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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 1.49 2004-04-15 16:18:26 tim Exp $, $Date: 2004-04-15 16:18:26 $, $Name: not supported by cvs2svn $, $Revision: 1.49 $ |
| 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 |
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use force_globals |
| 11 |
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use simulation |
| 12 |
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use definitions |
| 13 |
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use atype_module |
| 14 |
+ |
use switcheroo |
| 15 |
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use neighborLists |
| 16 |
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use lj |
| 17 |
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use sticky_pair |
| 31 |
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|
| 32 |
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#define __FORTRAN90 |
| 33 |
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#include "fForceField.h" |
| 34 |
+ |
#include "fSwitchingFunction.h" |
| 35 |
+ |
|
| 36 |
+ |
INTEGER, PARAMETER:: PREPAIR_LOOP = 1 |
| 37 |
+ |
INTEGER, PARAMETER:: PAIR_LOOP = 2 |
| 38 |
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|
| 39 |
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logical, save :: haveRlist = .false. |
| 40 |
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logical, save :: haveNeighborList = .false. |
| 60 |
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logical, save :: SIM_requires_prepair_calc |
| 61 |
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logical, save :: SIM_uses_directional_atoms |
| 62 |
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logical, save :: SIM_uses_PBC |
| 63 |
+ |
logical, save :: SIM_uses_molecular_cutoffs |
| 64 |
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|
| 65 |
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real(kind=dp), save :: rlist, rlistsq |
| 66 |
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|
| 68 |
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public :: do_force_loop |
| 69 |
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public :: setRlistDF |
| 70 |
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|
| 65 |
– |
|
| 71 |
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#ifdef PROFILE |
| 72 |
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public :: getforcetime |
| 73 |
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real, save :: forceTime = 0 |
| 165 |
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SIM_requires_prepair_calc = SimRequiresPrepairCalc() |
| 166 |
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SIM_uses_directional_atoms = SimUsesDirectionalAtoms() |
| 167 |
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SIM_uses_PBC = SimUsesPBC() |
| 168 |
+ |
!SIM_uses_molecular_cutoffs = SimUsesMolecularCutoffs() |
| 169 |
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|
| 170 |
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haveSIMvariables = .true. |
| 171 |
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|
| 362 |
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endif |
| 363 |
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haveNeighborList = .true. |
| 364 |
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endif |
| 365 |
+ |
|
| 366 |
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|
| 367 |
+ |
|
| 368 |
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end subroutine init_FF |
| 369 |
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|
| 370 |
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|
| 371 |
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!! Does force loop over i,j pairs. Calls do_pair to calculates forces. |
| 372 |
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!-------------------------------------------------------------> |
| 373 |
< |
subroutine do_force_loop(q, A, u_l, f, t, tau, pot, do_pot_c, do_stress_c, & |
| 374 |
< |
error) |
| 373 |
> |
subroutine do_force_loop(q, q_group, A, u_l, f, t, tau, pot, & |
| 374 |
> |
do_pot_c, do_stress_c, error) |
| 375 |
|
!! Position array provided by C, dimensioned by getNlocal |
| 376 |
< |
real ( kind = dp ), dimension(3,nLocal) :: q |
| 376 |
> |
real ( kind = dp ), dimension(3, nLocal) :: q |
| 377 |
> |
!! molecular center-of-mass position array |
| 378 |
> |
real ( kind = dp ), dimension(3, nGroup) :: q_group |
| 379 |
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!! Rotation Matrix for each long range particle in simulation. |
| 380 |
< |
real( kind = dp), dimension(9,nLocal) :: A |
| 380 |
> |
real( kind = dp), dimension(9, nLocal) :: A |
| 381 |
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!! Unit vectors for dipoles (lab frame) |
| 382 |
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real( kind = dp ), dimension(3,nLocal) :: u_l |
| 383 |
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!! Force array provided by C, dimensioned by getNlocal |
| 391 |
