| 4 |
|
|
| 5 |
|
!! @author Charles F. Vardeman II |
| 6 |
|
!! @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 1.20 2003-07-15 22:22:41 mmeineke Exp $, $Date: 2003-07-15 22:22:41 $, $Name: not supported by cvs2svn $, $Revision: 1.20 $ |
| 8 |
|
|
| 9 |
|
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 |
|
|
| 144 |
– |
|
| 153 |
|
do_forces_initialized = .true. |
| 154 |
|
|
| 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 |
|
integer :: nrow |
| 181 |
|
integer :: ncol |
| 185 |
|
logical :: update_nlist |
| 186 |
|
integer :: i, j, jbeg, jend, jnab |
| 187 |
|
integer :: nlist |
| 188 |
< |
real( kind = DP ) :: rijsq, rlistsq, rcutsq, rlist, rcut |
| 188 |
> |
real( kind = DP ) :: rijsq, rlistsq, rcutsq, rlist, rcut, rrf, rt, dielect |
| 189 |
|
real(kind=dp),dimension(3) :: d |
| 190 |
|
real(kind=dp) :: rfpot, mu_i, virial |
| 191 |
|
integer :: me_i |
| 193 |
|
integer :: neighborListSize |
| 194 |
|
integer :: listerror, error |
| 195 |
|
integer :: localError |
| 196 |
+ |
|
| 197 |
|
|
| 198 |
|
!! initialize local variables |
| 199 |
|
|
| 200 |
|
#ifdef IS_MPI |
| 201 |
+ |
pot_local = 0.0_dp |
| 202 |
|
nlocal = getNlocal() |
| 203 |
|
nrow = getNrow(plan_row) |
| 204 |
|
ncol = getNcol(plan_col) |
| 206 |
|
nlocal = getNlocal() |
| 207 |
|
natoms = nlocal |
| 208 |
|
#endif |
| 209 |
< |
|
| 209 |
> |
|
| 210 |
|
call getRcut(rcut,rc2=rcutsq) |
| 211 |
|
call getRlist(rlist,rlistsq) |
| 212 |
+ |
rt = getRt() |
| 213 |
+ |
rrf = getRrf() |
| 214 |
+ |
dielect = getDielect() |
| 215 |
+ |
|
| 216 |
+ |
if( FF_uses_LJ) then |
| 217 |
+ |
call lj_new_rcut( rcut, localError ) |
| 218 |
+ |
if ( localError .ne. 0 ) then |
| 219 |
+ |
error = -1 |
| 220 |
+ |
return |
| 221 |
+ |
end if |
| 222 |
+ |
end if |
| 223 |
+ |
|
| 224 |
+ |
|
| 225 |
+ |
if( FF_uses_dipoles ) then |
| 226 |
+ |
|
| 227 |
+ |
if( rcut .lt. rrf ) then |
| 228 |
+ |
rcut = rrf |
| 229 |
+ |
rlist = rcut + 1.0_dp |
| 230 |
+ |
rcutsq = rcut * rcut |
| 231 |
+ |
rlistsq = rlist * rlist |
| 232 |
+ |
end if |
| 233 |
+ |
|
| 234 |
+ |
call initialize_dipole( rrf, rt ) |
| 235 |
+ |
end if |
| 236 |
+ |
|
| 237 |
+ |
if( FF_uses_RF )call initialize_rf( rrf, rt, dielect ) |
| 238 |
|
|
| 239 |
+ |
|
| 240 |
|
call check_initialization(localError) |
| 241 |
|
if ( localError .ne. 0 ) then |
| 242 |
|
error = -1 |
| 282 |
|
|
| 283 |
|
!! save current configuration, construct neighbor list, |
| 284 |
|
!! and calculate forces |
| 285 |
< |
call saveNeighborList(q) |
| 285 |
> |
call saveNeighborList(nlocal, q) |
| 286 |
|
|
| 287 |
|
neighborListSize = size(list) |
| 288 |
|
nlist = 0 |
| 314 |
|
|
| 315 |
|
if (rijsq < rcutsq) then |
| 316 |
|
call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
| 317 |
< |
u_l, A, f, t,pot) |
