| 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 1.2 2003-03-21 22:11:50 chuckv Exp $, $Date: 2003-03-21 22:11:50 $, $Name: not supported by cvs2svn $, $Revision: 1.2 $ |
| 7 |
> |
!! @version $Id: do_Forces.F90,v 1.17 2003-07-02 21:26:55 mmeineke Exp $, $Date: 2003-07-02 21:26:55 $, $Name: not supported by cvs2svn $, $Revision: 1.17 $ |
| 8 |
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| 9 |
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module do_Forces |
| 10 |
|
use force_globals |
| 140 |
|
|
| 141 |
|
if (FF_uses_GB .and. FF_uses_LJ) then |
| 142 |
|
endif |
| 143 |
+ |
if (.not. do_forces_initialized) then |
| 144 |
+ |
!! Create neighbor lists |
| 145 |
+ |
call expandNeighborList(getNlocal(), my_status) |
| 146 |
+ |
if (my_Status /= 0) then |
| 147 |
+ |
write(default_error,*) "SimSetup: ExpandNeighborList returned error." |
| 148 |
+ |
thisStat = -1 |
| 149 |
+ |
return |
| 150 |
+ |
endif |
| 151 |
+ |
endif |
| 152 |
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|
| 144 |
– |
|
| 153 |
|
do_forces_initialized = .true. |
| 154 |
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|
| 155 |
|
end subroutine init_FF |
| 175 |
|
logical ( kind = 2) :: do_pot_c, do_stress_c |
| 176 |
|
logical :: do_pot |
| 177 |
|
logical :: do_stress |
| 178 |
< |
#ifdef IS_MPI |
| 178 |
> |
#ifdef IS_MPI |
| 179 |
|
real( kind = DP ) :: pot_local |
| 180 |
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integer :: nrow |
| 181 |
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integer :: ncol |
| 197 |
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!! initialize local variables |
| 198 |
|
|
| 199 |
|
#ifdef IS_MPI |
| 200 |
+ |
pot_local = 0.0_dp |
| 201 |
|
nlocal = getNlocal() |
| 202 |
|
nrow = getNrow(plan_row) |
| 203 |
|
ncol = getNcol(plan_col) |
| 205 |
|
nlocal = getNlocal() |
| 206 |
|
natoms = nlocal |
| 207 |
|
#endif |
| 208 |
< |
|
| 208 |
> |
|
| 209 |
|
call getRcut(rcut,rc2=rcutsq) |
| 210 |
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call getRlist(rlist,rlistsq) |
| 211 |
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|
| 254 |
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|
| 255 |
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!! save current configuration, construct neighbor list, |
| 256 |
|
!! and calculate forces |
| 257 |
< |
call saveNeighborList(q) |
| 257 |
> |
call saveNeighborList(nlocal, q) |
| 258 |
|
|
| 259 |
|
neighborListSize = size(list) |
| 260 |
|
nlist = 0 |
| 286 |
|
|
| 287 |
|
if (rijsq < rcutsq) then |
| 288 |
|
call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
| 289 |
< |
u_l, A, f, t,pot) |
| 289 |
> |
u_l, A, f, t, pot_local) |
| 290 |
|
endif |
| 291 |
|
endif |
| 292 |
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enddo inner |
