| 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 1.21 2003-07-16 21:30:55 mmeineke Exp $, $Date: 2003-07-16 21:30:55 $, $Name: not supported by cvs2svn $, $Revision: 1.21 $ |
| 8 |
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| 9 |
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module do_Forces |
| 10 |
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use force_globals |
| 17 |
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use dipole_dipole |
| 18 |
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use reaction_field |
| 19 |
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use gb_pair |
| 20 |
+ |
use vector_class |
| 21 |
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#ifdef IS_MPI |
| 22 |
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use mpiSimulation |
| 23 |
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#endif |
| 28 |
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#define __FORTRAN90 |
| 29 |
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#include "fForceField.h" |
| 30 |
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|
| 31 |
< |
logical, save :: do_forces_initialized = .false. |
| 31 |
> |
logical, save :: do_forces_initialized = .false., haveRlist = .false. |
| 32 |
> |
logical, save :: havePolicies = .false. |
| 33 |
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logical, save :: FF_uses_LJ |
| 34 |
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logical, save :: FF_uses_sticky |
| 35 |
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logical, save :: FF_uses_dipoles |
| 37 |
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logical, save :: FF_uses_GB |
| 38 |
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logical, save :: FF_uses_EAM |
| 39 |
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|
| 40 |
+ |
real(kind=dp), save :: rlist, rlistsq |
| 41 |
+ |
|
| 42 |
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public :: init_FF |
| 43 |
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public :: do_force_loop |
| 44 |
+ |
public :: setRlistDF |
| 45 |
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|
| 46 |
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contains |
| 47 |
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|
| 48 |
+ |
subroutine setRlistDF( this_rlist ) |
| 49 |
+ |
|
| 50 |
+ |
real(kind=dp) :: this_rlist |
| 51 |
+ |
|
| 52 |
+ |
rlist = this_rlist |
| 53 |
+ |
rlistsq = rlist * rlist |
| 54 |
+ |
|
| 55 |
+ |
haveRlist = .true. |
| 56 |
+ |
if( havePolicies ) do_forces_initialized = .true. |
| 57 |
+ |
|
| 58 |
+ |
end subroutine setRlistDF |
| 59 |
+ |
|
| 60 |
|
subroutine init_FF(LJMIXPOLICY, use_RF_c, thisStat) |
| 61 |
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|
| 62 |
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integer, intent(in) :: LJMIXPOLICY |
| 104 |
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!! check to make sure the FF_uses_RF setting makes sense |
| 105 |
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|
| 106 |
|
if (FF_uses_dipoles) then |
| 90 |
– |
rrf = getRrf() |
| 91 |
– |
rt = getRt() |
| 92 |
– |
call initialize_dipole(rrf, rt) |
| 107 |
|
if (FF_uses_RF) then |
| 108 |
|
dielect = getDielect() |
| 109 |
< |
call initialize_rf(rrf, rt, dielect) |
| 109 |
> |
call initialize_rf(dielect) |
| 110 |
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endif |
| 111 |
|
else |
| 112 |
|
if (FF_uses_RF) then |
| 114 |
|
thisStat = -1 |
| 115 |
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return |
