| 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 1.52 2004-04-28 21:39:22 gezelter Exp $, $Date: 2004-04-28 21:39:22 $, $Name: not supported by cvs2svn $, $Revision: 1.52 $ |
| 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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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 |
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|
| 36 |
+ |
INTEGER, PARAMETER:: PREPAIR_LOOP = 1 |
| 37 |
+ |
INTEGER, PARAMETER:: PAIR_LOOP = 2 |
| 38 |
+ |
|
| 39 |
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logical, save :: haveRlist = .false. |
| 40 |
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logical, save :: haveNeighborList = .false. |
| 41 |
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logical, save :: havePolicies = .false. |
| 68 |
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public :: do_force_loop |
| 69 |
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public :: setRlistDF |
| 70 |
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|
| 66 |
– |
|
| 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() |
| 168 |
> |
!SIM_uses_molecular_cutoffs = SimUsesMolecularCutoffs() |
| 169 |
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|
| 170 |
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haveSIMvariables = .true. |
| 171 |
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|
| 283 |
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|
| 284 |
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!! Assume sanity (for the sake of argument) |
| 285 |
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haveSaneForceField = .true. |
| 282 |
– |
!! |
| 283 |
– |
if (FF_uses_charges) then |
| 284 |
– |
dielect = getDielect() |
| 285 |
– |
call initialize_charge(dielect) |
| 286 |
– |
endif |
| 286 |
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|
| 288 |
– |
|
| 287 |
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!! check to make sure the FF_uses_RF setting makes sense |
| 288 |
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|
| 289 |
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if (FF_uses_dipoles) then |
| 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, qcom, mfact, A, u_l, f, t, tau, pot, & |
| 373 |
> |
subroutine do_force_loop(q, q_group, A, u_l, f, t, tau, pot, & |
| 374 |
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do_pot_c, do_stress_c, error) |
| 375 |
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!! 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 |
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!! molecular center-of-mass position array |
| 378 |
< |
real ( kind = dp ), dimension(3,nLocal) :: qcom |
| 379 |
< |
!! mass factors used for molecular cutoffs |
| 380 |
< |
real ( kind = dp ), dimension(3,nLocal) :: mfact |
| 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 |
| 380 |
> |
real( kind = dp), dimension(9, nLocal) :: A |
| 381 |
|
!! 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 |
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logical :: do_pot |
| 393 |
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logical :: do_stress |
| 394 |
+ |
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 :: nGroupsInRow |
| 401 |
+ |
integer :: nGroupsInCol |
| 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, rcijsq |
| 410 |
< |
real(kind=dp),dimension(3) :: d, dc |
| 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 |
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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) |