| 308 |
|
|
| 309 |
|
call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq) |
| 310 |
|
call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
| 311 |
< |
u_l, A, f, t,pot) |
| 311 |
> |
u_l, A, f, t, pot_local) |
| 312 |
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|
| 313 |
|
enddo |
| 314 |
|
endif |
| 321 |
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|
| 322 |
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! save current configuration, contruct neighbor list, |
| 323 |
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! and calculate forces |
| 324 |
< |
call saveNeighborList(q) |
| 324 |
> |
call saveNeighborList(natoms, q) |
| 325 |
|
|
| 326 |
|
neighborListSize = size(list) |
| 327 |
|
|
| 355 |
|
|
| 356 |
|
if (rijsq < rcutsq) then |
| 357 |
|
call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
| 358 |
< |
u_l, A, f, t,pot) |
| 358 |
> |
u_l, A, f, t, pot) |
| 359 |
|
endif |
| 360 |
|
endif |
| 361 |
|
enddo inner |
| 377 |
|
|
| 378 |
|
call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) |
| 379 |
|
call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
| 380 |
< |
u_l, A, f, t,pot) |
| 380 |
> |
u_l, A, f, t, pot) |
| 381 |
|
|
| 382 |
|
enddo |
| 383 |
|
endif |
| 390 |
|
|
| 391 |
|
#ifdef IS_MPI |
| 392 |
|
!!distribute forces |
| 393 |
< |
|
| 394 |
< |
call scatter(f_Row,f,plan_row3d) |
| 393 |
> |
|
| 394 |
> |
f_temp = 0.0_dp |
| 395 |
> |
call scatter(f_Row,f_temp,plan_row3d) |
| 396 |
> |
do i = 1,nlocal |
| 397 |
> |
f(1:3,i) = f(1:3,i) + f_temp(1:3,i) |
| 398 |
> |
end do |
| 399 |
> |
|
| 400 |
> |
f_temp = 0.0_dp |
| 401 |
|
call scatter(f_Col,f_temp,plan_col3d) |
| 402 |
|
do i = 1,nlocal |
| 403 |
|
f(1:3,i) = f(1:3,i) + f_temp(1:3,i) |
| 404 |
|
end do |
| 405 |
|
|
| 406 |
|
if (FF_UsesDirectionalAtoms() .and. SimUsesDirectionalAtoms()) then |
| 407 |
< |
call scatter(t_Row,t,plan_row3d) |
| 407 |
> |
t_temp = 0.0_dp |
| 408 |
> |
call scatter(t_Row,t_temp,plan_row3d) |
| 409 |
> |
do i = 1,nlocal |
| 410 |
> |
t(1:3,i) = t(1:3,i) + t_temp(1:3,i) |
| 411 |
> |
end do |
| 412 |
> |
t_temp = 0.0_dp |
| 413 |
|
call scatter(t_Col,t_temp,plan_col3d) |
| 414 |
|
|
| 415 |
|
do i = 1,nlocal |
| 420 |
|
if (do_pot) then |
| 421 |
|
! scatter/gather pot_row into the members of my column |
| 422 |
|
call scatter(pot_Row, pot_Temp, plan_row) |
| 423 |
< |
|
| 423 |
> |
|
| 424 |
|
! scatter/gather pot_local into all other procs |
| 425 |
|
! add resultant to get total pot |
| 426 |
|
do i = 1, nlocal |
| 427 |
|
pot_local = pot_local + pot_Temp(i) |
| 428 |
|
enddo |
| 429 |
+ |
|
| 430 |
+ |
pot_Temp = 0.0_DP |
| 431 |
|
|
| 410 |
– |
pot_Temp = 0.0_DP |
| 411 |
– |
|
| 432 |
|
call scatter(pot_Col, pot_Temp, plan_col) |
| 433 |
|