| 116 |
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endif |
| 117 |
< |
endif |
| 117 |
> |
endif |
| 118 |
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|
| 119 |
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if (FF_uses_LJ) then |
| 120 |
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|
| 107 |
– |
call getRcut(rcut) |
| 108 |
– |
|
| 121 |
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select case (LJMIXPOLICY) |
| 122 |
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case (LB_MIXING_RULE) |
| 123 |
< |
call init_lj_FF(LB_MIXING_RULE, rcut, my_status) |
| 123 |
> |
call init_lj_FF(LB_MIXING_RULE, my_status) |
| 124 |
|
case (EXPLICIT_MIXING_RULE) |
| 125 |
< |
call init_lj_FF(EXPLICIT_MIXING_RULE, rcut, my_status) |
| 125 |
> |
call init_lj_FF(EXPLICIT_MIXING_RULE, my_status) |
| 126 |
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case default |
| 127 |
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write(default_error,*) 'unknown LJ Mixing Policy!' |
| 128 |
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thisStat = -1 |
| 152 |
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|
| 153 |
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if (FF_uses_GB .and. FF_uses_LJ) then |
| 154 |
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endif |
| 155 |
+ |
if (.not. do_forces_initialized) then |
| 156 |
+ |
!! Create neighbor lists |
| 157 |
+ |
call expandNeighborList(getNlocal(), my_status) |
| 158 |
+ |
if (my_Status /= 0) then |
| 159 |
+ |
write(default_error,*) "SimSetup: ExpandNeighborList returned error." |
| 160 |
+ |
thisStat = -1 |
| 161 |
+ |
return |
| 162 |
+ |
endif |
| 163 |
+ |
endif |
| 164 |
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|
| 165 |
< |
|
| 166 |
< |
do_forces_initialized = .true. |
| 167 |
< |
|
| 165 |
> |
havePolicies = .true. |
| 166 |
> |
if( haveRlist ) do_forces_initialized = .true. |
| 167 |
> |
|
| 168 |
|
end subroutine init_FF |
| 169 |
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|
| 170 |
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| 188 |
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logical ( kind = 2) :: do_pot_c, do_stress_c |
| 189 |
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logical :: do_pot |
| 190 |
|
logical :: do_stress |
| 191 |
< |
#ifdef IS_MPI |
| 191 |
> |
#ifdef IS_MPI |
| 192 |
|
real( kind = DP ) :: pot_local |
| 193 |
|
integer :: nrow |
| 194 |
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integer :: ncol |
| 198 |
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logical :: update_nlist |
| 199 |
|
integer :: i, j, jbeg, jend, jnab |
| 200 |
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integer :: nlist |
| 201 |
< |
real( kind = DP ) :: rijsq, rlistsq, rcutsq, rlist, rcut |
| 201 |
> |
real( kind = DP ) :: rijsq |
| 202 |
|
real(kind=dp),dimension(3) :: d |
| 203 |
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real(kind=dp) :: rfpot, mu_i, virial |
| 204 |
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integer :: me_i |
| 207 |
|
integer :: listerror, error |
| 208 |
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integer :: localError |
| 209 |
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|
| 210 |
+ |
real(kind=dp) :: listSkin = 1.0 |
| 211 |
+ |
|
| 212 |
+ |
|
| 213 |
|
!! initialize local variables |
| 214 |
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|
| 215 |
|
#ifdef IS_MPI |
| 216 |
+ |
pot_local = 0.0_dp |
| 217 |
|
nlocal = getNlocal() |
| 218 |
|