| 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 |
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#else |
| 432 |
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natoms = nlocal |
| 433 |
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#endif |
| 447 |
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|
| 448 |
|
#ifdef IS_MPI |
| 449 |
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|
| 450 |
< |
call gather(q,q_Row,plan_row3d) |
| 451 |
< |
call gather(q,q_Col,plan_col3d) |
| 452 |
< |
|
| 453 |
< |
if (SIM_uses_molecular_cutoffs) then |
| 454 |
< |
call gather(qcom,qcom_Row,plan_row3d) |
| 455 |
< |
call gather(qcom,qcom_Col,plan_col3d) |
| 449 |
< |
endif |
| 450 |
< |
|
| 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_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 |
|
|
| 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 |
|
|
| 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 |
< |
if (SIM_uses_molecular_cutoffs) then |
| 476 |
< |
call checkNeighborList(nlocal, qcom, listSkin, update_nlist) |
| 477 |
< |
else |
| 478 |
< |
call checkNeighborList(nlocal, q, listSkin, update_nlist) |
| 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(nGroups, q_group, listSkin, update_nlist) |
| 485 |
|
endif |
| 474 |
– |
!! if_mpi_gather_stuff_for_prepair |
| 475 |
– |
!! do_prepair_loop_if_needed |
| 476 |
– |
!! if_mpi_scatter_stuff_from_prepair |
| 477 |
– |
!! if_mpi_gather_stuff_from_prepair_to_main_loop |
| 486 |
|
|
| 479 |
– |
!--------------------PREFORCE LOOP----------->>>>>>>>>>>>>>>>>>>>>>>>>>> |
| 480 |
– |
#ifdef IS_MPI |
| 481 |
– |
|
| 487 |
|
if (update_nlist) then |
| 488 |
< |
|
| 489 |
< |
!! save current configuration, construct neighbor list, |
| 490 |
< |
!! and calculate forces |
| 491 |
< |
if (SIM_uses_molecular_cutoffs) then |
| 492 |
< |
call saveNeighborList(nlocal, qcom) |
| 493 |
< |
else |
| 489 |
< |
call saveNeighborList(nlocal, q) |
| 490 |
< |
endif |
| 491 |
< |
|
| 488 |
> |
!! save current configuration and construct neighbor list |
| 489 |
> |
#ifdef IS_MPI |
| 490 |
> |
call saveNeighborList(nGroupsInRow, q_group) |
| 491 |
> |
#else |
| 492 |
> |
call saveNeighborList(nGroups, q_group) |
| 493 |
> |
#endif |
| 494 |
|
neighborListSize = size(list) |
| 495 |
< |
nlist = 0 |
| 494 |
< |
|
| 495 |
< |
do i = 1, nrow |
| 496 |
< |
point(i) = nlist + 1 |
| 497 |
< |
|
| 498 |
< |
prepair_inner: do j = 1, ncol |
| 499 |
< |
|
| 500 |
< |
if (skipThisPair(i,j)) cycle prepair_inner |
| 501 |
< |
|
| 502 |
< |
if (SIM_uses_molecular_cutoffs) then |
| 503 |
< |
call get_interatomic_vector(qcom_Row(:,i), qcom_Col(:,j), & |
| 504 |
< |
dc, rcijsq) |
| 505 |
< |
else |
| 506 |
< |
call get_interatomic_vector(q_Row(:,i), q_Col(:,j), & |
| 507 |
< |
dc, rcijsq) |
| 508 |
< |
endif |
| 509 |
< |
|
| 510 |
< |
if (rcijsq < rlistsq) then |
| 511 |
< |
|
| 512 |
< |
nlist = nlist + 1 |
| 513 |
< |
|
| 514 |
< |
if (nlist > neighborListSize) then |
| 515 |
< |
call expandNeighborList(nlocal, listerror) |
| 516 |
< |
if (listerror /= 0) then |
| 517 |
< |
error = -1 |
| 518 |
< |
write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
| 519 |
< |
return |
| 520 |
< |
end if |
| 521 |
< |
neighborListSize = size(list) |
| 522 |
< |
endif |
| 523 |
< |
|
| 524 |
< |
list(nlist) = j |
| 525 |
< |
|
| 526 |
< |
if (SIM_uses_molecular_cutoffs) then |
| 527 |
< |
! since the simulation distances were in molecular COMs: |
| 528 |
< |
call get_interatomic_vector(q_Row(:,i), q_Col(:,j), & |
