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!! Calculates Long Range forces. |
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!! @author Charles F. Vardeman II |
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!! @author Matthew Meineke |
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< |
!! @version $Id: do_Forces.F90,v 1.2 2003-03-06 16:07:55 mmeineke Exp $, $Date: 2003-03-06 16:07:55 $, $Name: not supported by cvs2svn $, $Revision: 1.2 $ |
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!! @version $Id: do_Forces.F90,v 1.3 2003-03-06 19:57:03 chuckv Exp $, $Date: 2003-03-06 19:57:03 $, $Name: not supported by cvs2svn $, $Revision: 1.3 $ |
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type (atype), pointer :: ListTail => null() |
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!! LJ mixing array |
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! type (lj_atype), dimension(:,:), pointer :: ljMixed => null() |
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logical, save :: firstTime = .True. |
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!! Logical has lj force field module been initialized? |
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logical, save :: isFFinit = .false. |
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!! Use periodic boundry conditions |
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logical :: wrap = .false. |
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!! Potential energy global module variables |
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#ifdef IS_MPI |
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real(kind = dp), dimension(3,getNrow(plan_row)) :: qRow = 0.0_dp |
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real(kind = dp), dimension(3,getNcol(plan_col)) :: qCol = 0.0_dp |
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|
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real(kind = dp), dimension(3,getNrow(plan_row)) :: muRow = 0.0_dp |
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real(kind = dp), dimension(3,getNcol(plan_col)) :: muCol = 0.0_dp |
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real(kind = dp), dimension(3,getNrow(plan_row)) :: u_lRow = 0.0_dp |
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real(kind = dp), dimension(3,getNcol(plan_col)) :: u_lCol = 0.0_dp |
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real(kind = dp), dimension(3,getNrow(plan_row)) :: ARow = 0.0_dp |
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real(kind = dp), dimension(3,getNcol(plan_col)) :: ACol = 0.0_dp |
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real(kind = dp), dimension(3,getNrow(plan_row)) :: fRow = 0.0_dp |
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real(kind = dp), dimension(3,getNcol(plan_col)) :: fCol = 0.0_dp |
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real(kind = dp), dimension(3,getNrow(plan_row)) :: tRow = 0.0_dp |
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real(kind = dp), dimension(3,getNcol(plan_col)) :: tCol = 0.0_dp |
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real(kind = dp), dimension(getNrow(plan_row)) :: eRow = 0.0_dp |
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real(kind = dp), dimension(getNcol(plan_col)) :: eCol = 0.0_dp |
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real(kind = dp), dimension(getNlocal()) :: eTemp = 0.0_dp |
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#endif |
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real(kind = dp) :: pe = 0.0_dp |
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real(kind = dp), dimension(3,getNlocal()) :: fTemp = 0.0_dp |
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real(kind = dp), dimension(3,getNlocal()) :: tTemp = 0.0_dp |
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real(kind = dp), dimension(9) :: tauTemp = 0.0_dp |
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logical :: do_preForce = .false. |