nrow = getNrow(plan_row) |
| 219 |
|
ncol = getNcol(plan_col) |
| 221 |
|
nlocal = getNlocal() |
| 222 |
|
natoms = nlocal |
| 223 |
|
#endif |
| 224 |
< |
|
| 200 |
< |
call getRcut(rcut,rc2=rcutsq) |
| 201 |
< |
call getRlist(rlist,rlistsq) |
| 202 |
< |
|
| 224 |
> |
|
| 225 |
|
call check_initialization(localError) |
| 226 |
|
if ( localError .ne. 0 ) then |
| 227 |
|
error = -1 |
| 251 |
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|
| 252 |
|
if (FF_RequiresPrepairCalc() .and. SimRequiresPrepairCalc()) then |
| 253 |
|
!! See if we need to update neighbor lists |
| 254 |
< |
call checkNeighborList(nlocal, q, rcut, rlist, update_nlist) |
| 254 |
> |
call checkNeighborList(nlocal, q, listSkin, update_nlist) |
| 255 |
|
!! if_mpi_gather_stuff_for_prepair |
| 256 |
|
!! do_prepair_loop_if_needed |
| 257 |
|
!! if_mpi_scatter_stuff_from_prepair |
| 258 |
|
!! if_mpi_gather_stuff_from_prepair_to_main_loop |
| 259 |
|
else |
| 260 |
|
!! See if we need to update neighbor lists |
| 261 |
< |
call checkNeighborList(nlocal, q, rcut, rlist, update_nlist) |
| 261 |
> |
call checkNeighborList(nlocal, q, listSkin, update_nlist) |
| 262 |
|
endif |
| 263 |
|
|
| 264 |
|
#ifdef IS_MPI |
| 267 |
|
|
| 268 |
|
!! save current configuration, construct neighbor list, |
| 269 |
|
!! and calculate forces |
| 270 |
< |
call saveNeighborList(q) |
| 270 |
> |
call saveNeighborList(nlocal, q) |
| 271 |
|
|
| 272 |
|
neighborListSize = size(list) |
| 273 |
|
nlist = 0 |
| 281 |
|
|
| 282 |
|
call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq) |
| 283 |
|
|
| 284 |
< |
if (rijsq < rlistsq) then |
| 284 |
> |
if (rijsq < rlistsq) then |
| 285 |
|
|
| 286 |
|
nlist = nlist + 1 |
| 287 |
|
|
| 297 |
|
|
| 298 |
|
list(nlist) = j |
| 299 |
|
|
| 300 |
< |
if (rijsq < rcutsq) then |
| 301 |
< |
call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
| 302 |
< |
u_l, A, f, t,pot) |
| 281 |
< |
endif |
| 300 |
> |
call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
| 301 |
> |
u_l, A, f, t, pot_local) |
| 302 |
> |
|
| 303 |
|
endif |
| 304 |
|
enddo inner |
| 305 |
|
enddo |
| 320 |
|
|
| 321 |
|
call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq) |
| 322 |
|
call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
| 323 |
< |
u_l, A, f, t,pot) |
| 323 |
> |
u_l, A, f, t, pot_local) |
| 324 |
|
|
| 325 |
|
enddo |
| 326 |
|
endif |
| 333 |
|
|
| 334 |
|
! save current configuration, contruct neighbor list, |
| 335 |
|
! and calculate forces |
| 336 |
< |
call saveNeighborList(q) |
| 336 |
> |
call saveNeighborList(natoms, q) |
| 337 |
|
|
| 338 |
|
neighborListSize = size(list) |
| 339 |
|
|
| 349 |
|
call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) |
| 350 |
|
|
| 351 |
|
|
| 352 |
< |
if (rijsq < rlistsq) then |
| 352 |
> |
if (rijsq < rlistsq) then |
| 353 |
|
|
| 354 |
|
nlist = nlist + 1 |
| 355 |
|
|
| 365 |
|
|
| 366 |
|
list(nlist) = j |
| 367 |
|
|
| 368 |
< |
if (rijsq < rcutsq) then |
| 369 |
< |
call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
| 370 |
< |
u_l, A, f, t,pot) |
| 350 |
< |
endif |
| 368 |
> |
call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
| 369 |
> |
u_l, A, f, t, pot) |
| 370 |
> |
|
| 371 |
|
endif |
| 372 |
|
enddo inner |
| 373 |
|
enddo |
| 388 |
|
|
| 389 |
|
call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) |
| 390 |
|
call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
| 391 |
< |
u_l, A, f, t,pot) |
| 391 |
> |
u_l, A, f, t, pot) |
| 392 |
|
|
| 393 |
|
enddo |
| 394 |
|
endif |
| 401 |
|
|
| 402 |
|
#ifdef IS_MPI |