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logical ( kind = 2) :: do_pot_c, do_stress_c |
| 392 |
|
logical :: do_pot |
| 393 |
|
logical :: do_stress |
| 394 |
+ |
logical :: in_switching_region |
| 395 |
|
#ifdef IS_MPI |
| 396 |
|
real( kind = DP ) :: pot_local |
| 397 |
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integer :: nrow |
| 398 |
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integer :: ncol |
| 399 |
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integer :: nprocs |
| 400 |
+ |
integer :: nrow_group |
| 401 |
+ |
integer :: ncol_group |
| 402 |
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#endif |
| 403 |
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integer :: natoms |
| 404 |
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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 ) :: rijsq |
| 410 |
< |
real(kind=dp),dimension(3) :: d |
| 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, 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 |
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integer :: neighborListSize |
| 416 |
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integer :: listerror, error |
| 417 |
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integer :: localError |
| 418 |
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integer :: propPack_i, propPack_j |
| 419 |
+ |
integer :: loopStart, loopEnd, loop |
| 420 |
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|
| 421 |
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real(kind=dp) :: listSkin = 1.0 |
| 422 |
< |
|
| 422 |
> |
|
| 423 |
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!! initialize local variables |
| 424 |
< |
|
| 424 |
> |
|
| 425 |
|
#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) |
| 431 |
|
#else |
| 432 |
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natoms = nlocal |
| 433 |
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#endif |
| 434 |
< |
|
| 434 |
> |
|
| 435 |
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call doReadyCheck(localError) |
| 436 |
|
if ( localError .ne. 0 ) then |
| 437 |
|
call handleError("do_force_loop", "Not Initialized") |
| 439 |
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return |
| 440 |
|
end if |
| 441 |
|
call zero_work_arrays() |
| 442 |
< |
|
| 442 |
> |
|
| 443 |
|
do_pot = do_pot_c |
| 444 |
|
do_stress = do_stress_c |
| 445 |
< |
|
| 445 |
> |
|
| 446 |
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! Gather all information needed by all force loops: |
| 447 |
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|
| 448 |
|
#ifdef IS_MPI |
| 449 |
+ |
|
| 450 |
+ |
call gather(q, q_Row, plan_row3d) |
| 451 |
+ |
call gather(q, q_Col, plan_col3d) |
| 452 |
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|
| 453 |
< |
call gather(q,q_Row,plan_row3d) |
| 454 |
< |
call gather(q,q_Col,plan_col3d) |
| 453 |
> |
call gather(q_group, q_group_Row, plan_row_Group_3d) |
| 454 |
> |
call gather(q_group, q_group_Col, plan_col_Group_3d) |
| 455 |
|
|
| 456 |
|
if (FF_UsesDirectionalAtoms() .and. SIM_uses_directional_atoms) then |
| 457 |
|
call gather(u_l,u_l_Row,plan_row3d) |
| 462 |
|
endif |
| 463 |
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|
| 464 |
|
#endif |
| 465 |
< |
|
| 466 |
< |
!! Begin force loop timing: |
| 465 |
> |
|
| 466 |
> |
!! Begin force loop timing: |
| 467 |
|
#ifdef PROFILE |
| 468 |
|
call cpu_time(forceTimeInitial) |
| 469 |
|
nloops = nloops + 1 |
| 470 |
|
#endif |
| 449 |
– |
|
| 450 |
– |
if (FF_RequiresPrepairCalc() .and. SIM_requires_prepair_calc) then |
| 451 |
– |
!! See if we need to update neighbor lists |
| 452 |
– |
call checkNeighborList(nlocal, q, listSkin, update_nlist) |
| 453 |
– |
!! if_mpi_gather_stuff_for_prepair |
| 454 |
– |
!! do_prepair_loop_if_needed |
| 455 |
– |
!! if_mpi_scatter_stuff_from_prepair |
| 456 |
– |
!! if_mpi_gather_stuff_from_prepair_to_main_loop |
| 457 |
– |
|
| 458 |
– |
!--------------------PREFORCE LOOP----------->>>>>>>>>>>>>>>>>>>>>>>>>>> |
| 459 |
– |
#ifdef IS_MPI |
| 471 |
|
|
| 472 |
< |
if (update_nlist) then |
| 473 |
< |
|
| 474 |
< |
!! save current configuration, construct neighbor list, |
| 475 |
< |
!! and calculate forces |
| 476 |
< |
call saveNeighborList(nlocal, q) |
| 472 |
> |
loopEnd = PAIR_LOOP |
| 473 |
> |
if (FF_RequiresPrepairCalc() .and. SIM_requires_prepair_calc) then |
| 474 |
> |
loopStart = PREPAIR_LOOP |
| 475 |
> |
else |
| 476 |
> |
loopStart = PAIR_LOOP |
| 477 |
> |
endif |
| 478 |
> |
|
| 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(nGroup, q_group, listSkin, update_nlist) |
| 485 |
> |
endif |
| 486 |
|
|
| 487 |
< |
neighborListSize = size(list) |
| 488 |
< |
nlist = 0 |
| 487 |
> |
if (update_nlist) then |
| 488 |
> |
!! save current configuration and construct neighbor list |
| 489 |
> |
call saveNeighborList(nGroup, q_group) |
| 490 |
> |
neighborListSize = size(list) |
| 491 |
> |
nlist = 0 |
| 492 |
> |
endif |
| 493 |
|
|
| 494 |
< |
do i = 1, nrow |
| 495 |
< |
point(i) = nlist + 1 |
| 494 |
> |
istart = 1 |
| 495 |
> |
#ifdef IS_MPI |
| 496 |
> |
iend = nrow_group |
| 497 |
> |
#else |
| 498 |
> |
iend = nGroup - 1 |