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logical :: do_postForce = .false. |
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!! Public methods and data |
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public :: new_atype |
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public :: do_forceLoop |
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public :: getLjPot |
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public :: init_FF |
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!! Stress Tensor |
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real( kind = dp), dimension(9) :: tau |
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real( kind = dp), dimension(9) :: tauTemp |
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real ( kind = dp ) :: potE |
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logical ( kind = 2) :: do_pot |
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integer :: FFerror |
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real( kind = DP ) :: pot_local |
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!! Local arrays needed for MPI |
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real(kind = dp), dimension(3,getNrow(plan_row)) :: qRow = 0.0_dp |
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real(kind = dp), dimension(3,getNcol(plan_col)) :: qCol = 0.0_dp |
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real(kind = dp), dimension(3,getNrow(plan_row)) :: muRow = 0.0_dp |
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real(kind = dp), dimension(3,getNcol(plan_col)) :: muCol = 0.0_dp |
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real(kind = dp), dimension(3,getNrow(plan_row)) :: u_lRow = 0.0_dp |
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real(kind = dp), dimension(3,getNcol(plan_col)) :: u_lCol = 0.0_dp |
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real(kind = dp), dimension(3,getNrow(plan_row)) :: ARow = 0.0_dp |
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real(kind = dp), dimension(3,getNcol(plan_col)) :: ACol = 0.0_dp |
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real(kind = dp), dimension(3,getNrow(plan_row)) :: fRow = 0.0_dp |
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real(kind = dp), dimension(3,getNcol(plan_col)) :: fCol = 0.0_dp |
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real(kind = dp), dimension(3,getNlocal()) :: fMPITemp = 0.0_dp |
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real(kind = dp), dimension(3,getNrow(plan_row)) :: tRow = 0.0_dp |
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real(kind = dp), dimension(3,getNcol(plan_col)) :: tCol = 0.0_dp |
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real(kind = dp), dimension(3,getNlocal()) :: tMPITemp = 0.0_dp |
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real(kind = dp), dimension(getNrow(plan_row)) :: eRow = 0.0_dp |
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real(kind = dp), dimension(getNcol(plan_col)) :: eCol = 0.0_dp |
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real(kind = dp), dimension(getNlocal()) :: eTemp = 0.0_dp |
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#endif |
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integer :: i, j, jbeg, jend, jnab, idim, jdim, idim2, jdim2, dim, dim2 |
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integer :: nlist |
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integer :: j_start |
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integer :: tag_i,tag_j |
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real( kind = DP ) :: r, pot, ftmp, dudr, d2, drdx1, kt1, kt2, kt3, ktmp |
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real( kind = dp ) :: fx,fy,fz |
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real( kind = DP ) :: drdx, drdy, drdz |
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real( kind = DP ) :: rxi, ryi, rzi, rxij, ryij, rzij, rijsq |