| 403 |
|
!!distribute forces |
| 404 |
< |
|
| 405 |
< |
call scatter(f_Row,f,plan_row3d) |
| 404 |
> |
|
| 405 |
> |
f_temp = 0.0_dp |
| 406 |
> |
call scatter(f_Row,f_temp,plan_row3d) |
| 407 |
> |
do i = 1,nlocal |
| 408 |
> |
f(1:3,i) = f(1:3,i) + f_temp(1:3,i) |
| 409 |
> |
end do |
| 410 |
> |
|
| 411 |
> |
f_temp = 0.0_dp |
| 412 |
|
call scatter(f_Col,f_temp,plan_col3d) |
| 413 |
|
do i = 1,nlocal |
| 414 |
|
f(1:3,i) = f(1:3,i) + f_temp(1:3,i) |
| 415 |
|
end do |
| 416 |
|
|
| 417 |
|
if (FF_UsesDirectionalAtoms() .and. SimUsesDirectionalAtoms()) then |
| 418 |
< |
call scatter(t_Row,t,plan_row3d) |
| 418 |
> |
t_temp = 0.0_dp |
| 419 |
> |
call scatter(t_Row,t_temp,plan_row3d) |
| 420 |
> |
do i = 1,nlocal |
| 421 |
> |
t(1:3,i) = t(1:3,i) + t_temp(1:3,i) |
| 422 |
> |
end do |
| 423 |
> |
t_temp = 0.0_dp |
| 424 |
|
call scatter(t_Col,t_temp,plan_col3d) |
| 425 |
|
|
| 426 |
|
do i = 1,nlocal |
| 431 |
|
if (do_pot) then |
| 432 |
|
! scatter/gather pot_row into the members of my column |
| 433 |
|
call scatter(pot_Row, pot_Temp, plan_row) |
| 434 |
< |
|
| 434 |
> |
|
| 435 |
|
! scatter/gather pot_local into all other procs |
| 436 |
|
! add resultant to get total pot |
| 437 |
|
do i = 1, nlocal |
| 438 |
|
pot_local = pot_local + pot_Temp(i) |
| 439 |
|
enddo |
| 440 |
+ |
|
| 441 |
+ |
pot_Temp = 0.0_DP |
| 442 |
|
|
| 410 |
– |
pot_Temp = 0.0_DP |
| 411 |
– |
|
| 443 |
|
call scatter(pot_Col, pot_Temp, plan_col) |
| 444 |
|
do i = 1, nlocal |
| 445 |
|
pot_local = pot_local + pot_Temp(i) |
| 446 |
|
enddo |
| 447 |
< |
|
| 447 |
> |
|
| 448 |
|
endif |
| 449 |
|
#endif |
| 450 |
|
|
| 492 |
|
#ifdef IS_MPI |
| 493 |
|
|
| 494 |
|
if (do_pot) then |
| 495 |
< |
pot = pot_local |
| 495 |
> |
pot = pot + pot_local |
| 496 |
|
!! we assume the c code will do the allreduce to get the total potential |
| 497 |
|
!! we could do it right here if we needed to... |
| 498 |
|
endif |
| 499 |
|
|
| 500 |
|
if (do_stress) then |
| 501 |
< |
call mpi_allreduce(tau, tau_Temp,9,mpi_double_precision,mpi_sum, & |
| 501 |
> |
call mpi_allreduce(tau_Temp, tau, 9,mpi_double_precision,mpi_sum, & |
| 502 |
|
mpi_comm_world,mpi_err) |
| 503 |
< |
call mpi_allreduce(virial, virial_Temp,1,mpi_double_precision,mpi_sum, & |
| 503 |
> |
call mpi_allreduce(virial_Temp, virial,1,mpi_double_precision,mpi_sum, & |
| 504 |
|
mpi_comm_world,mpi_err) |
| 505 |
|
endif |
| 506 |
|
|
| 515 |
|
|
| 516 |
|
end subroutine do_force_loop |
| 517 |
|
|
| 518 |
< |
subroutine do_pair(i, j, rijsq, d, do_pot, do_stress, u_l, A, f, t,pot) |
| 518 |
> |
subroutine do_pair(i, j, rijsq, d, do_pot, do_stress, u_l, A, f, t, pot) |
| 519 |
|
|
| 520 |
|
real( kind = dp ) :: pot |
| 521 |
< |
real( kind = dp ), dimension(:,:) :: u_l |
| 522 |
< |
real (kind=dp), dimension(:,:) :: A |
| 523 |
< |
real (kind=dp), dimension(:,:) :: f |
| 524 |
< |
real (kind=dp), dimension(:,:) :: t |
| 521 |
> |
real( kind = dp ), dimension(3,getNlocal()) :: u_l |
| 522 |
> |
real (kind=dp), dimension(9,getNlocal()) :: A |
| 523 |
> |
real (kind=dp), dimension(3,getNlocal()) :: f |
| 524 |
> |
real (kind=dp), dimension(3,getNlocal()) :: t |
| 525 |
|
|
| 526 |
|
logical, intent(inout) :: do_pot, do_stress |
| 527 |
|
integer, intent(in) :: i, j |
| 537 |
|
r = sqrt(rijsq) |
| 538 |
|
|
| 539 |
|
#ifdef IS_MPI |
| 540 |
+ |
if (tagRow(i) .eq. tagColumn(j)) then |
| 541 |
+ |
write(0,*) 'do_pair is doing', i , j, tagRow(i), tagColumn(j) |
| 542 |
+ |
endif |
| 543 |
|
|
| 544 |
|
me_i = atid_row(i) |
| 545 |
|
me_j = atid_col(j) |
| 598 |
|
endif |
| 599 |