| 529 |
< |
d, rijsq) |
| 530 |
< |
else |
| 531 |
< |
d(1:3) = dc(1:3) |
| 532 |
< |
rijsq = rcijsq |
| 533 |
< |
endif |
| 534 |
< |
|
| 535 |
< |
call do_prepair(i, j, rijsq, d, rcijsq, dc, & |
| 536 |
< |
do_pot, do_stress, u_l, A, f, t, pot_local) |
| 537 |
< |
endif |
| 538 |
< |
enddo prepair_inner |
| 539 |
< |
enddo |
| 540 |
< |
|
| 541 |
< |
point(nrow + 1) = nlist + 1 |
| 542 |
< |
|
| 543 |
< |
else !! (of update_check) |
| 544 |
< |
|
| 545 |
< |
! use the list to find the neighbors |
| 546 |
< |
do i = 1, nrow |
| 547 |
< |
JBEG = POINT(i) |
| 548 |
< |
JEND = POINT(i+1) - 1 |
| 549 |
< |
! check thiat molecule i has neighbors |
| 550 |
< |
if (jbeg .le. jend) then |
| 551 |
< |
|
| 552 |
< |
do jnab = jbeg, jend |
| 553 |
< |
j = list(jnab) |
| 554 |
< |
|
| 555 |
< |
call get_interatomic_vector(q_Row(:,i), q_Col(:,j), & |
| 556 |
< |
d, rijsq) |
| 557 |
< |
if (SIM_uses_molecular_cutoffs) then |
| 558 |
< |
call get_interatomic_vector(qcom_Row(:,i),qcom_Col(:,j),& |
| 559 |
< |
dc, rcijsq) |
| 560 |
< |
else |
| 561 |
< |
dc(1:3) = d(1:3) |
| 562 |
< |
rcijsq = rijsq |
| 563 |
< |
endif |
| 564 |
< |
|
| 565 |
< |
call do_prepair(i, j, rijsq, d, rcijsq, dc, & |
| 566 |
< |
do_pot, do_stress, u_l, A, f, t, pot_local) |
| 567 |
< |
|
| 568 |
< |
enddo |
| 569 |
< |
endif |
| 570 |
< |
enddo |
| 495 |
> |
nlist = 0 |
| 496 |
|
endif |
| 497 |
|
|
| 498 |
+ |
istart = 1 |
| 499 |
+ |
#ifdef IS_MPI |
| 500 |
+ |
iend = nGroupsInRow |
| 501 |
|
#else |
| 502 |
< |
|
| 503 |
< |
if (update_nlist) then |
| 502 |
> |
iend = nGroups - 1 |
| 503 |
> |
#endif |
| 504 |
> |
outer: do i = istart, iend |
| 505 |
|
|
| 506 |
< |
! save current configuration, contruct neighbor list, |
| 578 |
< |
! and calculate forces |
| 579 |
< |
call saveNeighborList(natoms, q) |
| 506 |
> |
if (update_nlist) point(i) = nlist + 1 |
| 507 |
|
|
| 508 |
< |
neighborListSize = size(list) |
| 508 |
> |
n_in_i = groupStartRow(i+1) - groupStartRow(i) |
| 509 |
|
|
| 510 |
< |
nlist = 0 |
| 510 |
> |
if (update_nlist) then |
| 511 |
> |
#ifdef IS_MPI |
| 512 |
> |
jstart = 1 |
| 513 |
> |
jend = nGroupsInCol |
| 514 |
> |
#else |
| 515 |
> |
jstart = i+1 |
| 516 |
> |
jend = nGroups |
| 517 |
> |
#endif |
| 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 i = 1, natoms-1 |
| 526 |
< |
point(i) = nlist + 1 |
| 527 |
< |
|
| 528 |
< |
prepair_inner: do j = i+1, natoms |
| 529 |
< |
|
| 530 |
< |
if (skipThisPair(i,j)) cycle prepair_inner |
| 531 |
< |
|
| 532 |
< |
if (SIM_uses_molecular_cutoffs) then |
| 533 |
< |
call get_interatomic_vector(qcom(:,i), qcom(:,j), & |
| 534 |
< |
dc, rcijsq) |
| 535 |
< |
else |
| 536 |
< |
call get_interatomic_vector(q(:,i), q(:,j), dc, rcijsq) |
| 537 |
< |
endif |
| 538 |
< |
|
| 539 |
< |
if (rcijsq < rlistsq) then |
| 540 |
< |
|
| 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) |
| 535 |
> |
#else |
| 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(natoms, 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." |
| 556 |
|
endif |
| 557 |
|
|
| 558 |
|
list(nlist) = j |
| 614 |
– |
|
| 615 |
– |
|
| 616 |
– |
if (SIM_uses_molecular_cutoffs) then |
| 617 |
– |
! since the simulation distances were in molecular COMs: |
| 618 |
– |
call get_interatomic_vector(q(:,i), q(:,j), & |
| 619 |
– |
d, rijsq) |
| 620 |
– |
else |
| 621 |
– |
dc(1:3) = d(1:3) |
| 622 |
– |
rcijsq = rijsq |
| 623 |
– |
endif |
| 624 |
– |
|
| 625 |
– |
call do_prepair(i, j, rijsq, d, rcijsq, dc, & |
| 626 |
– |
do_pot, do_stress, u_l, A, f, t, pot) |
| 627 |
– |
|