| 499 |
> |
#endif |
| 500 |
> |
outer: do i = istart, iend |
| 501 |
|
|
| 502 |
< |
prepair_inner: do j = 1, ncol |
| 503 |
< |
|
| 504 |
< |
if (skipThisPair(i,j)) cycle prepair_inner |
| 505 |
< |
|
| 506 |
< |
call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq) |
| 507 |
< |
|
| 508 |
< |
if (rijsq < rlistsq) then |
| 509 |
< |
|
| 510 |
< |
nlist = nlist + 1 |
| 511 |
< |
|
| 512 |
< |
if (nlist > neighborListSize) then |
| 513 |
< |
call expandNeighborList(nlocal, listerror) |
| 514 |
< |
if (listerror /= 0) then |
| 515 |
< |
error = -1 |
| 516 |
< |
write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
| 517 |
< |
return |
| 518 |
< |
end if |
| 519 |
< |
neighborListSize = size(list) |
| 520 |
< |
endif |
| 521 |
< |
|
| 522 |
< |
list(nlist) = j |
| 523 |
< |
call do_prepair(i, j, rijsq, d, do_pot, do_stress, u_l, A, f, t, pot_local) |
| 502 |
> |
if (update_nlist) point(i) = nlist + 1 |
| 503 |
> |
|
| 504 |
> |
n_in_i = groupStart(i+1) - groupStart(i) |
| 505 |
> |
|
| 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 jnab = jstart, jend |
| 522 |
> |
if (update_nlist) then |
| 523 |
> |
j = jnab |
| 524 |
> |
else |
| 525 |
> |
j = list(jnab) |
| 526 |
|
endif |
| 527 |
< |
enddo prepair_inner |
| 528 |
< |
enddo |
| 529 |
< |
|
| 499 |
< |
point(nrow + 1) = nlist + 1 |
| 500 |
< |
|
| 501 |
< |
else !! (of update_check) |
| 502 |
< |
|
| 503 |
< |
! use the list to find the neighbors |
| 504 |
< |
do i = 1, nrow |
| 505 |
< |
JBEG = POINT(i) |
| 506 |
< |
JEND = POINT(i+1) - 1 |
| 507 |
< |
! check thiat molecule i has neighbors |
| 508 |
< |
if (jbeg .le. jend) then |
| 509 |
< |
|
| 510 |
< |
do jnab = jbeg, jend |
| 511 |
< |
j = list(jnab) |
| 512 |
< |
|
| 513 |
< |
call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq) |
| 514 |
< |
call do_prepair(i, j, rijsq, d, do_pot, do_stress, & |
| 515 |
< |
u_l, A, f, t, pot_local) |
| 516 |
< |
|
| 517 |
< |
enddo |
| 518 |
< |
endif |
| 519 |
< |
enddo |
| 520 |
< |
endif |
| 521 |
< |
|
| 527 |
> |
#ifdef IS_MPI |
| 528 |
> |
call get_interatomic_vector(q_group_Row(:,i), & |
| 529 |
> |
q_group_Col(:,j), d_grp, rgrpsq) |
| 530 |
|
#else |
| 531 |
< |
|
| 532 |
< |
if (update_nlist) then |
| 533 |
< |
|
| 534 |
< |
! save current configuration, contruct neighbor list, |
| 535 |
< |
! and calculate forces |
| 536 |
< |
call saveNeighborList(natoms, q) |
| 537 |
< |
|
| 538 |
< |
neighborListSize = size(list) |
| 539 |
< |
|
| 540 |
< |
nlist = 0 |
| 541 |
< |
|
| 542 |
< |
do i = 1, natoms-1 |
| 543 |
< |
point(i) = nlist + 1 |
| 544 |
< |
|
| 545 |
< |
prepair_inner: do j = i+1, natoms |
| 546 |
< |
|
| 547 |
< |
if (skipThisPair(i,j)) cycle prepair_inner |
| 548 |
< |
|
| 541 |
< |
call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) |
| 542 |
< |
|
| 543 |
< |
|
| 544 |
< |
if (rijsq < rlistsq) then |
| 545 |
< |
|
| 546 |
< |
|
| 547 |
< |
nlist = nlist + 1 |
| 548 |
< |
|
| 549 |
< |
if (nlist > neighborListSize) then |
| 550 |
< |
call expandNeighborList(natoms, listerror) |
| 551 |
< |
if (listerror /= 0) then |
| 552 |
< |
error = -1 |
| 553 |
< |
write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
| 554 |
< |
return |
| 555 |
< |
end if |
| 556 |
< |
neighborListSize = size(list) |
| 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 |
| 539 |
> |
call expandNeighborList(nGroup, listerror) |
| 540 |
> |
if (listerror /= 0) then |
| 541 |
> |
error = -1 |
| 542 |
> |
write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
| 543 |
> |
return |
| 544 |
> |
end if |
| 545 |
> |
neighborListSize = size(list) |
| 546 |
> |
endif |
| 547 |
> |
|
| 548 |
> |
list(nlist) = j |
| 549 |
|
endif |
| 550 |
|
|
| 551 |
< |
list(nlist) = j |
| 551 |
> |
if (loop .eq. PAIR_LOOP) then |
| 552 |
> |
vij = 0.0d0 |
| 553 |
> |
fij(1:3) = 0.0d0 |
| 554 |
> |
endif |
| 555 |
|
|
| 556 |
< |
call do_prepair(i, j, rijsq, d, do_pot, do_stress, & |
| 557 |
< |
u_l, A, f, t, pot) |
| 556 |
> |
call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, & |
| 557 |
> |
in_switching_region) |
| 558 |
|
|
| 559 |
< |
endif |
| 560 |
< |
enddo prepair_inner |
| 561 |
< |
enddo |
| 562 |
< |
|
| 563 |
< |
point(natoms) = nlist + 1 |
| 564 |
< |
|
| 565 |
< |
else !! (update) |
| 566 |
< |
|
| 567 |
< |
! use the list to find the neighbors |
| 568 |
< |
do i = 1, natoms-1 |
| 569 |
< |
JBEG = POINT(i) |
| 570 |
< |
JEND = POINT(i+1) - 1 |
| 571 |
< |
! check thiat molecule i has neighbors |
| 572 |
< |
if (jbeg .le. jend) then |
| 573 |
< |
|
| 574 |
< |
do jnab = jbeg, jend |
| 580 |
< |
j = list(jnab) |
| 581 |
< |
|
| 582 |
< |
call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) |
| 583 |
< |
call do_prepair(i, j, rijsq, d, do_pot, do_stress, & |
| 584 |
< |
u_l, A, f, t, pot) |
| 585 |
< |
|
| 586 |
< |
enddo |
| 587 |
< |
endif |
| 588 |
< |
enddo |
| 589 |
< |
endif |
| 590 |
< |
#endif |
| 591 |
< |
!! Do rest of preforce calculations |
| 592 |
< |
!! do necessary preforce calculations |
| 593 |
< |
call do_preforce(nlocal,pot) |
| 594 |
< |
! we have already updated the neighbor list set it to false... |
| 595 |
< |
update_nlist = .false. |
| 596 |
< |
else |