|
endif |
| 600 |
|
|
| 601 |
+ |
|
| 602 |
+ |
|
| 603 |
|
end subroutine do_pair |
| 604 |
|
|
| 605 |
|
|
| 608 |
|
real (kind = dp), dimension(3) :: q_i |
| 609 |
|
real (kind = dp), dimension(3) :: q_j |
| 610 |
|
real ( kind = dp ), intent(out) :: r_sq |
| 611 |
< |
real( kind = dp ) :: d(3) |
| 612 |
< |
real( kind = dp ) :: d_old(3) |
| 613 |
< |
d(1:3) = q_i(1:3) - q_j(1:3) |
| 614 |
< |
d_old = d |
| 611 |
> |
real( kind = dp ) :: d(3), scaled(3) |
| 612 |
> |
integer i |
| 613 |
> |
|
| 614 |
> |
d(1:3) = q_j(1:3) - q_i(1:3) |
| 615 |
> |
|
| 616 |
|
! Wrap back into periodic box if necessary |
| 617 |
|
if ( SimUsesPBC() ) then |
| 618 |
+ |
|
| 619 |
+ |
if( .not.boxIsOrthorhombic ) then |
| 620 |
+ |
! calc the scaled coordinates. |
| 621 |
+ |
|
| 622 |
+ |
scaled = matmul(HmatInv, d) |
| 623 |
+ |
|
| 624 |
+ |
! wrap the scaled coordinates |
| 625 |
|
|
| 626 |
< |
d(1:3) = d(1:3) - box(1:3) * sign(1.0_dp,d(1:3)) * & |
| 627 |
< |
int(abs(d(1:3)/box(1:3)) + 0.5_dp) |
| 626 |
> |
scaled = scaled - anint(scaled) |
| 627 |
> |
|
| 628 |
|
|
| 629 |
+ |
! calc the wrapped real coordinates from the wrapped scaled |
| 630 |
+ |
! coordinates |
| 631 |
+ |
|
| 632 |
+ |
d = matmul(Hmat,scaled) |
| 633 |
+ |
|
| 634 |
+ |
else |
| 635 |
+ |
! calc the scaled coordinates. |
| 636 |
+ |
|
| 637 |
+ |
do i = 1, 3 |
| 638 |
+ |
scaled(i) = d(i) * HmatInv(i,i) |
| 639 |
+ |
|
| 640 |
+ |
! wrap the scaled coordinates |
| 641 |
+ |
|
| 642 |
+ |
scaled(i) = scaled(i) - anint(scaled(i)) |
| 643 |
+ |
|
| 644 |
+ |
! calc the wrapped real coordinates from the wrapped scaled |
| 645 |
+ |
! coordinates |
| 646 |
+ |
|
| 647 |
+ |
d(i) = scaled(i)*Hmat(i,i) |
| 648 |
+ |
enddo |
| 649 |
+ |
endif |
| 650 |
+ |
|
| 651 |
|
endif |
| 652 |
+ |
|
| 653 |
|
r_sq = dot_product(d,d) |
| 654 |
< |
|
| 654 |
> |
|
| 655 |
|
end subroutine get_interatomic_vector |
| 656 |
< |
|
| 656 |
> |
|
| 657 |
|
subroutine check_initialization(error) |
| 658 |
|
integer, intent(out) :: error |
| 659 |
|
|
| 710 |
|
rf = 0.0_dp |
| 711 |
|
tau_Temp = 0.0_dp |
| 712 |
|
virial_Temp = 0.0_dp |
| 646 |
– |
|
| 713 |
|
end subroutine zero_work_arrays |
| 714 |
|
|
| 715 |
|
function skipThisPair(atom1, atom2) result(skip_it) |
| 753 |
|
#else |
| 754 |
|
unique_id_2 = atom2 |
| 755 |
|
#endif |
| 756 |
< |
|
| 756 |
> |
|
| 757 |
|
#ifdef IS_MPI |
| 758 |
|
!! this situation should only arise in MPI simulations |
| 759 |
|
if (unique_id_1 == unique_id_2) then |
| 763 |
|
|
| 764 |
|
!! this prevents us from doing the pair on multiple processors |
| 765 |
|
if (unique_id_1 < unique_id_2) then |
| 766 |
< |
if (mod(unique_id_1 + unique_id_2,2) == 0) skip_it = .true. |
| 767 |
< |
return |
| 766 |
> |
if (mod(unique_id_1 + unique_id_2,2) == 0) then |
| 767 |
> |
skip_it = .true. |
| 768 |
> |
return |
| 769 |
> |
endif |
| 770 |
|
else |
| 771 |
< |
if (mod(unique_id_1 + unique_id_2,2) == 1) skip_it = .true. |
| 772 |
< |
return |
| 771 |
> |
if (mod(unique_id_1 + unique_id_2,2) == 1) then |
| 772 |
> |
skip_it = .true. |
| 773 |
> |
return |
| 774 |
> |
endif |
| 775 |
|
endif |
| 776 |
|
#endif |
| 777 |
< |
|
| 777 |
> |
|
| 778 |
|
!! the rest of these situations can happen in all simulations: |
| 779 |
|
do i = 1, nExcludes_global |
| 780 |
|
if ((excludesGlobal(i) == unique_id_1) .or. & |
| 783 |
|
return |
| 784 |
|
endif |
| 785 |
|
enddo |
| 786 |
< |
|
| 786 |
> |
|
| 787 |
|
do i = 1, nExcludes_local |
| 788 |
|
if (excludesLocal(1,i) == unique_id_1) then |
| 789 |
|
if (excludesLocal(2,i) == unique_id_2) then |