| 559 |
|
endif |
| 629 |
– |
enddo prepair_inner |
| 630 |
– |
enddo |
| 631 |
– |
|
| 632 |
– |
point(natoms) = nlist + 1 |
| 633 |
– |
|
| 634 |
– |
else !! (update) |
| 635 |
– |
|
| 636 |
– |
! use the list to find the neighbors |
| 637 |
– |
do i = 1, natoms-1 |
| 638 |
– |
JBEG = POINT(i) |
| 639 |
– |
JEND = POINT(i+1) - 1 |
| 640 |
– |
! check thiat molecule i has neighbors |
| 641 |
– |
if (jbeg .le. jend) then |
| 560 |
|
|
| 561 |
< |
do jnab = jbeg, jend |
| 562 |
< |
j = list(jnab) |
| 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_interatomic_vector(q(:,i), q(:,j), d, rijsq) |
| 574 |
< |
if (SIM_uses_molecular_cutoffs) then |
| 575 |
< |
call get_interatomic_vector(qcom(:,i), qcom(:,j), & |
| 576 |
< |
dc, rcijsq) |
| 577 |
< |
else |
| 578 |
< |
dc(1:3) = d(1:3) |
| 579 |
< |
rcijsq = rijsq |
| 573 |
> |
atom1 = groupListRow(ia) |
| 574 |
> |
|
| 575 |
> |
inner: do jb = groupStartCol(j), groupStartCol(j+1)-1 |
| 576 |
> |
|
| 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) |
| 588 |
> |
#else |
| 589 |
> |
call get_interatomic_vector(q(:,atom1), & |
| 590 |
> |
q(:,atom2), d_atm, ratmsq) |
| 591 |
> |
#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, & |
| 597 |
> |
u_l, A, f, t, pot_local) |
| 598 |
> |
#else |
| 599 |
> |
call do_prepair(atom1, atom2, ratmsq, d_atm, sw, & |
| 600 |
> |
rgrpsq, d_grp, do_pot, do_stress, & |
| 601 |
> |
u_l, A, f, t, pot) |
| 602 |
> |
#endif |
| 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 |
> |
call do_pair(atom1, atom2, ratmsq, d_atm, sw, & |
| 610 |
> |
do_pot, & |
| 611 |
> |
u_l, A, f, t, pot, vpair, fpair) |
| 612 |
> |
#endif |
| 613 |
> |
vij = vij + vpair |
| 614 |
> |
fij(1:3) = fij(1:3) + fpair(1:3) |
| 615 |
> |
endif |
| 616 |
> |
enddo inner |
| 617 |
> |
enddo |
| 618 |
> |
|
| 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 |
> |
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 |
> |
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 |
> |
do jb=groupStartCol(j), groupStartCol(j+1)-1 |
| 641 |
> |
atom2=groupListCol(jb) |
| 642 |
> |
mf = mfactCol(atom2) |
| 643 |
> |
#ifdef IS_MPI |
| 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 |
> |
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 |
> |
enddo |
| 653 |
|
endif |
| 654 |
|
|
| 655 |
< |
call do_prepair(i, j, rijsq, d, rcijsq, dc, & |
| 656 |
< |
do_pot, do_stress, u_l, A, f, t, pot) |
| 657 |
< |
|
| 658 |
< |
enddo |
| 659 |
< |
endif |
| 655 |
> |
if (do_stress) call add_stress_tensor(d_grp, fij) |
| 656 |
> |
endif |
| 657 |
> |
end if |
| 658 |
|
enddo |
| 659 |
< |
endif |
| 662 |
< |
#endif |
| 663 |
< |
!! Do rest of preforce calculations |
| 664 |
< |
!! do necessary preforce calculations |
| 665 |
< |
call do_preforce(nlocal,pot) |
| 666 |
< |
! we have already updated the neighbor list set it to false... |
| 667 |
< |
update_nlist = .false. |
| 668 |
< |
else |
| 669 |
< |
!! See if we need to update neighbor lists for non pre-pair |
| 670 |
< |
call checkNeighborList(nlocal, q, listSkin, update_nlist) |
| 671 |
< |
endif |
| 672 |
< |
|
| 673 |
< |
!---------------------------------MAIN Pair LOOP->>>>>>>>>>>>> |
| 674 |
< |
|
| 675 |
< |
#ifdef IS_MPI |
| 676 |
< |
|
| 677 |
< |
if (update_nlist) then |
| 678 |
< |
!! save current configuration, construct neighbor list, |
| 679 |
< |
!! and calculate forces |
| 680 |
< |
call saveNeighborList(nlocal, q) |
| 659 |
> |
enddo outer |
| 660 |
|
|
| 661 |
< |
neighborListSize = size(list) |
| 662 |
< |
nlist = 0 |
| 663 |
< |
|
| 664 |
< |
do i = 1, nrow |