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real( kind = DP ) :: r_ij, pot, ftmp, dudr, d2, drdx1, kt1, kt2, kt3, ktmp |
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real( kind = DP ) :: rx_ij, ry_ij, rz_ij, rijsq |
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real( kind = DP ) :: rlistsq, rcutsq,rlist,rcut |
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real( kind = DP ) :: dielectric = 0.0_dp |
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! a rig that need to be fixed. |
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#ifdef IS_MPI |
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logical :: newtons_thrd = .true. |
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real( kind = dp ) :: pe_local |
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integer :: nlocal |
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#endif |
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natoms = getNlocal() |
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call getRcut(rcut,rcut2=rcutsq) |
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call getRlist(rlist,rlistsq) |
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!! Find ensemble |
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if (isEnsemble("NPT")) do_stress = .true. |
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!! set to wrap |
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if (isPBC()) wrap = .true. |
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#ifndef IS_MPI |
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nrow = natoms - 1 |
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ncol = natoms |
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!! See if we need to update neighbor lists |
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call check(q,update_nlist) |
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! if (firstTime) then |
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! update_nlist = .true. |
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! firstTime = .false. |
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! endif |
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!--------------WARNING........................... |
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! Zero variables, NOTE:::: Forces are zeroed in C |
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! Zeroing them here could delete previously computed |
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! Forces. |
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!------------------------------------------------ |
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#ifndef IS_MPI |
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! nloops = nloops + 1 |
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pe = 0.0E0_DP |
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#else |
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fRow = 0.0E0_DP |
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fCol = 0.0E0_DP |
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> |
call zero_module_variables() |
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pe_local = 0.0E0_DP |
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eRow = 0.0E0_DP |
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eCol = 0.0E0_DP |
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eTemp = 0.0E0_DP |
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#endif |
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! communicate MPI positions |
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#ifdef IS_MPI |
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call gather(q,qRow,plan_row3d) |
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call gather(A,ARow,plan_row_rotation) |
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call gather(A,ACol,plan_col_rotation) |
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#endif |