| 597 |
< |
!! See if we need to update neighbor lists for non pre-pair |
| 598 |
< |
call checkNeighborList(nlocal, q, listSkin, update_nlist) |
| 599 |
< |
endif |
| 600 |
< |
|
| 601 |
< |
|
| 602 |
< |
|
| 603 |
< |
|
| 604 |
< |
|
| 605 |
< |
!---------------------------------MAIN Pair LOOP->>>>>>>>>>>>>>>>>>>>>>>>>>>> |
| 606 |
< |
|
| 607 |
< |
|
| 608 |
< |
|
| 609 |
< |
|
| 610 |
< |
|
| 559 |
> |
n_in_j = groupStart(j+1) - groupStart(j) |
| 560 |
> |
|
| 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 |
> |
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 |
< |
|
| 577 |
< |
if (update_nlist) then |
| 578 |
< |
!! save current configuration, construct neighbor list, |
| 579 |
< |
!! and calculate forces |
| 580 |
< |
call saveNeighborList(nlocal, q) |
| 581 |
< |
|
| 582 |
< |
neighborListSize = size(list) |
| 583 |
< |
nlist = 0 |
| 584 |
< |
|
| 585 |
< |
do i = 1, nrow |
| 586 |
< |
|
| 587 |
< |
point(i) = nlist + 1 |
| 588 |
< |
|
| 589 |
< |
inner: do j = 1, ncol |
| 590 |
< |
|
| 591 |
< |
if (skipThisPair(i,j)) cycle inner |
| 592 |
< |
|
| 593 |
< |
call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq) |
| 594 |
< |
|
| 595 |
< |
if (rijsq < rlistsq) then |
| 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 |
< |
nlist = nlist + 1 |
| 610 |
< |
|
| 611 |
< |
if (nlist > neighborListSize) then |
| 612 |
< |
call expandNeighborList(nlocal, listerror) |
| 613 |
< |
if (listerror /= 0) then |
| 614 |
< |
error = -1 |
| 615 |
< |
write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
| 616 |
< |
return |
| 617 |
< |
end if |
| 618 |
< |
neighborListSize = size(list) |
| 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 |
> |
if (do_stress) call add_stress_tensor(d_grp, fij) |
| 646 |
|
endif |
| 647 |
< |
|
| 648 |
< |
list(nlist) = j |
| 649 |
< |
|
| 647 |
< |
call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
| 648 |
< |
u_l, A, f, t, pot_local) |
| 649 |
< |
|
| 650 |
< |
endif |
| 651 |
< |
enddo inner |
| 652 |
< |
enddo |
| 653 |
< |
|
| 654 |
< |
point(nrow + 1) = nlist + 1 |
| 647 |
> |
end if |
| 648 |
> |
enddo |
| 649 |
> |
enddo outer |
| 650 |
|
|
| 651 |
< |
else !! (of update_check) |
| 652 |
< |
|
| 653 |
< |
! use the list to find the neighbors |
| 654 |
< |
do i = 1, nrow |
| 655 |
< |
JBEG = POINT(i) |
| 656 |
< |
JEND = POINT(i+1) - 1 |
| 657 |
< |
! check thiat molecule i has neighbors |
| 658 |
< |
if (jbeg .le. jend) then |
| 659 |
< |
|
| 660 |
< |
do jnab = jbeg, jend |
| 661 |
< |
j = list(jnab) |
| 667 |
< |
|
| 668 |
< |
call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq) |
| 669 |
< |
call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
| 670 |
< |
u_l, A, f, t, pot_local) |
| 671 |
< |
|
| 672 |
< |
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 |
| 675 |
< |
endif |
| 676 |
< |
|
| 677 |
< |
#else |
| 678 |
< |
|
| 679 |
< |
if (update_nlist) then |
| 680 |
< |
|
| 681 |
< |
! save current configuration, contruct neighbor list, |
| 682 |
< |
! and calculate forces |
| 683 |
< |
call saveNeighborList(natoms, q) |
| 684 |
< |
|
| 685 |
< |
neighborListSize = size(list) |
| 686 |
< |
|
| 687 |
< |
nlist = 0 |
| 688 |
< |
|
| 689 |
< |
do i = 1, natoms-1 |
| 690 |
< |
point(i) = nlist + 1 |
| 691 |
< |
|
| 692 |
< |
inner: do j = i+1, natoms |
| 663 |
> |
endif |
| 664 |
|
|
| 665 |
< |
if (skipThisPair(i,j)) cycle inner |
| 666 |
< |
|
| 667 |
< |
call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) |
| 697 |
< |
|
| 698 |
< |
|
| 699 |
< |
if (rijsq < rlistsq) then |
| 700 |
< |
|
| 701 |
< |
nlist = nlist + 1 |
| 702 |
< |
|
| 703 |
< |
if (nlist > neighborListSize) then |
| 704 |
< |
call expandNeighborList(natoms, listerror) |
| 705 |
< |
if (listerror /= 0) then |
| 706 |
< |
error = -1 |
| 707 |
< |
write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
| 708 |
< |
return |
| 709 |
< |
end if |
| 710 |
< |
neighborListSize = size(list) |
| 711 |
< |
endif |
| 712 |
< |
|
| 713 |
< |
list(nlist) = j |
| 714 |
< |
|
| 715 |
< |
call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
| 716 |
< |
u_l, A, f, t, pot) |
| 717 |
< |
|
| 718 |
< |
endif |
| 719 |
< |
enddo inner |
| 720 |
< |
enddo |
| 665 |
> |
if (loop .eq. PREPAIR_LOOP) then |
| 666 |
> |
call do_preforce(nlocal, pot) |
| 667 |
> |
endif |
| 668 |
|
|
| 669 |
< |
point(natoms) = nlist + 1 |
| 723 |
< |
|
| 724 |
< |
else !! (update) |
| 725 |
< |
|
| 726 |
< |
! use the list to find the neighbors |
| 727 |
< |
do i = 1, natoms-1 |
| 728 |
< |
JBEG = POINT(i) |
| 729 |
< |
JEND = POINT(i+1) - 1 |
| 730 |
< |
! check thiat molecule i has neighbors |
| 731 |
< |
if (jbeg .le. jend) then |
| 732 |
< |
|
| 733 |
< |
do jnab = jbeg, jend |
| 734 |
< |
j = list(jnab) |
| 735 |
< |
|
| 736 |
< |
call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) |
| 737 |
< |
call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
| 738 |
< |
u_l, A, f, t, pot) |
| 739 |
< |
|
| 740 |
< |
enddo |
| 741 |
< |
endif |
| 742 |
< |
enddo |
| 743 |
< |
endif |
| 669 |
> |
enddo |
| 670 |
|
|
| 671 |
< |
#endif |
| 746 |
< |
|
| 747 |
< |
! phew, done with main loop. |
| 748 |
< |
|
| 749 |
< |
!! Do timing |