| 665 |
< |
|
| 666 |
< |
point(i) = nlist + 1 |
| 667 |
< |
|
| 668 |
< |
inner: do j = 1, ncol |
| 669 |
< |
|
| 670 |
< |
if (skipThisPair(i,j)) cycle inner |
| 671 |
< |
|
| 693 |
< |
if (SIM_uses_molecular_cutoffs) then |
| 694 |
< |
call get_interatomic_vector(qcom_Row(:,i), qcom_Col(:,j), & |
| 695 |
< |
dc, rcijsq) |
| 696 |
< |
else |
| 697 |
< |
call get_interatomic_vector(q_Row(:,i), q_Col(:,j), & |
| 698 |
< |
dc, rcijsq) |
| 699 |
< |
endif |
| 700 |
< |
|
| 701 |
< |
if (rcijsq < rlistsq) then |
| 702 |
< |
|
| 703 |
< |
nlist = nlist + 1 |
| 704 |
< |
|
| 705 |
< |
if (nlist > neighborListSize) then |
| 706 |
< |
call expandNeighborList(nlocal, 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 |
< |
if (SIM_uses_molecular_cutoffs) then |
| 718 |
< |
call get_interatomic_vector(q_Row(:,i), q_Col(:,j), & |
| 719 |
< |
d, rijsq) |
| 720 |
< |
else |
| 721 |
< |
d(1:3) = dc(1:3) |
| 722 |
< |
rijsq = rcijsq |
| 723 |
< |
endif |
| 724 |
< |
|
| 725 |
< |
call do_pair(i, j, rijsq, d, rcijsq, dc, mfact, & |
| 726 |
< |
do_pot, do_stress, u_l, A, f, t, pot_local) |
| 727 |
< |
|
| 728 |
< |
endif |
| 729 |
< |
enddo inner |
| 730 |
< |
enddo |
| 731 |
< |
|
| 732 |
< |
point(nrow + 1) = nlist + 1 |
| 733 |
< |
|
| 734 |
< |
else !! (of update_check) |
| 735 |
< |
|
| 736 |
< |
! use the list to find the neighbors |
| 737 |
< |
do i = 1, nrow |
| 738 |
< |
JBEG = POINT(i) |
| 739 |
< |
JEND = POINT(i+1) - 1 |
| 740 |
< |
! check thiat molecule i has neighbors |
| 741 |
< |
if (jbeg .le. jend) then |
| 742 |
< |
|
| 743 |
< |
do jnab = jbeg, jend |
| 744 |
< |
j = list(jnab) |
| 745 |
< |
|
| 746 |
< |
call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq) |
| 747 |
< |
if (SIM_uses_molecular_cutoffs) then |
| 748 |
< |
call get_interatomic_vector(qcom_Row(:,i), qcom_Col(:,j), & |
| 749 |
< |
dc, rcijsq) |
| 750 |
< |
else |
| 751 |
< |
dc(1:3) = d(1:3) |
| 752 |
< |
rcijsq = rijsq |
| 753 |
< |
endif |
| 754 |
< |
|
| 755 |
< |
call do_pair(i, j, rijsq, d, rcijsq, dc, mfact, & |
| 756 |
< |
do_pot, do_stress, u_l, A, f, t, pot_local) |
| 757 |
< |
|
| 758 |
< |
enddo |
| 661 |
> |
if (update_nlist) then |
| 662 |
> |
#ifdef IS_MPI |
| 663 |
> |
point(nGroupsInRow + 1) = nlist + 1 |
| 664 |
> |
#else |
| 665 |
> |
point(nGroups) = nlist + 1 |
| 666 |
> |
#endif |
| 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 |
< |
enddo |
| 761 |
< |
endif |
| 762 |
< |
|
| 763 |
< |
#else |
| 764 |
< |
|
| 765 |
< |
if (update_nlist) then |
| 766 |
< |
|
| 767 |
< |
! save current configuration, contruct neighbor list, |
| 768 |
< |
! and calculate forces |
| 769 |
< |
call saveNeighborList(natoms, q) |
| 770 |
< |
|
| 771 |
< |
neighborListSize = size(list) |
| 772 |
< |
|
| 773 |
< |
nlist = 0 |
| 774 |
< |
|
| 775 |
< |
do i = 1, natoms-1 |
| 776 |
< |
point(i) = nlist + 1 |
| 777 |
< |
|
| 778 |
< |
inner: do j = i+1, natoms |
| 673 |
> |
endif |
| 674 |
|
|
| 675 |
< |
if (skipThisPair(i,j)) cycle inner |
| 676 |
< |
|
| 677 |
< |
if (SIM_uses_molecular_cutoffs) then |
| 783 |
< |
call get_interatomic_vector(qcom(:,i), qcom(:,j), & |
| 784 |
< |
dc, rcijsq) |
| 785 |
< |
else |
| 786 |
< |
call get_interatomic_vector(q(:,i), q(:,j), & |
| 787 |
< |
dc, rcijsq) |
| 788 |
< |
endif |
| 789 |
< |
|
| 790 |
< |
if (rcijsq < rlistsq) then |
| 791 |
< |
|
| 792 |
< |
nlist = nlist + 1 |
| 793 |
< |
|
| 794 |
< |
if (nlist > neighborListSize) then |
| 795 |
< |
call expandNeighborList(natoms, listerror) |
| 796 |
< |
if (listerror /= 0) then |
| 797 |
< |
error = -1 |
| 798 |
