $Id: do_Forces.F90,v 1.4 2003-03-06 22:08:29 gezelter Exp $, $Date: 2003-03-06 22:08:29 $, $Name: not supported by cvs2svn $, $Revision: 1.4 $ |
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| 62 |
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real(kind = dp), dimension(3,getNrow(plan_row)) :: u_lRow = 0.0_dp |
| 63 |
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real(kind = dp), dimension(3,getNcol(plan_col)) :: u_lCol = 0.0_dp |
| 64 |
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|
| 65 |
< |
real(kind = dp), dimension(3,getNrow(plan_row)) :: ARow = 0.0_dp |
| 66 |
< |
real(kind = dp), dimension(3,getNcol(plan_col)) :: ACol = 0.0_dp |
| 65 |
> |
real(kind = dp), dimension(9,getNrow(plan_row)) :: ARow = 0.0_dp |
| 66 |
> |
real(kind = dp), dimension(9,getNcol(plan_col)) :: ACol = 0.0_dp |
| 67 |
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| 68 |
– |
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| 69 |
– |
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| 68 |
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real(kind = dp), dimension(3,getNrow(plan_row)) :: fRow = 0.0_dp |
| 69 |
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real(kind = dp), dimension(3,getNcol(plan_col)) :: fCol = 0.0_dp |
| 70 |
+ |
real(kind = dp), dimension(3,getNlocal()) :: fTemp1 = 0.0_dp |
| 71 |
+ |
real(kind = dp), dimension(3,getNlocal()) :: tTemp1 = 0.0_dp |
| 72 |
+ |
real(kind = dp), dimension(3,getNlocal()) :: fTemp2 = 0.0_dp |
| 73 |
+ |
real(kind = dp), dimension(3,getNlocal()) :: tTemp2 = 0.0_dp |
| 74 |
+ |
real(kind = dp), dimension(3,getNlocal()) :: fTemp = 0.0_dp |
| 75 |
+ |
real(kind = dp), dimension(3,getNlocal()) :: tTemp = 0.0_dp |
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| 73 |
– |
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| 77 |
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real(kind = dp), dimension(3,getNrow(plan_row)) :: tRow = 0.0_dp |
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real(kind = dp), dimension(3,getNcol(plan_col)) :: tCol = 0.0_dp |
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– |
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| 79 |
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| 80 |
+ |
real(kind = dp), dimension(3,getNrow(plan_row)) :: rflRow = 0.0_dp |
| 81 |
+ |
real(kind = dp), dimension(3,getNcol(plan_col)) :: rflCol = 0.0_dp |
| 82 |
+ |
real(kind = dp), dimension(3,getNlocal()) :: rflTemp = 0.0_dp |
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| 84 |
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real(kind = dp), dimension(getNrow(plan_row)) :: eRow = 0.0_dp |
| 85 |
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real(kind = dp), dimension(getNcol(plan_col)) :: eCol = 0.0_dp |
| 87 |
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real(kind = dp), dimension(getNlocal()) :: eTemp = 0.0_dp |
| 88 |
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#endif |
| 89 |