| 671 |
> |
!! Do timing |
| 672 |
|
#ifdef PROFILE |
| 673 |
|
call cpu_time(forceTimeFinal) |
| 674 |
|
forceTime = forceTime + forceTimeFinal - forceTimeInitial |
| 675 |
< |
#endif |
| 676 |
< |
|
| 755 |
< |
|
| 675 |
> |
#endif |
| 676 |
> |
|
| 677 |
|
#ifdef IS_MPI |
| 678 |
|
!!distribute forces |
| 679 |
< |
|
| 679 |
> |
|
| 680 |
|
f_temp = 0.0_dp |
| 681 |
|
call scatter(f_Row,f_temp,plan_row3d) |
| 682 |
|
do i = 1,nlocal |
| 683 |
|
f(1:3,i) = f(1:3,i) + f_temp(1:3,i) |
| 684 |
|
end do |
| 685 |
< |
|
| 685 |
> |
|
| 686 |
|
f_temp = 0.0_dp |
| 687 |
|
call scatter(f_Col,f_temp,plan_col3d) |
| 688 |
|
do i = 1,nlocal |
| 706 |
|
if (do_pot) then |
| 707 |
|
! scatter/gather pot_row into the members of my column |
| 708 |
|
call scatter(pot_Row, pot_Temp, plan_row) |
| 709 |
< |
|
| 709 |
> |
|
| 710 |
|
! scatter/gather pot_local into all other procs |
| 711 |
|
! add resultant to get total pot |
| 712 |
|
do i = 1, nlocal |
| 714 |
|
enddo |
| 715 |
|
|
| 716 |
|
pot_Temp = 0.0_DP |
| 717 |
< |
|
| 717 |
> |
|
| 718 |
|
call scatter(pot_Col, pot_Temp, plan_col) |
| 719 |
|
do i = 1, nlocal |
| 720 |
|
pot_local = pot_local + pot_Temp(i) |
| 721 |
|
enddo |
| 722 |
< |
|
| 723 |
< |
endif |
| 722 |
> |
|
| 723 |
> |
endif |
| 724 |
|
#endif |
| 725 |
< |
|
| 725 |
> |
|
| 726 |
|
if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then |
| 727 |
|
|
| 728 |
|
if (FF_uses_RF .and. SIM_uses_RF) then |
| 729 |
< |
|
| 729 |
> |
|
| 730 |
|
#ifdef IS_MPI |
| 731 |
|
call scatter(rf_Row,rf,plan_row3d) |
| 732 |
|
call scatter(rf_Col,rf_Temp,plan_col3d) |
| 736 |
|
#endif |
| 737 |
|
|
| 738 |
|
do i = 1, nLocal |
| 739 |
< |
|
| 739 |
> |
|
| 740 |
|
rfpot = 0.0_DP |
| 741 |
|
#ifdef IS_MPI |
| 742 |
|
me_i = atid_row(i) |
| 743 |
|
#else |
| 744 |
|
me_i = atid(i) |
| 745 |
|
#endif |
| 746 |
< |
|
| 746 |
> |
|
| 747 |
|
if (PropertyMap(me_i)%is_DP) then |
| 748 |
< |
|
| 748 |
> |
|
| 749 |
|
mu_i = PropertyMap(me_i)%dipole_moment |
| 750 |
< |
|
| 750 |
> |
|
| 751 |
|
!! The reaction field needs to include a self contribution |
| 752 |
|
!! to the field: |
| 753 |
|
call accumulate_self_rf(i, mu_i, u_l) |
| 764 |
|
enddo |
| 765 |
|
endif |
| 766 |
|
endif |
| 767 |
< |
|
| 768 |
< |
|
| 767 |
> |
|
| 768 |
> |
|
| 769 |
|
#ifdef IS_MPI |
| 770 |
< |
|
| 770 |
> |
|
| 771 |
|
if (do_pot) then |
| 772 |
|
pot = pot + pot_local |
| 773 |
|
!! we assume the c code will do the allreduce to get the total potential |
| 774 |
|
!! we could do it right here if we needed to... |
| 775 |
|
endif |
| 776 |
< |
|
| 776 |
> |
|
| 777 |
|
if (do_stress) then |
| 778 |
< |
call mpi_allreduce(tau_Temp, tau, 9,mpi_double_precision,mpi_sum, & |
| 778 |
> |
call mpi_allreduce(tau_Temp, tau, 9,mpi_double_precision,mpi_sum, & |
| 779 |
|
mpi_comm_world,mpi_err) |
| 780 |
|
call mpi_allreduce(virial_Temp, virial,1,mpi_double_precision,mpi_sum, & |
| 781 |
|
mpi_comm_world,mpi_err) |
| 782 |
|
endif |
| 783 |
< |
|
| 783 |
> |
|
| 784 |
|
#else |
| 785 |
< |
|
| 785 |
> |
|
| 786 |
|
if (do_stress) then |
| 787 |
|
tau = tau_Temp |
| 788 |
|
virial = virial_Temp |
| 789 |
|
endif |
| 790 |
|
|
| 791 |
|
#endif |
| 792 |
< |
|
| 872 |
< |
|
| 873 |
< |
|
| 792 |
> |
|
| 793 |
|
end subroutine do_force_loop |
| 794 |
+ |
|
| 795 |
+ |
subroutine do_pair(i, j, rijsq, d, sw, do_pot, & |
| 796 |
+ |
u_l, A, f, t, pot, vpair, fpair) |
| 797 |
|
|
| 798 |
< |
subroutine do_pair(i, j, rijsq, d, do_pot, do_stress, u_l, A, f, t, pot) |
| 799 |
< |
|
| 800 |
< |
real( kind = dp ) :: pot |
| 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 |
| 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 |
| 808 |
> |
real ( kind = dp ), intent(inout) :: rijsq |
| 809 |
|
real ( kind = dp ) :: r |
| 810 |
|
real ( kind = dp ), intent(inout) :: d(3) |
| 811 |
|
integer :: me_i, me_j |
| 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 |
| 828 |
|
if (FF_uses_LJ .and. SIM_uses_LJ) then |
| 829 |
|
|
| 830 |
|
if ( PropertyMap(me_i)%is_LJ .and. PropertyMap(me_j)%is_LJ ) then |
| 831 |
< |
call do_lj_pair(i, j, d, r, rijsq, pot, f, do_pot, do_stress) |
| 831 |
> |
!write(*,*) 'calling lj with' |
| 832 |
> |
!write(*,*) i, j, r, rijsq |
| 833 |
> |
!write(*,'(3es12.3)') d(1), d(2), d(3) |
| 834 |
> |
!write(*,'(3es12.3)') sw, vpair, pot |
| 835 |
> |
!write(*,*) |
| 836 |
> |
|
| 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, pot, f, do_pot, 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, 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) |
| 857 |
< |
call rf_correct_forces(i, j, d, r, u_l, f, do_stress) |
| 856 |
> |
call accumulate_rf(i, j, r, u_l, sw) |
| 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, A, pot, 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, u_l, pot, 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, pot, f, 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 |
< |
|
| 890 |
> |
|
| 891 |
|
end subroutine do_pair |
| 892 |
|
|
| 893 |
+ |
subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, & |
| 894 |
+ |
do_pot, do_stress, u_l, A, f, t, pot) |
| 895 |
|
|
| 896 |
< |
|
| 964 |
< |