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do i = 1, nrow |
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point(i) = nlist + 1 |
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#ifdef IS_MPI |
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ljAtype_i => identPtrListRow(i)%this |
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> |
Atype_i => identPtrListRow(i)%this |
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tag_i = tagRow(i) |
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rxi = qRow(1,i) |
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ryi = qRow(2,i) |
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rzi = qRow(3,i) |
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#else |
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ljAtype_i => identPtrList(i)%this |
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Atype_i => identPtrList(i)%this |
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j_start = i + 1 |
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rxi = q(1,i) |
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ryi = q(2,i) |
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rzi = q(3,i) |
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#endif |
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inner: do j = j_start, ncol |
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#ifdef IS_MPI |
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! Assign identity pointers and tags |
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ljAtype_j => identPtrListColumn(j)%this |
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< |
tag_j = tagColumn(j) |
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if (newtons_thrd) then |
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< |
if (tag_i <= tag_j) then |
| 461 |
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if (mod(tag_i + tag_j,2) == 0) cycle inner |
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else |
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if (mod(tag_i + tag_j,2) == 1) cycle inner |
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endif |
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< |
endif |
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> |
#ifdef IS_MPI |
| 458 |
> |
Atype_j => identPtrListColumn(j)%this |
| 459 |
> |
|
| 460 |
> |
call get_interatomic_vector(i,j,qRow(:,i),qCol(:,j),& |
| 461 |
> |
rxij,ryij,rzij,rijsq,r) |
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> |
!! For mpi, use newtons 3rd law when building neigbor list |
| 463 |
> |
!! Also check to see the particle i != j. |
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> |
if (mpi_cycle_jLoop(i,j)) cycle inner: |
| 465 |
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| 477 |
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rxij = wrap(rxi - qCol(1,j), 1) |
| 478 |
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ryij = wrap(ryi - qCol(2,j), 2) |
| 479 |
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rzij = wrap(rzi - qCol(3,j), 3) |
| 466 |
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#else |
| 467 |
< |
ljAtype_j => identPtrList(j)%this |
| 468 |
< |
rxij = wrap(rxi - q(1,j), 1) |
| 469 |
< |
ryij = wrap(ryi - q(2,j), 2) |
| 484 |
< |
rzij = wrap(rzi - q(3,j), 3) |
| 467 |
> |
Atype_j => identPtrList(j)%this |
| 468 |
> |
call get_interatomic_vector(i,j,q(:,i),q(:,j),& |
| 469 |
> |
rxij,ryij,rzij,rijsq,r) |
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| 471 |
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#endif |
| 472 |
< |
rijsq = rxij*rxij + ryij*ryij + rzij*rzij |
| 473 |
< |
|
| 474 |
< |
#ifdef IS_MPI |
| 490 |
< |
if (rijsq <= rlistsq .AND. & |
| 491 |
< |
tag_j /= tag_i) then |
| 492 |
< |
#else |
| 493 |
< |
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| 494 |
< |
if (rijsq < rlistsq) then |
| 495 |
< |
#endif |
| 496 |
< |
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| 472 |
> |