| 317 |
> |
u_l, A, f, t, pot_local) |
| 318 |
|
endif |
| 319 |
|
endif |
| 320 |
|
enddo inner |
| 336 |
|
|
| 337 |
|
call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq) |
| 338 |
|
call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
| 339 |
< |
u_l, A, f, t,pot) |
| 339 |
> |
u_l, A, f, t, pot_local) |
| 340 |
|
|
| 341 |
|
enddo |
| 342 |
|
endif |
| 349 |
|
|
| 350 |
|
! save current configuration, contruct neighbor list, |
| 351 |
|
! and calculate forces |
| 352 |
< |
call saveNeighborList(q) |
| 352 |
> |
call saveNeighborList(natoms, q) |
| 353 |
|
|
| 354 |
|
neighborListSize = size(list) |
| 355 |
|
|
| 383 |
|
|
| 384 |
|
if (rijsq < rcutsq) then |
| 385 |
|
call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
| 386 |
< |
u_l, A, f, t,pot) |
| 386 |
> |
u_l, A, f, t, pot) |
| 387 |
|
endif |
| 388 |
|
endif |
| 389 |
|
enddo inner |
| 405 |
|
|
| 406 |
|
call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) |
| 407 |
|
call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
| 408 |
< |
u_l, A, f, t,pot) |
| 408 |
> |
u_l, A, f, t, pot) |
| 409 |
|
|
| 410 |
|
enddo |
| 411 |
|
endif |
| 418 |
|
|
| 419 |
|
#ifdef IS_MPI |
| 420 |
|
!!distribute forces |
| 421 |
< |
|
| 422 |
< |
call scatter(f_Row,f,plan_row3d) |
| 421 |
> |
|
| 422 |
> |
f_temp = 0.0_dp |
| 423 |
> |
call scatter(f_Row,f_temp,plan_row3d) |
| 424 |
> |
do i = 1,nlocal |
| 425 |
> |
f(1:3,i) = f(1:3,i) + f_temp(1:3,i) |
| 426 |
> |
end do |
| 427 |
> |
|
| 428 |
> |
f_temp = 0.0_dp |
| 429 |
|
call scatter(f_Col,f_temp,plan_col3d) |
| 430 |
|
do i = 1,nlocal |
| 431 |
|
f(1:3,i) = f(1:3,i) + f_temp(1:3,i) |
| 432 |
|
end do |
| 433 |
|
|
| 434 |
|
if (FF_UsesDirectionalAtoms() .and. SimUsesDirectionalAtoms()) then |
| 435 |
< |
call scatter(t_Row,t,plan_row3d) |
| 435 |
> |
t_temp = 0.0_dp |
| 436 |
> |
call scatter(t_Row,t_temp,plan_row3d) |
| 437 |
> |
do i = 1,nlocal |
| 438 |
> |
t(1:3,i) = t(1:3,i) + t_temp(1:3,i) |
| 439 |
> |
end do |
| 440 |
> |
t_temp = 0.0_dp |
| 441 |
|
call scatter(t_Col,t_temp,plan_col3d) |
| 442 |
|
|
| 443 |
|
do i = 1,nlocal |
| 448 |
|
if (do_pot) then |
| 449 |
|
! scatter/gather pot_row into the members of my column |
| 450 |
|
call scatter(pot_Row, pot_Temp, plan_row) |
| 451 |
< |
|
| 451 |
> |
|
| 452 |
|
! scatter/gather pot_local into all other procs |
| 453 |
|
! add resultant to get total pot |
| 454 |
|
do i = 1, nlocal |
| 455 |
|
pot_local = pot_local + pot_Temp(i) |
| 456 |
|
enddo |
| 457 |
+ |
|
| 458 |
+ |
pot_Temp = 0.0_DP |
| 459 |
|
|
| 410 |
– |
pot_Temp = 0.0_DP |
| 411 |
– |
|
| 460 |
|
call scatter(pot_Col, pot_Temp, plan_col) |
| 461 |
|
do i = 1, nlocal |
| 462 |
|
pot_local = pot_local + pot_Temp(i) |
| 463 |
|
enddo |
| 464 |
< |
|
| 464 |
> |
|
| 465 |