< |
write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
| 799 |
< |
return |
| 800 |
< |
end if |
| 801 |
< |
neighborListSize = size(list) |
| 802 |
< |
endif |
| 803 |
< |
|
| 804 |
< |
list(nlist) = j |
| 805 |
< |
|
| 806 |
< |
if (SIM_uses_molecular_cutoffs) then |
| 807 |
< |
call get_interatomic_vector(q(:,i), q(:,j), & |
| 808 |
< |
d, rijsq) |
| 809 |
< |
else |
| 810 |
< |
d(1:3) = dc(1:3) |
| 811 |
< |
rijsq = rcijsq |
| 812 |
< |
endif |
| 813 |
< |
|
| 814 |
< |
call do_pair(i, j, rijsq, d, rcijsq, dc, mfact, & |
| 815 |
< |
do_pot, do_stress, u_l, A, f, t, pot) |
| 816 |
< |
|
| 817 |
< |
endif |
| 818 |
< |
enddo inner |
| 819 |
< |
enddo |
| 675 |
> |
if (loop .eq. PREPAIR_LOOP) then |
| 676 |
> |
call do_preforce(nlocal, pot) |
| 677 |
> |
endif |
| 678 |
|
|
| 679 |
< |
point(natoms) = nlist + 1 |
| 822 |
< |
|
| 823 |
< |
else !! (update) |
| 824 |
< |
|
| 825 |
< |
! use the list to find the neighbors |
| 826 |
< |
do i = 1, natoms-1 |
| 827 |
< |
JBEG = POINT(i) |
| 828 |
< |
JEND = POINT(i+1) - 1 |
| 829 |
< |
! check thiat molecule i has neighbors |
| 830 |
< |
if (jbeg .le. jend) then |
| 831 |
< |
|
| 832 |
< |
do jnab = jbeg, jend |
| 833 |
< |
j = list(jnab) |
| 834 |
< |
|
| 835 |
< |
|
| 836 |
< |
call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) |
| 837 |
< |
if (SIM_uses_molecular_cutoffs) then |
| 838 |
< |
call get_interatomic_vector(qcom(:,i), qcom(:,j), & |
| 839 |
< |
dc, rcijsq) |
| 840 |
< |
else |
| 841 |
< |
dc(1:3) = d(1:3) |
| 842 |
< |
rcijsq = rijsq |
| 843 |
< |
endif |
| 844 |
< |
|
| 845 |
< |
call do_pair(i, j, rijsq, d, rcijsq, dc, mfact, & |
| 846 |
< |
do_pot, do_stress, u_l, A, f, t, pot) |
| 847 |
< |
|
| 848 |
< |
enddo |
| 849 |
< |
endif |
| 850 |
< |
enddo |
| 851 |
< |
endif |
| 679 |
> |
enddo |
| 680 |
|
|
| 853 |
– |
#endif |
| 854 |
– |
|
| 855 |
– |
! phew, done with main loop. |
| 856 |
– |
|
| 681 |
|
!! Do timing |
| 682 |
|
#ifdef PROFILE |
| 683 |
|
call cpu_time(forceTimeFinal) |
| 684 |
|
forceTime = forceTime + forceTimeFinal - forceTimeInitial |
| 685 |
< |
#endif |
| 685 |
> |
#endif |
| 686 |
|
|
| 863 |
– |
|
| 687 |
|
#ifdef IS_MPI |
| 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 |
| 732 |
< |
|
| 732 |
> |
|
| 733 |
|
endif |
| 734 |
|
#endif |
| 735 |
|
|
| 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 |
< |
|
| 980 |
< |
|
| 802 |
> |
|
| 803 |
|
end subroutine do_force_loop |
| 804 |
|
|
| 805 |
< |
subroutine do_pair(i, j, rijsq, d, rcijsq, dc, mfact, do_pot, do_stress, & |
| 806 |
< |
u_l, A, f, t, pot) |
| 805 |
> |
subroutine do_pair(i, j, rijsq, d, sw, do_pot, & |
| 806 |
> |
u_l, A, f, t, pot, vpair, fpair) |
| 807 |
|
|
| 808 |
< |
real( kind = dp ) :: pot |
| 808 |
> |
real( kind = dp ) :: pot, vpair, sw |
| 809 |
> |
real( kind = dp ), dimension(3) :: fpair |
| 810 |
|
real( kind = dp ), dimension(nLocal) :: mfact |
| 811 |
|
real( kind = dp ), dimension(3,nLocal) :: u_l |
| 812 |
|
real( kind = dp ), dimension(9,nLocal) :: A |
| 813 |
|
real( kind = dp ), dimension(3,nLocal) :: f |
| 814 |
|
real( kind = dp ), dimension(3,nLocal) :: t |
| 815 |
|
|
| 816 |
< |
logical, intent(inout) :: do_pot, do_stress |
| 816 |
> |
logical, intent(inout) :: do_pot |
| 817 |
|
integer, intent(in) :: i, j |
| 818 |
< |
real ( kind = dp ), intent(inout) :: rijsq, rcijsq |
| 819 |
< |
real ( kind = dp ) :: r, rc |
| 820 |
< |
real ( kind = dp ), intent(inout) :: d(3), dc(3) |
| 818 |
> |
real ( kind = dp ), intent(inout) :: rijsq |
| 819 |
> |
real ( kind = dp ) :: r |
| 820 |
> |