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real(kind = dp) :: pe = 0.0_dp |
| 90 |
< |
real(kind = dp), dimension(3,getNlocal()) :: fTemp = 0.0_dp |
| 91 |
< |
real(kind = dp), dimension(3,getNlocal()) :: tTemp = 0.0_dp |
| 90 |
> |
real(kind = dp), dimension(3,natoms) :: fTemp = 0.0_dp |
| 91 |
> |
real(kind = dp), dimension(3,natoms) :: tTemp = 0.0_dp |
| 92 |
> |
real(kind = dp), dimension(3,natoms) :: rflTemp = 0.0_dp |
| 93 |
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real(kind = dp), dimension(9) :: tauTemp = 0.0_dp |
| 94 |
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| 95 |
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logical :: do_preForce = .false. |
| 303 |
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| 304 |
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!! FORCE routine Calculates Lennard Jones forces. |
| 305 |
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!-------------------------------------------------------------> |
| 306 |
< |
subroutine do__force_loop(q,A,mu,u_l,f,t,tau,potE,do_pot,FFerror) |
| 306 |
> |
subroutine do_force_loop(q,A,mu,u_l,f,t,tau,potE,do_pot,FFerror) |
| 307 |
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!! Position array provided by C, dimensioned by getNlocal |
| 308 |
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real ( kind = dp ), dimension(3,getNlocal()) :: q |
| 309 |
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!! Rotation Matrix for each long range particle in simulation. |
| 399 |
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if (isPBC()) wrap = .true. |
| 400 |
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| 401 |
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| 396 |
– |
#ifndef IS_MPI |
| 397 |
– |
nrow = natoms - 1 |
| 398 |
– |
ncol = natoms |
| 399 |
– |
#else |
| 400 |
– |
nrow = getNrow(plan_row) |
| 401 |
– |
ncol = getNcol(plan_col) |
| 402 |
– |
nlocal = natoms |
| 403 |
– |
j_start = 1 |
| 404 |
– |
#endif |
| 402 |
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| 403 |
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| 404 |
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!! See if we need to update neighbor lists |
| 428 |
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#endif |
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| 430 |
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| 434 |
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if (update_nlist) then |
| 435 |
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| 436 |
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! save current configuration, contruct neighbor list, |
| 437 |
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! and calculate forces |
| 438 |
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call save_neighborList(q) |
| 439 |
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| 440 |
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neighborListSize = getNeighborListSize() |
| 441 |
– |