|
endif |
| 466 |
|
#endif |
| 467 |
|
|
| 509 |
|
#ifdef IS_MPI |
| 510 |
|
|
| 511 |
|
if (do_pot) then |
| 512 |
< |
pot = pot_local |
| 512 |
> |
pot = pot + pot_local |
| 513 |
|
!! we assume the c code will do the allreduce to get the total potential |
| 514 |
|
!! we could do it right here if we needed to... |
| 515 |
|
endif |
| 516 |
|
|
| 517 |
|
if (do_stress) then |
| 518 |
< |
call mpi_allreduce(tau, tau_Temp,9,mpi_double_precision,mpi_sum, & |
| 518 |
> |
call mpi_allreduce(tau_Temp, tau, 9,mpi_double_precision,mpi_sum, & |
| 519 |
|
mpi_comm_world,mpi_err) |
| 520 |
< |
call mpi_allreduce(virial, virial_Temp,1,mpi_double_precision,mpi_sum, & |
| 520 |
> |
call mpi_allreduce(virial_Temp, virial,1,mpi_double_precision,mpi_sum, & |
| 521 |
|
mpi_comm_world,mpi_err) |
| 522 |
|
endif |
| 523 |
|
|
| 532 |
|
|
| 533 |
|
end subroutine do_force_loop |
| 534 |
|
|
| 535 |
< |
subroutine do_pair(i, j, rijsq, d, do_pot, do_stress, u_l, A, f, t,pot) |
| 535 |
> |
subroutine do_pair(i, j, rijsq, d, do_pot, do_stress, u_l, A, f, t, pot) |
| 536 |
|
|
| 537 |
|
real( kind = dp ) :: pot |
| 538 |
< |
real( kind = dp ), dimension(:,:) :: u_l |
| 539 |
< |
real (kind=dp), dimension(:,:) :: A |
| 540 |
< |
real (kind=dp), dimension(:,:) :: f |
| 541 |
< |
real (kind=dp), dimension(:,:) :: t |
| 538 |
> |
real( kind = dp ), dimension(3,getNlocal()) :: u_l |
| 539 |
> |
real (kind=dp), dimension(9,getNlocal()) :: A |
| 540 |
> |
real (kind=dp), dimension(3,getNlocal()) :: f |
| 541 |
> |
real (kind=dp), dimension(3,getNlocal()) :: t |
| 542 |
|
|
| 543 |
|
logical, intent(inout) :: do_pot, do_stress |
| 544 |
|
integer, intent(in) :: i, j |
| 554 |
|
r = sqrt(rijsq) |
| 555 |
|
|
| 556 |
|
#ifdef IS_MPI |
| 557 |
+ |
if (tagRow(i) .eq. tagColumn(j)) then |
| 558 |
+ |
write(0,*) 'do_pair is doing', i , j, tagRow(i), tagColumn(j) |
| 559 |
+ |
endif |
| 560 |
|
|
| 561 |
|
me_i = atid_row(i) |
| 562 |
|
me_j = atid_col(j) |
| 615 |
|
endif |
| 616 |
|
endif |
| 617 |
|
|
| 618 |
+ |
|
| 619 |
+ |
|
| 620 |
|
end subroutine do_pair |
| 621 |
|
|
| 622 |
|
|
| 625 |
|
real (kind = dp), dimension(3) :: q_i |
| 626 |
|
real (kind = dp), dimension(3) :: q_j |
| 627 |
|
real ( kind = dp ), intent(out) :: r_sq |
| 628 |
< |
real( kind = dp ) :: d(3) |
| 629 |
< |
real( kind = dp ) :: d_old(3) |
| 630 |
< |
d(1:3) = q_i(1:3) - q_j(1:3) |
| 631 |
< |
d_old = d |
| 628 |
> |
real( kind = dp ) :: d(3), scaled(3) |
| 629 |
> |
integer i |
| 630 |
> |
|
| 631 |
> |
d(1:3) = q_j(1:3) - q_i(1:3) |
| 632 |
> |
|
| 633 |
|
! Wrap back into periodic box if necessary |
| 634 |
|
if ( SimUsesPBC() ) then |
| 635 |
+ |
|
| 636 |
+ |
if( .not.boxIsOrthorhombic ) then |
| 637 |
+ |
! calc the scaled coordinates. |
| 638 |
+ |
|
| 639 |
+ |