subroutine do_prepair(i, j, rijsq, d, do_pot, do_stress, u_l, A, f, t, pot) |
| 965 |
< |
real( kind = dp ) :: pot |
| 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 |
| 901 |
|
|
| 902 |
|
logical, intent(inout) :: do_pot, do_stress |
| 903 |
|
integer, intent(in) :: i, j |
| 904 |
< |
real ( kind = dp ), intent(inout) :: rijsq |
| 905 |
< |
real ( kind = dp ) :: r |
| 906 |
< |
real ( kind = dp ), intent(inout) :: d(3) |
| 904 |
> |
real ( kind = dp ), intent(inout) :: rijsq, rcijsq |
| 905 |
> |
real ( kind = dp ) :: r, rc |
| 906 |
> |
real ( kind = dp ), intent(inout) :: d(3), dc(3) |
| 907 |
|
|
| 908 |
|
logical :: is_EAM_i, is_EAM_j |
| 909 |
|
|
| 910 |
|
integer :: me_i, me_j |
| 911 |
|
|
| 912 |
< |
r = sqrt(rijsq) |
| 912 |
> |
|
| 913 |
> |
r = sqrt(rijsq) |
| 914 |
> |
if (SIM_uses_molecular_cutoffs) then |
| 915 |
> |
rc = sqrt(rcijsq) |
| 916 |
> |
else |
| 917 |
> |
rc = r |
| 918 |
> |
endif |
| 919 |
|
|
| 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 |
| 1007 |
– |
|
| 1008 |
– |
|
| 1009 |
– |
|
| 1010 |
– |
|
| 1011 |
– |
subroutine do_preforce(nlocal,pot) |
| 1012 |
– |
integer :: nlocal |
| 1013 |
– |
real( kind = dp ) :: pot |
| 1014 |
– |
|
| 1015 |
– |
if (FF_uses_EAM .and. SIM_uses_EAM) then |
| 1016 |
– |
call calc_EAM_preforce_Frho(nlocal,pot) |
| 1017 |
– |
endif |
| 1018 |
– |
|
| 1019 |
– |
|
| 1020 |
– |
end subroutine do_preforce |
| 1021 |
– |
|
| 1022 |
– |
|
| 1023 |
– |
subroutine get_interatomic_vector(q_i, q_j, d, r_sq) |
| 1024 |
– |
|
| 1025 |
– |
real (kind = dp), dimension(3) :: q_i |
| 1026 |
– |
real (kind = dp), dimension(3) :: q_j |
| 1027 |
– |
real ( kind = dp ), intent(out) :: r_sq |
| 1028 |
– |
real( kind = dp ) :: d(3), scaled(3) |
| 1029 |
– |
integer i |
| 1030 |
– |
|
| 1031 |
– |
d(1:3) = q_j(1:3) - q_i(1:3) |
| 1032 |
– |
|
| 1033 |
– |
! Wrap back into periodic box if necessary |
| 1034 |
– |
if ( SIM_uses_PBC ) then |
| 1035 |
– |
|
| 1036 |
– |
if( .not.boxIsOrthorhombic ) then |
| 1037 |
– |
! calc the scaled coordinates. |
| 1038 |
– |
|
| 1039 |
– |
scaled = matmul(HmatInv, d) |
| 1040 |
– |
|
| 1041 |
– |
! wrap the scaled coordinates |
| 1042 |
– |
|
| 1043 |
– |
scaled = scaled - anint(scaled) |
| 1044 |
– |
|
| 1045 |
– |
|
| 1046 |
– |
! calc the wrapped real coordinates from the wrapped scaled |
| 1047 |
– |
! coordinates |
| 1048 |
– |
|
| 1049 |
– |
d = matmul(Hmat,scaled) |
| 1050 |
– |
|
| 1051 |
– |
else |
| 1052 |
– |
! calc the scaled coordinates. |
| 1053 |
– |
|
| 1054 |
– |
do i = 1, 3 |
| 1055 |
– |
scaled(i) = d(i) * HmatInv(i,i) |
| 1056 |
– |
|
| 1057 |
– |
! wrap the scaled coordinates |
| 1058 |
– |
|
| 1059 |
– |
scaled(i) = scaled(i) - anint(scaled(i)) |
| 1060 |
– |
|
| 1061 |
– |
! calc the wrapped real coordinates from the wrapped scaled |
| 1062 |
– |
! coordinates |
| 1063 |
– |
|
| 1064 |
– |
d(i) = scaled(i)*Hmat(i,i) |
| 1065 |
– |
enddo |
| 1066 |
– |
endif |
| 1067 |
– |
|
| 1068 |
– |
endif |
| 1069 |
– |
|
| 1070 |
– |
r_sq = dot_product(d,d) |
| 1071 |
– |
|
| 1072 |
– |
end subroutine get_interatomic_vector |
| 1073 |
– |
|
| 1074 |
– |
subroutine zero_work_arrays() |
| 1075 |
– |
|
| 1076 |
– |
#ifdef IS_MPI |
| 1077 |
– |
|
| 1078 |
– |
q_Row = 0.0_dp |
| 1079 |
– |
q_Col = 0.0_dp |
| 1080 |
– |
|
| 1081 |
– |
u_l_Row = 0.0_dp |
| 1082 |
– |
u_l_Col = 0.0_dp |
| 1083 |
– |
|
| 1084 |
– |
A_Row = 0.0_dp |
| 1085 |
– |
A_Col = 0.0_dp |
| 1086 |
– |
|
| 1087 |
– |
f_Row = 0.0_dp |
| 1088 |
– |
f_Col = 0.0_dp |
| 1089 |
– |
f_Temp = 0.0_dp |
| 1090 |
– |
|
| 1091 |
– |
t_Row = 0.0_dp |
| 1092 |
– |
t_Col = 0.0_dp |
| 1093 |
– |
t_Temp = 0.0_dp |
| 944 |
|
|
| 1095 |
– |
pot_Row = 0.0_dp |
| 1096 |
– |
pot_Col = 0.0_dp |
| 1097 |
– |
pot_Temp = 0.0_dp |
| 1098 |
– |
|
| 1099 |
– |
rf_Row = 0.0_dp |
| 1100 |
– |
rf_Col = 0.0_dp |
| 1101 |
– |
rf_Temp = 0.0_dp |
| 1102 |
– |
|
| 1103 |
– |
#endif |
| 1104 |
– |
|
| 945 |
|
|
| 946 |
< |
if (FF_uses_EAM .and. SIM_uses_EAM) then |
| 947 |
< |
call clean_EAM() |
| 948 |
< |
endif |
| 949 |
< |
|
| 950 |
< |
|
| 951 |
< |
|
| 952 |
< |
|
| 953 |
< |
|
| 954 |
< |
rf = 0.0_dp |
| 955 |
< |
tau_Temp = 0.0_dp |
| 956 |
< |
virial_Temp = 0.0_dp |
| 957 |
< |
end subroutine zero_work_arrays |
| 958 |
< |
|
| 959 |
< |
function skipThisPair(atom1, atom2) result(skip_it) |
| 960 |
< |
integer, intent(in) :: atom1 |
| 961 |
< |
integer, intent(in), optional :: atom2 |
| 962 |
< |
logical :: skip_it |
| 963 |
< |
integer :: unique_id_1, unique_id_2 |
| 964 |
< |
integer :: me_i,me_j |
| 965 |
< |
integer :: i |
| 966 |
< |
|
| 967 |
< |
skip_it = .false. |
| 968 |
< |
|
| 969 |
< |
!! there are a number of reasons to skip a pair or a particle |
| 970 |
< |
!! mostly we do this to exclude atoms who are involved in short |
| 971 |
< |
!! range interactions (bonds, bends, torsions), but we also need |
| 972 |
< |
!! to exclude some overcounted interactions that result from |
| 973 |
< |
!! the parallel decomposition |
| 974 |
< |
|
| 975 |
< |
#ifdef IS_MPI |
| 976 |
< |
!! in MPI, we have to look up the unique IDs for each atom |
| 977 |
< |
unique_id_1 = tagRow(atom1) |
| 978 |
< |
#else |
| 979 |
< |
!! in the normal loop, the atom numbers are unique |