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| 473 |
> |
if (rijsq < rlistsq) then |
| 474 |
> |
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| 475 |
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nlist = nlist + 1 |
| 476 |
+ |
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| 477 |
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if (nlist > neighborListSize) then |
| 478 |
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call expandList(listerror) |
| 479 |
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if (listerror /= 0) then |
| 482 |
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return |
| 483 |
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end if |
| 484 |
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endif |
| 485 |
+ |
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| 486 |
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list(nlist) = j |
| 487 |
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| 488 |
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| 489 |
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if (rijsq < rcutsq) then |
| 490 |
< |
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| 491 |
< |
r = dsqrt(rijsq) |
| 512 |
< |
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| 513 |
< |
call getLJPot(r,pot,dudr,ljAtype_i,ljAtype_j) |
| 514 |
< |
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| 515 |
< |
#ifdef IS_MPI |
| 516 |
< |
eRow(i) = eRow(i) + pot*0.5 |
| 517 |
< |
eCol(i) = eCol(i) + pot*0.5 |
| 518 |
< |
#else |
| 519 |
< |
pe = pe + pot |
| 520 |
< |
#endif |
| 521 |
< |
|
| 522 |
< |
drdx = -rxij / r |
| 523 |
< |
drdy = -ryij / r |
| 524 |
< |
drdz = -rzij / r |
| 525 |
< |
|
| 526 |
< |
fx = dudr * drdx |
| 527 |
< |
fy = dudr * drdy |
| 528 |
< |
fz = dudr * drdz |
| 529 |
< |
|
| 530 |
< |
#ifdef IS_MPI |
| 531 |
< |
fCol(1,j) = fCol(1,j) - fx |
| 532 |
< |
fCol(2,j) = fCol(2,j) - fy |
| 533 |
< |
fCol(3,j) = fCol(3,j) - fz |
| 534 |
< |
|
| 535 |
< |
fRow(1,j) = fRow(1,j) + fx |
| 536 |
< |
fRow(2,j) = fRow(2,j) + fy |
| 537 |
< |
fRow(3,j) = fRow(3,j) + fz |
| 538 |
< |
#else |
| 539 |
< |
f(1,j) = f(1,j) - fx |
| 540 |
< |
f(2,j) = f(2,j) - fy |
| 541 |
< |
f(3,j) = f(3,j) - fz |
| 542 |
< |
f(1,i) = f(1,i) + fx |
| 543 |
< |
f(2,i) = f(2,i) + fy |
| 544 |
< |
f(3,i) = f(3,i) + fz |
| 545 |
< |
#endif |
| 546 |
< |
|
| 547 |
< |
if (do_stress) then |
| 548 |
< |
tauTemp(1) = tauTemp(1) + fx * rxij |
| 549 |
< |
tauTemp(2) = tauTemp(2) + fx * ryij |
| 550 |
< |
tauTemp(3) = tauTemp(3) + fx * rzij |
| 551 |
< |
tauTemp(4) = tauTemp(4) + fy * rxij |
| 552 |
< |
tauTemp(5) = tauTemp(5) + fy * ryij |
| 553 |
< |
tauTemp(6) = tauTemp(6) + fy * rzij |
| 554 |
< |
tauTemp(7) = tauTemp(7) + fz * rxij |
| 555 |
< |
tauTemp(8) = tauTemp(8) + fz * ryij |
| 556 |
< |
tauTemp(9) = tauTemp(9) + fz * rzij |
| 557 |
< |
endif |
| 558 |
< |
endif |
| 490 |
> |
call do_pair(Atype_i,Atype_j,i,j,r,rxij,ryij,rzij) |
| 491 |
> |
endif |
| 492 |
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enddo inner |
| 493 |
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enddo |
| 494 |
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| 498 |
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point(natoms) = nlist + 1 |
| 499 |
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#endif |
| 500 |
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|
| 501 |
< |
else |
| 501 |
> |
else !! (update) |
| 502 |
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|
| 503 |
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! use the list to find the neighbors |
| 504 |
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do i = 1, nrow |
| 506 |
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JEND = POINT(i+1) - 1 |
| 507 |
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! check thiat molecule i has neighbors |
| 508 |
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if (jbeg .le. jend) then |
| 509 |
+ |