real ( kind = dp ), intent(inout) :: d(3) |
| 821 |
|
integer :: me_i, me_j |
| 822 |
|
|
| 823 |
|
r = sqrt(rijsq) |
| 824 |
< |
if (SIM_uses_molecular_cutoffs) then |
| 825 |
< |
rc = sqrt(rcijsq) |
| 1003 |
< |
else |
| 1004 |
< |
rc = r |
| 1005 |
< |
endif |
| 824 |
> |
vpair = 0.0d0 |
| 825 |
> |
fpair(1:3) = 0.0d0 |
| 826 |
|
|
| 1007 |
– |
|
| 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) |
| 838 |
|
if (FF_uses_LJ .and. SIM_uses_LJ) then |
| 839 |
|
|
| 840 |
|
if ( PropertyMap(me_i)%is_LJ .and. PropertyMap(me_j)%is_LJ ) then |
| 841 |
< |
call do_lj_pair(i, j, d, r, rijsq, pot, f, do_pot, do_stress) |
| 841 |
> |
!write(*,*) 'calling lj with' |
| 842 |
> |
!write(*,*) i, j, r, rijsq |
| 843 |
> |
!write(*,'(3es12.3)') d(1), d(2), d(3) |
| 844 |
> |
!write(*,'(3es12.3)') sw, vpair, pot |
| 845 |
> |
!write(*,*) |
| 846 |
> |
|
| 847 |
> |
call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot) |
| 848 |
|
endif |
| 849 |
|
|
| 850 |
|
endif |
| 852 |
|
if (FF_uses_charges .and. SIM_uses_charges) then |
| 853 |
|
|
| 854 |
|
if (PropertyMap(me_i)%is_Charge .and. PropertyMap(me_j)%is_Charge) then |
| 855 |
< |
call do_charge_pair(i, j, d, r, rijsq, dc, rc, rcijsq, mfact, & |
| 1031 |
< |
pot, f, do_pot, do_stress, SIM_uses_molecular_cutoffs) |
| 855 |
> |
call do_charge_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot) |
| 856 |
|
endif |
| 857 |
|
|
| 858 |
|
endif |
| 860 |
|
if (FF_uses_dipoles .and. SIM_uses_dipoles) then |
| 861 |
|
|
| 862 |
|
if ( PropertyMap(me_i)%is_DP .and. PropertyMap(me_j)%is_DP) then |
| 863 |
< |
call do_dipole_pair(i, j, d, r, rijsq, pot, u_l, f, t, & |
| 864 |
< |
do_pot, do_stress) |
| 863 |
> |
call do_dipole_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, u_l, f, t, & |
| 864 |
> |
do_pot) |
| 865 |
|
if (FF_uses_RF .and. SIM_uses_RF) then |
| 866 |
< |
call accumulate_rf(i, j, r, u_l) |
| 867 |
< |
call rf_correct_forces(i, j, d, r, u_l, f, do_stress) |
| 866 |
> |
call accumulate_rf(i, j, r, u_l, sw) |
| 867 |
> |
call rf_correct_forces(i, j, d, r, u_l, sw, f, fpair) |
| 868 |
|
endif |
| 869 |
|
endif |
| 870 |
|
|
| 873 |
|
if (FF_uses_Sticky .and. SIM_uses_sticky) then |
| 874 |
|
|
| 875 |
|
if ( PropertyMap(me_i)%is_Sticky .and. PropertyMap(me_j)%is_Sticky) then |
| 876 |
< |
call do_sticky_pair(i, j, d, r, rijsq, A, pot, f, t, & |
| 877 |
< |
do_pot, do_stress) |
| 876 |
> |
call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, A, f, t, & |
| 877 |
> |
do_pot) |
| 878 |
|
endif |
| 879 |
|
|
| 880 |
|
endif |
| 883 |
|
if (FF_uses_GB .and. SIM_uses_GB) then |
| 884 |
|
|
| 885 |
|
if ( PropertyMap(me_i)%is_GB .and. PropertyMap(me_j)%is_GB) then |
| 886 |
< |
call do_gb_pair(i, j, d, r, rijsq, u_l, pot, f, t, & |
| 887 |
< |
do_pot, do_stress) |
| 886 |
> |
call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, u_l, f, t, & |
| 887 |
> |
do_pot) |
| 888 |
|
endif |
| 889 |
|
|
| 890 |
|
endif |
| 892 |
|
if (FF_uses_EAM .and. SIM_uses_EAM) then |
| 893 |
|
|
| 894 |
|
if ( PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) then |
| 895 |
< |
call do_eam_pair(i, j, d, r, rijsq, pot, f, do_pot, do_stress) |
| 895 |
> |
call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, & |
| 896 |
> |
do_pot) |
| 897 |
|
endif |
| 898 |
|
|
| 899 |
|
endif |
| 900 |
< |
|
| 900 |
> |
|
| 901 |
|
end subroutine do_pair |
| 902 |
|
|
| 903 |
< |
|
| 1079 |
< |
|
| 1080 |
< |
subroutine do_prepair(i, j, rijsq, d, rcijsq, dc, & |
| 903 |
> |
subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, & |
| 904 |