do i = 1, nlocal |
| 434 |
|
pot_local = pot_local + pot_Temp(i) |
| 435 |
|
enddo |
| 436 |
< |
|
| 436 |
> |
|
| 437 |
|
endif |
| 438 |
|
#endif |
| 439 |
|
|
| 481 |
|
#ifdef IS_MPI |
| 482 |
|
|
| 483 |
|
if (do_pot) then |
| 484 |
< |
pot = pot_local |
| 484 |
> |
pot = pot + pot_local |
| 485 |
|
!! we assume the c code will do the allreduce to get the total potential |
| 486 |
|
!! we could do it right here if we needed to... |
| 487 |
|
endif |
| 488 |
|
|
| 489 |
|
if (do_stress) then |
| 490 |
< |
call mpi_allreduce(tau, tau_Temp,9,mpi_double_precision,mpi_sum, & |
| 490 |
> |
call mpi_allreduce(tau_Temp, tau, 9,mpi_double_precision,mpi_sum, & |
| 491 |
|
mpi_comm_world,mpi_err) |
| 492 |
< |
call mpi_allreduce(virial, virial_Temp,1,mpi_double_precision,mpi_sum, & |
| 492 |
> |
call mpi_allreduce(virial_Temp, virial,1,mpi_double_precision,mpi_sum, & |
| 493 |
|
mpi_comm_world,mpi_err) |
| 494 |
|
endif |
| 495 |
|
|
| 504 |
|
|
| 505 |
|
end subroutine do_force_loop |
| 506 |
|
|
| 507 |
< |
subroutine do_pair(i, j, rijsq, d, do_pot, do_stress, u_l, A, f, t,pot) |
| 507 |
> |
subroutine do_pair(i, j, rijsq, d, do_pot, do_stress, u_l, A, f, t, pot) |
| 508 |
|
|
| 509 |
|
real( kind = dp ) :: pot |
| 510 |
< |
real( kind = dp ), dimension(:,:) :: u_l |
| 511 |
< |
real (kind=dp), dimension(:,:) :: A |
| 512 |
< |
real (kind=dp), dimension(:,:) :: f |
| 513 |
< |
real (kind=dp), dimension(:,:) :: t |
| 510 |
> |
real( kind = dp ), dimension(3,getNlocal()) :: u_l |
| 511 |
> |
real (kind=dp), dimension(9,getNlocal()) :: A |
| 512 |
> |
real (kind=dp), dimension(3,getNlocal()) :: f |
| 513 |
> |
real (kind=dp), dimension(3,getNlocal()) :: t |
| 514 |
|
|
| 515 |
|
logical, intent(inout) :: do_pot, do_stress |
| 516 |
|
integer, intent(in) :: i, j |
| 525 |
|
|
| 526 |
|
r = sqrt(rijsq) |
| 527 |
|
|
| 528 |
+ |
|
| 529 |
+ |
|
| 530 |
|
#ifdef IS_MPI |
| 531 |
+ |
if (tagRow(i) .eq. tagColumn(j)) then |
| 532 |
+ |
write(0,*) 'do_pair is doing', i , j, tagRow(i), tagColumn(j) |
| 533 |
+ |
endif |
| 534 |
|
|
| 535 |
|
me_i = atid_row(i) |
| 536 |
|
me_j = atid_col(j) |
| 597 |
|
real (kind = dp), dimension(3) :: q_i |
| 598 |
|
real (kind = dp), dimension(3) :: q_j |
| 599 |
|
real ( kind = dp ), intent(out) :: r_sq |
| 600 |
< |
real( kind = dp ) :: d(3) |
| 601 |
< |
real( kind = dp ) :: d_old(3) |
| 602 |
< |
d(1:3) = q_i(1:3) - q_j(1:3) |
| 603 |
< |
d_old = d |
| 600 |
> |
real( kind = dp ) :: d(3), scaled(3) |
| 601 |
> |
integer i |
| 602 |
> |
|
| 603 |
> |
d(1:3) = q_j(1:3) - q_i(1:3) |
| 604 |
> |
|
| 605 |
|
! Wrap back into periodic box if necessary |
| 606 |
|
if ( SimUsesPBC() ) then |
| 607 |
+ |
|
| 608 |
+ |
if( .not.boxIsOrthorhombic ) then |
| 609 |
+ |
! calc the scaled coordinates. |
| 610 |
+ |
|
| 611 |