|
| 510 |
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#ifdef IS_MPI |
| 511 |
|
ljAtype_i => identPtrListRow(i)%this |
| 578 |
– |
rxi = qRow(1,i) |
| 579 |
– |
ryi = qRow(2,i) |
| 580 |
– |
rzi = qRow(3,i) |
| 512 |
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#else |
| 513 |
< |
ljAtype_i => identPtrList(i)%this |
| 583 |
< |
rxi = q(1,i) |
| 584 |
< |
ryi = q(2,i) |
| 585 |
< |
rzi = q(3,i) |
| 513 |
> |
ljAtype_i => identPtrList(i)%this |
| 514 |
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#endif |
| 515 |
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do jnab = jbeg, jend |
| 516 |
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j = list(jnab) |
| 517 |
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#ifdef IS_MPI |
| 518 |
|
ljAtype_j = identPtrListColumn(j)%this |
| 519 |
< |
rxij = wrap(rxi - qCol(1,j), 1) |
| 520 |
< |
ryij = wrap(ryi - qCol(2,j), 2) |
| 521 |
< |
rzij = wrap(rzi - qCol(3,j), 3) |
| 519 |
> |
call get_interatomic_vector(i,j,qRow(:,i),qCol(:,j),& |
| 520 |
> |
rxij,ryij,rzij,rijsq,r) |
| 521 |
> |
|
| 522 |
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#else |
| 523 |
|
ljAtype_j = identPtrList(j)%this |
| 524 |
< |
rxij = wrap(rxi - q(1,j), 1) |
| 525 |
< |
ryij = wrap(ryi - q(2,j), 2) |
| 598 |
< |
rzij = wrap(rzi - q(3,j), 3) |
| 524 |
> |
call get_interatomic_vector(i,j,q(:,i),q(:,j),& |
| 525 |
> |
rxij,ryij,rzij,rijsq,r) |
| 526 |
|
#endif |
| 527 |
< |
rijsq = rxij*rxij + ryij*ryij + rzij*rzij |
| 601 |
< |
|
| 602 |
< |
if (rijsq < rcutsq) then |
| 603 |
< |
|
| 604 |
< |
r = dsqrt(rijsq) |
| 605 |
< |
|
| 606 |
< |
call getLJPot(r,pot,dudr,ljAtype_i,ljAtype_j) |
| 607 |
< |
#ifdef IS_MPI |
| 608 |
< |
eRow(i) = eRow(i) + pot*0.5 |
| 609 |
< |
eCol(i) = eCol(i) + pot*0.5 |
| 610 |
< |
#else |
| 611 |
< |
pe = pe + pot |
| 612 |
< |
#endif |
| 613 |
< |
|
| 614 |
< |
drdx = -rxij / r |
| 615 |
< |
drdy = -ryij / r |
| 616 |
< |
drdz = -rzij / r |
| 617 |
< |
|
| 618 |
< |
fx = dudr * drdx |
| 619 |
< |
fy = dudr * drdy |
| 620 |
< |
fz = dudr * drdz |
| 621 |
< |
|
| 622 |
< |
#ifdef IS_MPI |
| 623 |
< |
fCol(1,j) = fCol(1,j) - fx |
| 624 |
< |
fCol(2,j) = fCol(2,j) - fy |
| 625 |
< |
fCol(3,j) = fCol(3,j) - fz |
| 626 |
< |
|
| 627 |
< |
fRow(1,j) = fRow(1,j) + fx |
| 628 |
< |
fRow(2,j) = fRow(2,j) + fy |
| 629 |
< |
fRow(3,j) = fRow(3,j) + fz |
| 630 |
< |
#else |
| 631 |
< |
f(1,j) = f(1,j) - fx |
| 632 |
< |
f(2,j) = f(2,j) - fy |
| 633 |
< |
f(3,j) = f(3,j) - fz |
| 634 |
< |
f(1,i) = f(1,i) + fx |
| 635 |
< |
f(2,i) = f(2,i) + fy |
| 636 |
< |
f(3,i) = f(3,i) + fz |
| 637 |
< |
#endif |
| 638 |
< |
|
| 639 |
< |
if (do_stress) then |
| 640 |
< |
tauTemp(1) = tauTemp(1) + fx * rxij |
| 641 |
< |
tauTemp(2) = tauTemp(2) + fx * ryij |
| 642 |
< |
tauTemp(3) = tauTemp(3) + fx * rzij |
| 643 |
< |
tauTemp(4) = tauTemp(4) + fy * rxij |
| 644 |
< |
tauTemp(5) = tauTemp(5) + fy * ryij |
| 645 |
< |
tauTemp(6) = tauTemp(6) + fy * rzij |
| 646 |
< |
tauTemp(7) = tauTemp(7) + fz * rxij |
| 647 |
< |
tauTemp(8) = tauTemp(8) + fz * ryij |
| 648 |
< |
tauTemp(9) = tauTemp(9) + fz * rzij |
| 649 |
< |
endif |
| 650 |
< |
|
| 651 |
< |
|
| 652 |
< |
endif |
| 527 |
> |
call do_pair(i,j,r,rxij,ryij,rzij) |
| 528 |
|
enddo |
| 529 |
|
endif |
| 530 |
|
enddo |
| 536 |
|
!!distribute forces |
| 537 |
|
|
| 538 |
|
call scatter(fRow,f,plan_row3d) |
| 539 |
< |
call scatter(fCol,fMPITemp,plan_col3d) |
| 539 |
> |
call scatter(fCol,fTemp,plan_col3d) |
| 540 |
|
|
| 541 |
|
do i = 1,nlocal |
| 542 |
< |
f(1:3,i) = f(1:3,i) + fMPITemp(1:3,i) |
| 542 |
> |
f(1:3,i) = f(1:3,i) + fTemp(1:3,i) |
| 543 |
|
end do |
| 544 |
|
|
| 545 |
< |
|
| 546 |
< |
call scatter(tRow,t,plan_row3d) |
| 547 |
< |
call scatter(tCol,tMPITemp,plan_col3d) |
| 545 |
> |
if (do_torque) then |
| 546 |
> |
call scatter(tRow,t,plan_row3d) |
| 547 |
> |
call scatter(tCol,tTemp,plan_col3d) |
| 548 |
|
|
| 549 |
< |
do i = 1,nlocal |
| 550 |
< |
t(1:3,i) = t(1:3,i) + tMPITemp(1:3,i) |
| 551 |
< |