nlist = 0 |
| 442 |
– |
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| 443 |
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| 444 |
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| 445 |
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do i = 1, nrow |
| 446 |
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point(i) = nlist + 1 |
| 431 |
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#ifdef IS_MPI |
| 432 |
< |
Atype_i => identPtrListRow(i)%this |
| 433 |
< |
tag_i = tagRow(i) |
| 450 |
< |
#else |
| 451 |
< |
Atype_i => identPtrList(i)%this |
| 452 |
< |
j_start = i + 1 |
| 453 |
< |
#endif |
| 454 |
< |
|
| 455 |
< |
inner: do j = j_start, ncol |
| 456 |
< |
! Assign identity pointers and tags |
| 457 |
< |
#ifdef IS_MPI |
| 458 |
< |
Atype_j => identPtrListColumn(j)%this |
| 459 |
< |
|
| 460 |
< |
call get_interatomic_vector(i,j,qRow(:,i),qCol(:,j),& |
| 461 |
< |
rxij,ryij,rzij,rijsq,r) |
| 462 |
< |
!! For mpi, use newtons 3rd law when building neigbor list |
| 463 |
< |
!! Also check to see the particle i != j. |
| 464 |
< |
if (mpi_cycle_jLoop(i,j)) cycle inner: |
| 465 |
< |
|
| 466 |
< |
#else |
| 467 |
< |
Atype_j => identPtrList(j)%this |
| 468 |
< |
call get_interatomic_vector(i,j,q(:,i),q(:,j),& |
| 469 |
< |
rxij,ryij,rzij,rijsq,r) |
| 432 |
> |
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| 433 |
> |
if (update_nlist) then |
| 434 |
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| 435 |
< |
#endif |
| 436 |
< |
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| 437 |
< |
if (rijsq < rlistsq) then |
| 438 |
< |
|
| 439 |
< |
nlist = nlist + 1 |
| 435 |
> |
! save current configuration, contruct neighbor list, |
| 436 |
> |
! and calculate forces |
| 437 |
> |
call save_neighborList(q) |
| 438 |
> |
|
| 439 |
> |
neighborListSize = getNeighborListSize() |
| 440 |
> |
nlist = 0 |
| 441 |
> |
|
| 442 |
> |
nrow = getNrow(plan_row) |
| 443 |
> |
ncol = getNcol(plan_col) |
| 444 |
> |
nlocal = getNlocal() |
| 445 |
> |
|
| 446 |
> |
do i = 1, nrow |
| 447 |
> |
point(i) = nlist + 1 |
| 448 |
> |
Atype_i => identPtrListRow(i)%this |
| 449 |
> |
|
| 450 |
> |
inner: do j = 1, ncol |
| 451 |
> |
Atype_j => identPtrListColumn(j)%this |
| 452 |
> |
|
| 453 |
> |
call get_interatomic_vector(i,j,qRow(:,i),qCol(:,j),& |
| 454 |
> |
rxij,ryij,rzij,rijsq,r) |
| 455 |
> |
|
| 456 |
> |
! skip the loop if the atoms are identical |
| 457 |
> |
if (mpi_cycle_jLoop(i,j)) cycle inner: |
| 458 |
> |
|
| 459 |
> |
if (rijsq < rlistsq) then |
| 460 |
> |
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| 461 |
> |
nlist = nlist + 1 |
| 462 |
> |
|
| 463 |
> |
if (nlist > neighborListSize) then |
| 464 |
> |
call expandList(listerror) |
| 465 |
> |
if (listerror /= 0) then |
| 466 |
> |
FFerror = -1 |
| 467 |
> |
write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
| 468 |
> |
return |
| 469 |
> |
end if |
| 470 |
> |
endif |
| 471 |
> |
|
| 472 |
> |
list(nlist) = j |
| 473 |
> |