| 980 |
< |
unique_id_1 = atom1 |
| 981 |
< |
#endif |
| 982 |
< |
|
| 983 |
< |
!! We were called with only one atom, so just check the global exclude |
| 984 |
< |
!! list for this atom |
| 985 |
< |
if (.not. present(atom2)) then |
| 986 |
< |
do i = 1, nExcludes_global |
| 987 |
< |
if (excludesGlobal(i) == unique_id_1) then |
| 988 |
< |
skip_it = .true. |
| 989 |
< |
return |
| 990 |
< |
end if |
| 991 |
< |
end do |
| 992 |
< |
return |
| 993 |
< |
end if |
| 994 |
< |
|
| 995 |
< |
#ifdef IS_MPI |
| 996 |
< |
unique_id_2 = tagColumn(atom2) |
| 997 |
< |
#else |
| 998 |
< |
unique_id_2 = atom2 |
| 999 |
< |
#endif |
| 946 |
> |
subroutine do_preforce(nlocal,pot) |
| 947 |
> |
integer :: nlocal |
| 948 |
> |
real( kind = dp ) :: pot |
| 949 |
> |
|
| 950 |
> |
if (FF_uses_EAM .and. SIM_uses_EAM) then |
| 951 |
> |
call calc_EAM_preforce_Frho(nlocal,pot) |
| 952 |
> |
endif |
| 953 |
> |
|
| 954 |
> |
|
| 955 |
> |
end subroutine do_preforce |
| 956 |
> |
|
| 957 |
> |
|
| 958 |
> |
subroutine get_interatomic_vector(q_i, q_j, d, r_sq) |
| 959 |
> |
|
| 960 |
> |
real (kind = dp), dimension(3) :: q_i |
| 961 |
> |
real (kind = dp), dimension(3) :: q_j |
| 962 |
> |
real ( kind = dp ), intent(out) :: r_sq |
| 963 |
> |
real( kind = dp ) :: d(3), scaled(3) |
| 964 |
> |
integer i |
| 965 |
> |
|
| 966 |
> |
d(1:3) = q_j(1:3) - q_i(1:3) |
| 967 |
> |
|
| 968 |
> |
! Wrap back into periodic box if necessary |
| 969 |
> |
if ( SIM_uses_PBC ) then |
| 970 |
> |
|
| 971 |
> |
if( .not.boxIsOrthorhombic ) then |
| 972 |
> |
! calc the scaled coordinates. |
| 973 |
> |
|
| 974 |
> |
scaled = matmul(HmatInv, d) |
| 975 |
> |
|
| 976 |
> |
! wrap the scaled coordinates |
| 977 |
> |
|
| 978 |
> |
scaled = scaled - anint(scaled) |
| 979 |
> |
|
| 980 |
> |
|
| 981 |
> |
! calc the wrapped real coordinates from the wrapped scaled |
| 982 |
> |
! coordinates |
| 983 |
> |
|
| 984 |
> |
d = matmul(Hmat,scaled) |
| 985 |
> |
|
| 986 |
> |
else |
| 987 |
> |
! calc the scaled coordinates. |
| 988 |
> |
|
| 989 |
> |
do i = 1, 3 |
| 990 |
> |
scaled(i) = d(i) * HmatInv(i,i) |
| 991 |
> |
|
| 992 |
> |
! wrap the scaled coordinates |
| 993 |
> |
|
| 994 |
> |
scaled(i) = scaled(i) - anint(scaled(i)) |
| 995 |
> |
|
| 996 |
> |
! calc the wrapped real coordinates from the wrapped scaled |
| 997 |
> |
! coordinates |
| 998 |
> |
|
| 999 |
> |
d(i) = scaled(i)*Hmat(i,i) |
| 1000 |
> |
enddo |
| 1001 |
> |
endif |
| 1002 |
> |
|
| 1003 |
> |
endif |
| 1004 |
> |
|
| 1005 |
> |
r_sq = dot_product(d,d) |
| 1006 |
> |
|
| 1007 |
> |
end subroutine get_interatomic_vector |
| 1008 |
> |
|
| 1009 |
> |
subroutine zero_work_arrays() |
| 1010 |
> |
|
| 1011 |
> |
#ifdef IS_MPI |
| 1012 |
> |
|
| 1013 |
> |
q_Row = 0.0_dp |
| 1014 |
> |
q_Col = 0.0_dp |
| 1015 |
|
|
| 1016 |
+ |
q_group_Row = 0.0_dp |
| 1017 |
+ |
q_group_Col = 0.0_dp |
| 1018 |
+ |
|
| 1019 |
+ |
u_l_Row = 0.0_dp |
| 1020 |
+ |
u_l_Col = 0.0_dp |
| 1021 |
+ |
|
| 1022 |
+ |
A_Row = 0.0_dp |
| 1023 |
+ |
A_Col = 0.0_dp |
| 1024 |
+ |
|
| 1025 |
+ |
f_Row = 0.0_dp |
| 1026 |
+ |
f_Col = 0.0_dp |
| 1027 |
+ |
f_Temp = 0.0_dp |
| 1028 |
+ |
|
| 1029 |
+ |
t_Row = 0.0_dp |
| 1030 |
+ |
t_Col = 0.0_dp |
| 1031 |
+ |
t_Temp = 0.0_dp |
| 1032 |
+ |
|
| 1033 |
+ |
pot_Row = 0.0_dp |
| 1034 |
+ |
pot_Col = 0.0_dp |
| 1035 |
+ |
pot_Temp = 0.0_dp |
| 1036 |
+ |
|
| 1037 |
+ |
rf_Row = 0.0_dp |
| 1038 |
+ |
rf_Col = 0.0_dp |
| 1039 |
+ |
rf_Temp = 0.0_dp |
| 1040 |
+ |
|
| 1041 |
+ |
#endif |
| 1042 |
+ |
|
| 1043 |
+ |
if (FF_uses_EAM .and. SIM_uses_EAM) then |
| 1044 |
+ |
call clean_EAM() |
| 1045 |
+ |
endif |
| 1046 |
+ |
|
| 1047 |
+ |
rf = 0.0_dp |
| 1048 |
+ |
tau_Temp = 0.0_dp |
| 1049 |
+ |
virial_Temp = 0.0_dp |
| 1050 |
+ |
end subroutine zero_work_arrays |
| 1051 |
+ |
|
| 1052 |
+ |
function skipThisPair(atom1, atom2) result(skip_it) |
| 1053 |
+ |
integer, intent(in) :: atom1 |
| 1054 |
+ |
integer, intent(in), optional :: atom2 |
| 1055 |
+ |
logical :: skip_it |
| 1056 |
+ |
integer :: unique_id_1, unique_id_2 |
| 1057 |
+ |
integer :: me_i,me_j |
| 1058 |
+ |
integer :: i |
| 1059 |
+ |
|
| 1060 |
+ |
skip_it = .false. |
| 1061 |
+ |
|
| 1062 |
+ |
!! there are a number of reasons to skip a pair or a particle |
| 1063 |
+ |
!! mostly we do this to exclude atoms who are involved in short |
| 1064 |
+ |
!! range interactions (bonds, bends, torsions), but we also need |
| 1065 |
+ |
!! to exclude some overcounted interactions that result from |
| 1066 |
+ |
!! the parallel decomposition |
| 1067 |
+ |
|
| 1068 |
|
#ifdef IS_MPI |
| 1069 |
< |
!! this situation should only arise in MPI simulations |
| 1070 |
< |
if (unique_id_1 == unique_id_2) then |
| 1071 |
< |
skip_it = .true. |
| 1072 |
< |
return |
| 1073 |
< |
end if |
| 1167 |
< |
|
| 1168 |
< |
!! this prevents us from doing the pair on multiple processors |
| 1169 |
< |
if (unique_id_1 < unique_id_2) then |
| 1170 |
< |
if (mod(unique_id_1 + unique_id_2,2) == 0) then |
| 1171 |
< |
skip_it = .true. |
| 1172 |
< |
return |
| 1173 |
< |
endif |
| 1174 |
< |
else |
| 1175 |
< |
if (mod(unique_id_1 + unique_id_2,2) == 1) then |
| 1176 |
< |