end do |
| 549 |
> |
do i = 1,nlocal |
| 550 |
> |
t(1:3,i) = t(1:3,i) + tTemp(1:3,i) |
| 551 |
> |
end do |
| 552 |
> |
endif |
| 553 |
|
|
| 678 |
– |
|
| 554 |
|
if (do_pot) then |
| 555 |
|
! scatter/gather pot_row into the members of my column |
| 556 |
|
call scatter(eRow,eTemp,plan_row) |
| 560 |
|
do i = 1, nlocal |
| 561 |
|
pe_local = pe_local + eTemp(i) |
| 562 |
|
enddo |
| 563 |
< |
if (newtons_thrd) then |
| 564 |
< |
eTemp = 0.0E0_DP |
| 565 |
< |
call scatter(eCol,eTemp,plan_col) |
| 566 |
< |
do i = 1, nlocal |
| 567 |
< |
pe_local = pe_local + eTemp(i) |
| 568 |
< |
enddo |
| 569 |
< |
endif |
| 563 |
> |
|
| 564 |
> |
eTemp = 0.0E0_DP |
| 565 |
> |
call scatter(eCol,eTemp,plan_col) |
| 566 |
> |
do i = 1, nlocal |
| 567 |
> |
pe_local = pe_local + eTemp(i) |
| 568 |
> |
enddo |
| 569 |
> |
|
| 570 |
|
pe = pe_local |
| 571 |
|
endif |
| 572 |
< |
|
| 572 |
> |
#else |
| 573 |
> |
! Copy local array into return array for c |
| 574 |
> |
f = fTemp |
| 575 |
> |
t = tTemp |
| 576 |
|
#endif |
| 577 |
|
|
| 578 |
|
potE = pe |
| 587 |
|
#endif |
| 588 |
|
endif |
| 589 |
|
|
| 712 |
– |
|
| 590 |
|
end subroutine do_force_loop |
| 591 |
|
|
| 592 |
|
|
| 593 |
|
|
| 594 |
+ |
|
| 595 |
+ |
|
| 596 |
+ |
|
| 597 |
+ |
|
| 598 |
+ |
|
| 599 |
+ |
|
| 600 |
+ |
|
| 601 |
+ |
!! Calculate any pre-force loop components and update nlist if necessary. |
| 602 |
+ |
subroutine do_preForce(updateNlist) |
| 603 |
+ |
logical, intent(inout) :: updateNlist |
| 604 |
+ |
|
| 605 |
+ |
|
| 606 |
+ |
|
| 607 |
+ |
end subroutine do_preForce |
| 608 |
+ |
|
| 609 |
+ |
|
| 610 |
+ |
|
| 611 |
+ |
|
| 612 |
+ |
|
| 613 |
+ |
|
| 614 |
+ |
|
| 615 |
+ |
|
| 616 |
+ |
|
| 617 |
+ |
|
| 618 |
+ |
|
| 619 |
+ |
|
| 620 |
+ |
|
| 621 |
+ |
!! Calculate any post force loop components, i.e. reaction field, etc. |
| 622 |
+ |
subroutine do_postForce() |
| 623 |
+ |
|
| 624 |
+ |
|
| 625 |
+ |
|
| 626 |
+ |
end subroutine do_postForce |
| 627 |
+ |
|
| 628 |
+ |
|
| 629 |
+ |
|
| 630 |
+ |
|
| 631 |
+ |
|
| 632 |
+ |
|
| 633 |
+ |
|
| 634 |
+ |
|
| 635 |
+ |
|
| 636 |
+ |
|
| 637 |
+ |
|
| 638 |
+ |
|
| 639 |
+ |
|
| 640 |
+ |
|
| 641 |
+ |
|
| 642 |
+ |
|
| 643 |
+ |
|
| 644 |
+ |
subroutine do_pair(atype_i,atype_j,i,j,r_ij,rx_ij,ry_ij,rz_ij) |
| 645 |
+ |
type (atype ), pointer, intent(inout) :: atype_i |
| 646 |
+ |
type (atype ), pointer, intent(inout) :: atype_j |
| 647 |
+ |
integer :: i |
| 648 |
+ |
integer :: j |
| 649 |
+ |
real ( kind = dp ), intent(inout) :: rx_ij |
| 650 |
+ |
real ( kind = dp ), intent(inout) :: ry_ij |
| 651 |
+ |
real ( kind = dp ), intent(inout) :: rz_ij |
| 652 |
+ |
|
| 653 |
+ |
|
| 654 |
+ |
real( kind = dp ) :: fx = 0.0_dp |
| 655 |
+ |
real( kind = dp ) :: fy = 0.0_dp |
| 656 |
+ |
real( kind = dp ) :: fz = 0.0_dp |
| 657 |
+ |
|
| 658 |
+ |
real( kind = dp ) :: drdx = 0.0_dp |
| 659 |
+ |
real( kind = dp ) :: drdy = 0.0_dp |
| 660 |
+ |
real( kind = dp ) :: drdz = 0.0_dp |
| 661 |
+ |
|
| 662 |
+ |
|
| 663 |
+ |
|
| 664 |
+ |
|
| 665 |
+ |
|
| 666 |
+ |
|
| 667 |
+ |
call getLJForce(r,pot,dudr,ljAtype_i,ljAtype_j) |
| 668 |
+ |
|
| 669 |
+ |
#ifdef IS_MPI |
| 670 |
+ |
eRow(i) = eRow(i) + pot*0.5 |
| 671 |
+ |
eCol(i) = eCol(i) + pot*0.5 |
| 672 |
+ |
#else |
| 673 |
+ |
pe = pe + pot |
| 674 |
+ |
#endif |
| 675 |
+ |
|
| 676 |
+ |
drdx = -rxij / r |
| 677 |
+ |
drdy = -ryij / r |
| 678 |
+ |
drdz = -rzij / r |
| 679 |
+ |
|
| 680 |
+ |
fx = dudr * drdx |
| 681 |
+ |
fy = dudr * drdy |
| 682 |
+ |
fz = dudr * drdz |
| 683 |
+ |
|
| 684 |
+ |
|
| 685 |
+ |
|
| 686 |
+ |
|
| 687 |
+ |
|
| 688 |
+ |
|
| 689 |
+ |
|
| 690 |
+ |
#ifdef IS_MPI |
| 691 |
+ |
fCol(1,j) = fCol(1,j) - fx |
| 692 |
+ |
fCol(2,j) = fCol(2,j) - fy |
| 693 |
+ |
fCol(3,j) = fCol(3,j) - fz |
| 694 |
+ |
|
| 695 |
+ |
fRow(1,j) = fRow(1,j) + fx |
| 696 |
+ |
fRow(2,j) = fRow(2,j) + fy |
| 697 |
+ |
fRow(3,j) = fRow(3,j) + fz |
| 698 |
+ |
#else |
| 699 |
+ |
fTemp(1,j) = fTemp(1,j) - fx |
| 700 |
+ |
fTemp(2,j) = fTemp(2,j) - fy |
| 701 |