scaled = matmul(HmatInv, d) |
| 640 |
+ |
|
| 641 |
+ |
! wrap the scaled coordinates |
| 642 |
|
|
| 643 |
< |
d(1:3) = d(1:3) - box(1:3) * sign(1.0_dp,d(1:3)) * & |
| 644 |
< |
int(abs(d(1:3)/box(1:3)) + 0.5_dp) |
| 643 |
> |
scaled = scaled - anint(scaled) |
| 644 |
> |
|
| 645 |
> |
|
| 646 |
> |
! calc the wrapped real coordinates from the wrapped scaled |
| 647 |
> |
! coordinates |
| 648 |
> |
|
| 649 |
> |
d = matmul(Hmat,scaled) |
| 650 |
> |
|
| 651 |
> |
else |
| 652 |
> |
! calc the scaled coordinates. |
| 653 |
> |
|
| 654 |
> |
do i = 1, 3 |
| 655 |
> |
scaled(i) = d(i) * HmatInv(i,i) |
| 656 |
> |
|
| 657 |
> |
! wrap the scaled coordinates |
| 658 |
> |
|
| 659 |
> |
scaled(i) = scaled(i) - anint(scaled(i)) |
| 660 |
> |
|
| 661 |
> |
! calc the wrapped real coordinates from the wrapped scaled |
| 662 |
> |
! coordinates |
| 663 |
|
|
| 664 |
+ |
d(i) = scaled(i)*Hmat(i,i) |
| 665 |
+ |
enddo |
| 666 |
+ |
endif |
| 667 |
+ |
|
| 668 |
|
endif |
| 669 |
+ |
|
| 670 |
|
r_sq = dot_product(d,d) |
| 671 |
< |
|
| 671 |
> |
|
| 672 |
|
end subroutine get_interatomic_vector |
| 673 |
< |
|
| 673 |
> |
|
| 674 |
|
subroutine check_initialization(error) |
| 675 |
|
integer, intent(out) :: error |
| 676 |
|
|
| 727 |
|
rf = 0.0_dp |
| 728 |
|
tau_Temp = 0.0_dp |
| 729 |
|
virial_Temp = 0.0_dp |
| 646 |
– |
|
| 730 |
|
end subroutine zero_work_arrays |
| 731 |
|
|
| 732 |
|
function skipThisPair(atom1, atom2) result(skip_it) |
| 770 |
|
#else |
| 771 |
|
unique_id_2 = atom2 |
| 772 |
|
#endif |
| 773 |
< |
|
| 773 |
> |
|
| 774 |
|
#ifdef IS_MPI |
| 775 |
|
!! this situation should only arise in MPI simulations |
| 776 |
|
if (unique_id_1 == unique_id_2) then |
| 780 |
|
|
| 781 |
|
!! this prevents us from doing the pair on multiple processors |
| 782 |
|
if (unique_id_1 < unique_id_2) then |
| 783 |
< |
if (mod(unique_id_1 + unique_id_2,2) == 0) skip_it = .true. |
| 784 |
< |
return |
| 783 |
> |
if (mod(unique_id_1 + unique_id_2,2) == 0) then |
| 784 |
> |
skip_it = .true. |
| 785 |
> |
return |
| 786 |
> |
endif |
| 787 |
|
else |
| 788 |
< |
if (mod(unique_id_1 + unique_id_2,2) == 1) skip_it = .true. |
| 789 |
< |
return |
| 788 |
> |
if (mod(unique_id_1 + unique_id_2,2) == 1) then |
| 789 |
> |
skip_it = .true. |
| 790 |
> |
return |
| 791 |
> |
endif |
| 792 |
|
endif |
| 793 |
|
#endif |
| 794 |
< |
|
| 794 |
> |
|
| 795 |
|
!! the rest of these situations can happen in all simulations: |
| 796 |
|
do i = 1, nExcludes_global |
| 797 |
|
if ((excludesGlobal(i) == unique_id_1) .or. & |
| 800 |
|
return |
| 801 |
|
endif |
| 802 |
|
enddo |
| 803 |
< |
|
| 803 |
> |
|
| 804 |
|
do i = 1, nExcludes_local |
| 805 |
|
if (excludesLocal(1,i) == unique_id_1) then |
| 806 |
|
if (excludesLocal(2,i) == unique_id_2) then |