skip_it = .true. |
| 1177 |
< |
return |
| 1178 |
< |
endif |
| 1179 |
< |
endif |
| 1069 |
> |
!! in MPI, we have to look up the unique IDs for each atom |
| 1070 |
> |
unique_id_1 = tagRow(atom1) |
| 1071 |
> |
#else |
| 1072 |
> |
!! in the normal loop, the atom numbers are unique |
| 1073 |
> |
unique_id_1 = atom1 |
| 1074 |
|
#endif |
| 1075 |
+ |
|
| 1076 |
+ |
!! We were called with only one atom, so just check the global exclude |
| 1077 |
+ |
!! list for this atom |
| 1078 |
+ |
if (.not. present(atom2)) then |
| 1079 |
+ |
do i = 1, nExcludes_global |
| 1080 |
+ |
if (excludesGlobal(i) == unique_id_1) then |
| 1081 |
+ |
skip_it = .true. |
| 1082 |
+ |
return |
| 1083 |
+ |
end if |
| 1084 |
+ |
end do |
| 1085 |
+ |
return |
| 1086 |
+ |
end if |
| 1087 |
+ |
|
| 1088 |
+ |
#ifdef IS_MPI |
| 1089 |
+ |
unique_id_2 = tagColumn(atom2) |
| 1090 |
+ |
#else |
| 1091 |
+ |
unique_id_2 = atom2 |
| 1092 |
+ |
#endif |
| 1093 |
+ |
|
| 1094 |
+ |
#ifdef IS_MPI |
| 1095 |
+ |
!! this situation should only arise in MPI simulations |
| 1096 |
+ |
if (unique_id_1 == unique_id_2) then |
| 1097 |
+ |
skip_it = .true. |
| 1098 |
+ |
return |
| 1099 |
+ |
end if |
| 1100 |
+ |
|
| 1101 |
+ |
!! this prevents us from doing the pair on multiple processors |
| 1102 |
+ |
if (unique_id_1 < unique_id_2) then |
| 1103 |
+ |
if (mod(unique_id_1 + unique_id_2,2) == 0) then |
| 1104 |
+ |
skip_it = .true. |
| 1105 |
+ |
return |
| 1106 |
+ |
endif |
| 1107 |
+ |
else |
| 1108 |
+ |
if (mod(unique_id_1 + unique_id_2,2) == 1) then |
| 1109 |
+ |
skip_it = .true. |
| 1110 |
+ |
return |
| 1111 |
+ |
endif |
| 1112 |
+ |
endif |
| 1113 |
+ |
#endif |
| 1114 |
+ |
|
| 1115 |
+ |
!! the rest of these situations can happen in all simulations: |
| 1116 |
+ |
do i = 1, nExcludes_global |
| 1117 |
+ |
if ((excludesGlobal(i) == unique_id_1) .or. & |
| 1118 |
+ |
(excludesGlobal(i) == unique_id_2)) then |
| 1119 |
+ |
skip_it = .true. |
| 1120 |
+ |
return |
| 1121 |
+ |
endif |
| 1122 |
+ |
enddo |
| 1123 |
+ |
|
| 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 |
+ |
|
| 1131 |
+ |
return |
| 1132 |
+ |
end function skipThisPair |
| 1133 |
|
|
| 1134 |
< |
!! the rest of these situations can happen in all simulations: |
| 1135 |
< |
do i = 1, nExcludes_global |
| 1136 |
< |
if ((excludesGlobal(i) == unique_id_1) .or. & |
| 1137 |
< |
(excludesGlobal(i) == unique_id_2)) then |
| 1138 |
< |
skip_it = .true. |
| 1139 |
< |
return |
| 1140 |
< |
endif |
| 1141 |
< |
enddo |
| 1142 |
< |
|
| 1143 |
< |
do i = 1, nExcludes_local |
| 1144 |
< |
if (excludesLocal(1,i) == unique_id_1) then |
| 1145 |
< |
if (excludesLocal(2,i) == unique_id_2) then |
| 1146 |
< |
skip_it = .true. |
| 1147 |
< |
return |
| 1148 |
< |
endif |
| 1149 |
< |
else |
| 1198 |
< |
if (excludesLocal(1,i) == unique_id_2) then |
| 1199 |
< |
if (excludesLocal(2,i) == unique_id_1) then |
| 1200 |
< |
skip_it = .true. |
| 1201 |
< |
return |
| 1202 |
< |
endif |
| 1203 |
< |
endif |
| 1204 |
< |
endif |
| 1205 |
< |
end do |
| 1206 |
< |
|
| 1207 |
< |
return |
| 1208 |
< |
end function skipThisPair |
| 1209 |
< |
|
| 1210 |
< |
function FF_UsesDirectionalAtoms() result(doesit) |
| 1211 |
< |
logical :: doesit |
| 1212 |
< |
doesit = FF_uses_dipoles .or. FF_uses_sticky .or. & |
| 1213 |
< |
FF_uses_GB .or. FF_uses_RF |
| 1214 |
< |
end function FF_UsesDirectionalAtoms |
| 1215 |
< |
|
| 1216 |
< |
function FF_RequiresPrepairCalc() result(doesit) |
| 1217 |
< |
logical :: doesit |
| 1218 |
< |
doesit = FF_uses_EAM |
| 1219 |
< |
end function FF_RequiresPrepairCalc |
| 1220 |
< |
|
| 1221 |
< |
function FF_RequiresPostpairCalc() result(doesit) |
| 1222 |
< |
logical :: doesit |
| 1223 |
< |
doesit = FF_uses_RF |
| 1224 |
< |
end function FF_RequiresPostpairCalc |
| 1225 |
< |
|
| 1134 |
> |
function FF_UsesDirectionalAtoms() result(doesit) |
| 1135 |
> |
logical :: doesit |
| 1136 |
> |
doesit = FF_uses_dipoles .or. FF_uses_sticky .or. & |
| 1137 |
> |
FF_uses_GB .or. FF_uses_RF |
| 1138 |
> |
end function FF_UsesDirectionalAtoms |
| 1139 |
> |
|
| 1140 |
> |
function FF_RequiresPrepairCalc() result(doesit) |
| 1141 |
> |
logical :: doesit |
| 1142 |
> |
doesit = FF_uses_EAM |
| 1143 |
> |
end function FF_RequiresPrepairCalc |
| 1144 |
> |
|
| 1145 |
> |
function FF_RequiresPostpairCalc() result(doesit) |
| 1146 |
> |
logical :: doesit |
| 1147 |
> |
doesit = FF_uses_RF |
| 1148 |
> |
end function FF_RequiresPostpairCalc |
| 1149 |
> |
|
| 1150 |
|
#ifdef PROFILE |
| 1151 |
< |
function getforcetime() result(totalforcetime) |
| 1152 |
< |
real(kind=dp) :: totalforcetime |
| 1153 |
< |
totalforcetime = forcetime |
| 1154 |
< |
end function getforcetime |
| 1151 |
> |
function getforcetime() result(totalforcetime) |
| 1152 |
> |
real(kind=dp) :: totalforcetime |
| 1153 |
> |
totalforcetime = forcetime |
| 1154 |
> |
end function getforcetime |
| 1155 |
|
#endif |
| 1156 |
+ |
|
| 1157 |
+ |
!! This cleans componets of force arrays belonging only to fortran |
| 1158 |
|
|
| 1159 |
< |
!! This cleans componets of force arrays belonging only to fortran |
| 1160 |
< |
|
| 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 |
+ |
|