|
do_pot, do_stress, u_l, A, f, t, pot) |
| 905 |
< |
real( kind = dp ) :: pot |
| 905 |
> |
|
| 906 |
> |
real( kind = dp ) :: pot, sw |
| 907 |
|
real( kind = dp ), dimension(3,nLocal) :: u_l |
| 908 |
|
real (kind=dp), dimension(9,nLocal) :: A |
| 909 |
|
real (kind=dp), dimension(3,nLocal) :: f |
| 929 |
|
|
| 930 |
|
|
| 931 |
|
#ifdef IS_MPI |
| 932 |
< |
if (tagRow(i) .eq. tagColumn(j)) then |
| 933 |
< |
write(0,*) 'do_pair 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) |
| 942 |
|
me_j = atid(j) |
| 943 |
|
|
| 944 |
|
#endif |
| 945 |
< |
|
| 945 |
> |
|
| 946 |
|
if (FF_uses_EAM .and. SIM_uses_EAM) then |
| 947 |
< |
|
| 947 |
> |
|
| 948 |
|
if (PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) & |
| 949 |
|
call calc_EAM_prepair_rho(i, j, d, r, rijsq ) |
| 950 |
< |
|
| 950 |
> |
|
| 951 |
|
endif |
| 952 |
|
|
| 953 |
|
end subroutine do_prepair |
| 954 |
< |
|
| 955 |
< |
|
| 1132 |
< |
|
| 1133 |
< |
|
| 954 |
> |
|
| 955 |
> |
|
| 956 |
|
subroutine do_preforce(nlocal,pot) |
| 957 |
|
integer :: nlocal |
| 958 |
|
real( kind = dp ) :: pot |
| 1023 |
|
q_Row = 0.0_dp |
| 1024 |
|
q_Col = 0.0_dp |
| 1025 |
|
|
| 1026 |
< |
qcom_Row = 0.0_dp |
| 1027 |
< |
qcom_Col = 0.0_dp |
| 1026 |
> |
q_group_Row = 0.0_dp |
| 1027 |
> |
q_group_Col = 0.0_dp |
| 1028 |
|
|
| 1029 |
|
u_l_Row = 0.0_dp |
| 1030 |
|
u_l_Col = 0.0_dp |
| 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 |
| 1131 |
|
endif |
| 1132 |
|
enddo |
| 1133 |
|
|
| 1134 |
< |
do i = 1, nExcludes_local |
| 1135 |
< |
if (excludesLocal(1,i) == unique_id_1) then |
| 1136 |
< |
if (excludesLocal(2,i) == unique_id_2) then |
| 1137 |
< |
skip_it = .true. |
| 1316 |
< |
return |
| 1317 |
< |
endif |
| 1318 |
< |
else |
| 1319 |
< |
if (excludesLocal(1,i) == unique_id_2) then |
| 1320 |
< |
if (excludesLocal(2,i) == unique_id_1) then |
| 1321 |
< |
skip_it = .true. |
| 1322 |
< |
return |
| 1323 |
< |
endif |
| 1324 |
< |
endif |
| 1134 |
> |
do i = 1, nSkipsForAtom(unique_id_1) |
| 1135 |
> |
if (skipsForAtom(unique_id_1, i) .eq. unique_id_2) then |
| 1136 |
> |
skip_it = .true. |
| 1137 |
> |
return |
| 1138 |
|
endif |
| 1139 |
|
end do |
| 1140 |
|
|
| 1165 |
|
#endif |
| 1166 |
|
|
| 1167 |
|
!! This cleans componets of force arrays belonging only to fortran |
| 1168 |
+ |
|
| 1169 |
+ |
subroutine add_stress_tensor(dpair, fpair) |
| 1170 |
+ |
|
| 1171 |
+ |
real( kind = dp ), dimension(3), intent(in) :: dpair, fpair |
| 1172 |
+ |
|
| 1173 |
+ |
! because the d vector is the rj - ri vector, and |
| 1174 |
+ |
! because fx, fy, fz are the force on atom i, we need a |
| 1175 |
+ |
! negative sign here: |
| 1176 |
+ |
|
| 1177 |
+ |
tau_Temp(1) = tau_Temp(1) - dpair(1) * fpair(1) |
| 1178 |
+ |
tau_Temp(2) = tau_Temp(2) - dpair(1) * fpair(2) |
| 1179 |
+ |
tau_Temp(3) = tau_Temp(3) - dpair(1) * fpair(3) |
| 1180 |
+ |
tau_Temp(4) = tau_Temp(4) - dpair(2) * fpair(1) |
| 1181 |
+ |
tau_Temp(5) = tau_Temp(5) - dpair(2) * fpair(2) |
| 1182 |
+ |
tau_Temp(6) = tau_Temp(6) - dpair(2) * fpair(3) |
| 1183 |
+ |
tau_Temp(7) = tau_Temp(7) - dpair(3) * fpair(1) |
| 1184 |
+ |
tau_Temp(8) = tau_Temp(8) - dpair(3) * fpair(2) |
| 1185 |
+ |
tau_Temp(9) = tau_Temp(9) - dpair(3) * fpair(3) |
| 1186 |
+ |
|
| 1187 |
+ |
!write(*,'(6es12.3)') fpair(1:3), tau_Temp(1), tau_Temp(5), tau_temp(9) |
| 1188 |
+ |
virial_Temp = virial_Temp + & |
| 1189 |
+ |
(tau_Temp(1) + tau_Temp(5) + tau_Temp(9)) |
| 1190 |
+ |
|
| 1191 |
+ |
end subroutine add_stress_tensor |
| 1192 |
|
|
| 1193 |
|
end module do_Forces |
| 1194 |
+ |
|