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| 474 |
> |
|
| 475 |
> |
if (rijsq < rcutsq) then |
| 476 |
> |
call do_pair(Atype_i,Atype_j,i,j,r,rxij,ryij,rzij) |
| 477 |
> |
endif |
| 478 |
> |
endif |
| 479 |
> |
enddo inner |
| 480 |
> |
enddo |
| 481 |
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|
| 482 |
< |
if (nlist > neighborListSize) then |
| 483 |
< |
call expandList(listerror) |
| 484 |
< |
if (listerror /= 0) then |
| 480 |
< |
FFerror = -1 |
| 481 |
< |
write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
| 482 |
< |
return |
| 483 |
< |
end if |
| 484 |
< |
endif |
| 482 |
> |
point(nrow + 1) = nlist + 1 |
| 483 |
> |
|
| 484 |
> |
else !! (update) |
| 485 |
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| 486 |
< |
list(nlist) = j |
| 486 |
> |
! use the list to find the neighbors |
| 487 |
> |
do i = 1, nrow |
| 488 |
> |
JBEG = POINT(i) |
| 489 |
> |
JEND = POINT(i+1) - 1 |
| 490 |
> |
! check thiat molecule i has neighbors |
| 491 |
> |
if (jbeg .le. jend) then |
| 492 |
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| 493 |
+ |
Atype_i => identPtrListRow(i)%this |
| 494 |
+ |
do jnab = jbeg, jend |
| 495 |
+ |
j = list(jnab) |
| 496 |
+ |
Atype_j = identPtrListColumn(j)%this |
| 497 |
+ |
call get_interatomic_vector(i,j,qRow(:,i),qCol(:,j),& |
| 498 |
+ |
rxij,ryij,rzij,rijsq,r) |
| 499 |
+ |
|
| 500 |
+ |
call do_pair(Atype_i,Atype_j,i,j,r,rxij,ryij,rzij) |
| 501 |
+ |
enddo |
| 502 |
+ |
endif |
| 503 |
+ |
enddo |
| 504 |
+ |
endif |
| 505 |
+ |
|
| 506 |
+ |
#else |
| 507 |
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|
| 508 |
< |
if (rijsq < rcutsq) then |
| 509 |
< |
call do_pair(Atype_i,Atype_j,i,j,r,rxij,ryij,rzij) |
| 510 |
< |
endif |
| 511 |
< |
enddo inner |
| 512 |
< |
enddo |
| 508 |
> |
if (update_nlist) then |
| 509 |
> |
|
| 510 |
> |
! save current configuration, contruct neighbor list, |
| 511 |
> |
! and calculate forces |
| 512 |
> |
call save_neighborList(q) |
| 513 |
> |
|
| 514 |
> |
neighborListSize = getNeighborListSize() |
| 515 |
> |
nlist = 0 |
| 516 |
> |
|
| 517 |
> |
|
| 518 |
> |
do i = 1, natoms-1 |
| 519 |
> |
point(i) = nlist + 1 |
| 520 |
> |
Atype_i => identPtrList(i)%this |
| 521 |
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|
| 522 |
< |
#ifdef IS_MPI |
| 523 |
< |
point(nrow + 1) = nlist + 1 |
| 524 |
< |
#else |
| 525 |
< |
point(natoms) = nlist + 1 |
| 526 |
< |
#endif |
| 522 |
> |
inner: do j = i+1, natoms |
| 523 |
> |
Atype_j => identPtrList(j)%this |
| 524 |
> |
call get_interatomic_vector(i,j,q(:,i),q(:,j),& |
| 525 |
> |
rxij,ryij,rzij,rijsq,r) |
| 526 |
> |
|
| 527 |
> |
if (rijsq < rlistsq) then |
| 528 |
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|
| 529 |
< |
else !! (update) |
| 529 |
> |
nlist = nlist + 1 |
| 530 |
> |
|
| 531 |
> |
if (nlist > neighborListSize) then |
| 532 |
> |
call expandList(listerror) |
| 533 |
> |
if (listerror /= 0) then |
| 534 |
> |
FFerror = -1 |
| 535 |
> |
write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