+ |
scaled = matmul(HmatInv, d) |
| 612 |
+ |
|
| 613 |
+ |
! wrap the scaled coordinates |
| 614 |
|
|
| 615 |
< |
d(1:3) = d(1:3) - box(1:3) * sign(1.0_dp,d(1:3)) * & |
| 616 |
< |
int(abs(d(1:3)/box(1:3)) + 0.5_dp) |
| 615 |
> |
scaled = scaled - anint(scaled) |
| 616 |
> |
|
| 617 |
|
|
| 618 |
+ |
! calc the wrapped real coordinates from the wrapped scaled |
| 619 |
+ |
! coordinates |
| 620 |
+ |
|
| 621 |
+ |
d = matmul(Hmat,scaled) |
| 622 |
+ |
|
| 623 |
+ |
else |
| 624 |
+ |
! calc the scaled coordinates. |
| 625 |
+ |
|
| 626 |
+ |
do i = 1, 3 |
| 627 |
+ |
scaled(i) = d(i) * HmatInv(i,i) |
| 628 |
+ |
|
| 629 |
+ |
! wrap the scaled coordinates |
| 630 |
+ |
|
| 631 |
+ |
scaled(i) = scaled(i) - anint(scaled(i)) |
| 632 |
+ |
|
| 633 |
+ |
! calc the wrapped real coordinates from the wrapped scaled |
| 634 |
+ |
! coordinates |
| 635 |
+ |
|
| 636 |
+ |
d(i) = scaled(i)*Hmat(i,i) |
| 637 |
+ |
enddo |
| 638 |
+ |
endif |
| 639 |
+ |
|
| 640 |
|
endif |
| 641 |
+ |
|
| 642 |
|
r_sq = dot_product(d,d) |
| 643 |
< |
|
| 643 |
> |
|
| 644 |
|
end subroutine get_interatomic_vector |
| 645 |
< |
|
| 645 |
> |
|
| 646 |
|
subroutine check_initialization(error) |
| 647 |
|
integer, intent(out) :: error |
| 648 |
|
|
| 699 |
|
rf = 0.0_dp |
| 700 |
|
tau_Temp = 0.0_dp |
| 701 |
|
virial_Temp = 0.0_dp |
| 646 |
– |
|
| 702 |
|
end subroutine zero_work_arrays |
| 703 |
|
|
| 704 |
|
function skipThisPair(atom1, atom2) result(skip_it) |
| 742 |
|
#else |
| 743 |
|
unique_id_2 = atom2 |
| 744 |
|
#endif |
| 745 |
< |
|
| 745 |
> |
|
| 746 |
|
#ifdef IS_MPI |
| 747 |
|
!! this situation should only arise in MPI simulations |
| 748 |
|
if (unique_id_1 == unique_id_2) then |
| 752 |
|
|
| 753 |
|
!! this prevents us from doing the pair on multiple processors |
| 754 |
|
if (unique_id_1 < unique_id_2) then |
| 755 |
< |
if (mod(unique_id_1 + unique_id_2,2) == 0) skip_it = .true. |
| 756 |
< |
return |
| 755 |
> |
if (mod(unique_id_1 + unique_id_2,2) == 0) then |
| 756 |
> |
skip_it = .true. |
| 757 |
> |
return |
| 758 |
> |
endif |
| 759 |
|
else |
| 760 |
< |
if (mod(unique_id_1 + unique_id_2,2) == 1) skip_it = .true. |
| 761 |
< |
return |
| 760 |
> |
if (mod(unique_id_1 + unique_id_2,2) == 1) then |
| 761 |
> |
skip_it = .true. |
| 762 |
> |
return |
| 763 |
> |
endif |
| 764 |
|
endif |
| 765 |
|
#endif |
| 766 |
< |
|
| 766 |
> |
|
| 767 |
|
!! the rest of these situations can happen in all simulations: |
| 768 |
|
do i = 1, nExcludes_global |
| 769 |
|
if ((excludesGlobal(i) == unique_id_1) .or. & |
| 772 |
|
return |
| 773 |
|
endif |
| 774 |
|
enddo |
| 775 |
< |
|
| 775 |
> |
|
| 776 |
|
do i = 1, nExcludes_local |
| 777 |
|
if (excludesLocal(1,i) == unique_id_1) then |
| 778 |
|
if (excludesLocal(2,i) == unique_id_2) then |