| 536 |
> |
return |
| 537 |
> |
end if |
| 538 |
> |
endif |
| 539 |
> |
|
| 540 |
> |
list(nlist) = j |
| 541 |
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|
| 542 |
< |
! use the list to find the neighbors |
| 543 |
< |
do i = 1, nrow |
| 544 |
< |
JBEG = POINT(i) |
| 545 |
< |
JEND = POINT(i+1) - 1 |
| 546 |
< |
! check thiat molecule i has neighbors |
| 547 |
< |
if (jbeg .le. jend) then |
| 542 |
> |
|
| 543 |
> |
if (rijsq < rcutsq) then |
| 544 |
> |
call do_pair(Atype_i,Atype_j,i,j,r,rxij,ryij,rzij) |
| 545 |
> |
endif |
| 546 |
> |
endif |
| 547 |
> |
enddo inner |
| 548 |
> |
enddo |
| 549 |
> |
|
| 550 |
> |
point(natoms) = nlist + 1 |
| 551 |
> |
|
| 552 |
> |
else !! (update) |
| 553 |
> |
|
| 554 |
> |
! use the list to find the neighbors |
| 555 |
> |
do i = 1, nrow |
| 556 |
> |
JBEG = POINT(i) |
| 557 |
> |
JEND = POINT(i+1) - 1 |
| 558 |
> |
! check thiat molecule i has neighbors |
| 559 |
> |
if (jbeg .le. jend) then |
| 560 |
> |
|
| 561 |
> |
Atype_i => identPtrList(i)%this |
| 562 |
> |
do jnab = jbeg, jend |
| 563 |
> |
j = list(jnab) |
| 564 |
> |
Atype_j = identPtrList(j)%this |
| 565 |
> |
call get_interatomic_vector(i,j,q(:,i),q(:,j),& |
| 566 |
> |
rxij,ryij,rzij,rijsq,r) |
| 567 |
> |
call do_pair(Atype_i,Atype_j,i,j,r,rxij,ryij,rzij) |
| 568 |
> |
enddo |
| 569 |
> |
endif |
| 570 |
> |
enddo |
| 571 |
> |
endif |
| 572 |
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|
| 573 |
+ |
#endif |
| 574 |
+ |
|
| 575 |
+ |
|
| 576 |
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#ifdef IS_MPI |
| 577 |
< |
ljAtype_i => identPtrListRow(i)%this |
| 578 |
< |
#else |
| 579 |
< |
ljAtype_i => identPtrList(i)%this |
| 577 |
> |
!! distribute all reaction field stuff (or anything for post-pair): |
| 578 |
> |
call scatter(rflRow,rflTemp1,plan_row3d) |
| 579 |
> |
call scatter(rflCol,rflTemp2,plan_col3d) |
| 580 |
> |
do i = 1,nlocal |
| 581 |
> |
rflTemp(1:3,i) = rflTemp1(1:3,i) + rflTemp2(1:3,i) |
| 582 |
> |
end do |
| 583 |
|
#endif |
| 584 |
< |
do jnab = jbeg, jend |
| 585 |
< |
j = list(jnab) |
| 584 |
> |
|
| 585 |
> |
! This is the post-pair loop: |
| 586 |
|
#ifdef IS_MPI |
| 587 |
< |
ljAtype_j = identPtrListColumn(j)%this |
| 588 |
< |
call get_interatomic_vector(i,j,qRow(:,i),qCol(:,j),& |
| 589 |
< |
rxij,ryij,rzij,rijsq,r) |
| 590 |
< |
|
| 587 |
> |
|
| 588 |
> |
if (system_has_postpair_atoms) then |
| 589 |
> |
do i = 1, nlocal |
| 590 |
> |
Atype_i => identPtrListRow(i)%this |
| 591 |
> |
call do_postpair(i, Atype_i) |
| 592 |
> |
enddo |
| 593 |
> |
endif |
| 594 |
> |
|
| 595 |
|
#else |
| 596 |
< |
ljAtype_j = identPtrList(j)%this |
| 597 |
< |
call get_interatomic_vector(i,j,q(:,i),q(:,j),& |
| 598 |
< |
rxij,ryij,rzij,rijsq,r) |
| 596 |
> |
|
| 597 |
> |
if (system_has_postpair_atoms) then |
| 598 |
> |
do i = 1, natoms |
| 599 |
> |
Atype_i => identPtr(i)%this |
| 600 |
> |
call do_postpair(i, Atype_i) |
| 601 |
> |
enddo |
| 602 |
> |
endif |
| 603 |
> |
|
| 604 |
|
#endif |
| 527 |
– |
call do_pair(i,j,r,rxij,ryij,rzij) |
| 528 |
– |
enddo |
| 529 |
– |
endif |
| 530 |
– |
enddo |
| 531 |
– |
endif |
| 532 |
– |
|
| 605 |
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|
| 606 |
|
|
| 607 |
+ |
|
| 608 |
+ |
|
| 609 |
|
#ifdef IS_MPI |
| 610 |
|
!!distribute forces |
| 611 |
|
|
| 612 |
< |
call scatter(fRow,f,plan_row3d) |
| 613 |
< |
call scatter(fCol,fTemp,plan_col3d) |
| 612 |
> |
call scatter(fRow,fTemp1,plan_row3d) |
| 613 |
> |
call scatter(fCol,fTemp2,plan_col3d) |
| 614 |
|
|
| 615 |
+ |
|
| 616 |
|
do i = 1,nlocal |
| 617 |
< |
f(1:3,i) = f(1:3,i) + fTemp(1:3,i) |
| 617 |
> |
fTemp(1:3,i) = fTemp1(1:3,i) + fTemp2(1:3,i) |
| 618 |
|
end do |
| 619 |
|
|
| 620 |
|
if (do_torque) then |
| 621 |
< |
call scatter(tRow,t,plan_row3d) |
| 622 |
< |
call scatter(tCol,tTemp,plan_col3d) |
| 621 |
> |
call scatter(tRow,tTemp1,plan_row3d) |
| 622 |
> |
call scatter(tCol,tTemp2,plan_col3d) |
| 623 |
|
|
| 624 |
|
do i = 1,nlocal |
| 625 |
< |
t(1:3,i) = t(1:3,i) + tTemp(1:3,i) |
| 625 |
> |
tTemp(1:3,i) = tTemp1(1:3,i) + tTemp2(1:3,i) |
| 626 |
|
end do |
| 627 |
|
endif |
| 628 |
|
|
| 646 |
|
endif |
| 647 |
|
#else |
| 648 |
|
! Copy local array into return array for c |
| 649 |
< |
f = fTemp |
| 650 |
< |
t = tTemp |
| 649 |
> |
f = f+fTemp |
| 650 |
> |
t = t+tTemp |
| 651 |
|
#endif |
| 652 |
|
|
| 653 |
|
potE = pe |
| 729 |
|
real( kind = dp ) :: fx = 0.0_dp |
| 730 |
|
real( kind = dp ) :: fy = 0.0_dp |
| 731 |
|
real( kind = dp ) :: fz = 0.0_dp |
| 732 |
< |
|
| 732 |
> |
|
| 733 |
|
real( kind = dp ) :: drdx = 0.0_dp |
| 734 |
|
real( kind = dp ) :: drdy = 0.0_dp |
| 735 |
|
real( kind = dp ) :: drdz = 0.0_dp |
| 736 |
|
|
| 737 |
|
|
| 738 |
+ |
if (Atype_i%is_LJ .and. Atype_j%is_LJ) then |
| 739 |
+ |
call getLJForce(r,pot,dudr,ljAtype_i,ljAtype_j,fx,fy,fz) |
| 740 |
+ |
endif |
| 741 |
|
|
| 742 |
+ |
if (Atype_i%is_dp .and. Atype_j%is_dp) then |
| 743 |
|
|
| 744 |
+ |
#ifdef IS_MPI |
| 745 |
+ |
call dipole_dipole(i, j, atype_i, atype_j, rx_ij, ry_ij, rz_ij, r_ij, & |
| 746 |
+ |
ulRow(:,i), ulCol(:,j), rt, rrf, pot) |
| 747 |
+ |
#else |
| 748 |
+ |
call dipole_dipole(i, j, atype_i, atype_j, rx_ij, ry_ij, rz_ij, r_ij, & |
| 749 |
+ |
ul(:,i), ul(:,j), rt, rrf, pot) |
| 750 |
+ |
#endif |
| 751 |
|
|
| 752 |
+ |
if (do_reaction_field) then |
| 753 |
+ |
#ifdef IS_MPI |
| 754 |
+ |
call accumulate_rf(i, j, r_ij, rflRow(:,i), rflCol(:j), & |
| 755 |
+ |
ulRow(:i), ulCol(:,j), rt, rrf) |
| 756 |
+ |
#else |
| 757 |
+ |
call accumulate_rf(i, j, r_ij, rfl(:,i), rfl(:j), & |
| 758 |
+ |
ul(:,i), ul(:,j), rt, rrf) |
| 759 |
+ |
#endif |
| 760 |
+ |
endif |
| 761 |
|
|
| 762 |
< |
call getLJForce(r,pot,dudr,ljAtype_i,ljAtype_j) |
| 762 |
> |
|
| 763 |
> |
endif |
| 764 |
> |
|
| 765 |
> |
if (Atype_i%is_sticky .and. Atype_j%is_sticky) then |
| 766 |
> |
call getstickyforce(r,pot,dudr,ljAtype_i,ljAtype_j) |
| 767 |
> |
endif |
| 768 |
> |
|
| 769 |
|
|
| 770 |
|
#ifdef IS_MPI |
| 771 |
|
eRow(i) = eRow(i) + pot*0.5 |