+ |
fTemp(3,j) = fTemp(3,j) - fz |
| 702 |
+ |
fTemp(1,i) = fTemp(1,i) + fx |
| 703 |
+ |
fTemp(2,i) = fTemp(2,i) + fy |
| 704 |
+ |
fTemp(3,i) = fTemp(3,i) + fz |
| 705 |
+ |
#endif |
| 706 |
+ |
|
| 707 |
+ |
if (do_stress) then |
| 708 |
+ |
tauTemp(1) = tauTemp(1) + fx * rxij |
| 709 |
+ |
tauTemp(2) = tauTemp(2) + fx * ryij |
| 710 |
+ |
tauTemp(3) = tauTemp(3) + fx * rzij |
| 711 |
+ |
tauTemp(4) = tauTemp(4) + fy * rxij |
| 712 |
+ |
tauTemp(5) = tauTemp(5) + fy * ryij |
| 713 |
+ |
tauTemp(6) = tauTemp(6) + fy * rzij |
| 714 |
+ |
tauTemp(7) = tauTemp(7) + fz * rxij |
| 715 |
+ |
tauTemp(8) = tauTemp(8) + fz * ryij |
| 716 |
+ |
tauTemp(9) = tauTemp(9) + fz * rzij |
| 717 |
+ |
endif |
| 718 |
+ |
|
| 719 |
+ |
|
| 720 |
+ |
|
| 721 |
+ |
end subroutine do_pair |
| 722 |
+ |
|
| 723 |
+ |
|
| 724 |
+ |
|
| 725 |
+ |
|
| 726 |
+ |
|
| 727 |
+ |
|
| 728 |
+ |
|
| 729 |
+ |
|
| 730 |
+ |
|
| 731 |
+ |
|
| 732 |
+ |
|
| 733 |
+ |
|
| 734 |
+ |
|
| 735 |
+ |
|
| 736 |
+ |
|
| 737 |
+ |
|
| 738 |
+ |
subroutine get_interatomic_vector(q_i,q_j,rx_ij,ry_ij,rz_ij,r_sq,r_ij) |
| 739 |
+ |
!---------------- Arguments------------------------------- |
| 740 |
+ |
!! index i |
| 741 |
+ |
|
| 742 |
+ |
!! Position array |
| 743 |
+ |
real (kind = dp), dimension(3) :: q_i |
| 744 |
+ |
real (kind = dp), dimension(3) :: q_j |
| 745 |
+ |
!! x component of vector between i and j |
| 746 |
+ |
real ( kind = dp ), intent(out) :: rx_ij |
| 747 |
+ |
!! y component of vector between i and j |
| 748 |
+ |
real ( kind = dp ), intent(out) :: ry_ij |
| 749 |
+ |
!! z component of vector between i and j |
| 750 |
+ |
real ( kind = dp ), intent(out) :: rz_ij |
| 751 |
+ |
!! magnitude of r squared |
| 752 |
+ |
real ( kind = dp ), intent(out) :: r_sq |
| 753 |
+ |
!! magnitude of vector r between atoms i and j. |
| 754 |
+ |
real ( kind = dp ), intent(out) :: r_ij |
| 755 |
+ |
!! wrap into periodic box. |
| 756 |
+ |
logical, intent(in) :: wrap |
| 757 |
+ |
|
| 758 |
+ |
!--------------- Local Variables--------------------------- |
| 759 |
+ |
!! Distance between i and j |
| 760 |
+ |
real( kind = dp ) :: d(3) |
| 761 |
+ |
!---------------- END DECLARATIONS------------------------- |
| 762 |
+ |
|
| 763 |
+ |
|
| 764 |
+ |
! Find distance between i and j |
| 765 |
+ |
d(1:3) = q_i(1:3) - q_j(1:3) |
| 766 |
+ |
|
| 767 |
+ |
! Wrap back into periodic box if necessary |
| 768 |
+ |
if ( wrap ) then |
| 769 |
+ |
d(1:3) = d(1:3) - thisSim%box(1:3) * sign(1.0_dp,thisSim%box(1:3)) * & |
| 770 |
+ |
int(abs(d(1:3)/thisSim%box(1:3) + 0.5_dp) |
| 771 |
+ |
end if |
| 772 |
+ |
|
| 773 |
+ |
! Find Magnitude of the vector |
| 774 |
+ |
r_sq = dot_product(d,d) |
| 775 |
+ |
r_ij = sqrt(r_sq) |
| 776 |
+ |
|
| 777 |
+ |
! Set each component for force calculation |
| 778 |
+ |
rx_ij = d(1) |
| 779 |
+ |
ry_ij = d(2) |
| 780 |
+ |
rz_ij = d(3) |
| 781 |
+ |
|
| 782 |
+ |
|
| 783 |
+ |
end subroutine get_interatomic_vector |
| 784 |
+ |
|
| 785 |
+ |
subroutine zero_module_variables() |
| 786 |
+ |
|
| 787 |
+ |
#ifndef IS_MPI |
| 788 |
+ |
|
| 789 |
+ |
pe = 0.0E0_DP |
| 790 |
+ |
tauTemp = 0.0_dp |
| 791 |
+ |
fTemp = 0.0_dp |
| 792 |
+ |
tTemp = 0.0_dp |
| 793 |
+ |
#else |
| 794 |
+ |
qRow = 0.0_dp |
| 795 |
+ |
qCol = 0.0_dp |
| 796 |
+ |
|
| 797 |
+ |
muRow = 0.0_dp |
| 798 |
+ |
muCol = 0.0_dp |
| 799 |
+ |
|
| 800 |
+ |
u_lRow = 0.0_dp |
| 801 |
+ |
u_lCol = 0.0_dp |
| 802 |
+ |
|
| 803 |
+ |
ARow = 0.0_dp |
| 804 |
+ |
ACol = 0.0_dp |
| 805 |
+ |
|
| 806 |
+ |
fRow = 0.0_dp |
| 807 |
+ |
fCol = 0.0_dp |
| 808 |
+ |
|
| 809 |
+ |
|
| 810 |
+ |
tRow = 0.0_dp |
| 811 |
+ |
tCol = 0.0_dp |
| 812 |
+ |
|
| 813 |
+ |
|
| 814 |
+ |
|
| 815 |
+ |
eRow = 0.0_dp |
| 816 |
+ |
eCol = 0.0_dp |
| 817 |
+ |
eTemp = 0.0_dp |
| 818 |
+ |
#endif |
| 819 |
+ |
|
| 820 |
+ |
end subroutine zero_module_variables |
| 821 |
+ |
|
| 822 |
+ |
#ifdef IS_MPI |
| 823 |
+ |
!! Function to properly build neighbor lists in MPI using newtons 3rd law. |
| 824 |
+ |
!! We don't want 2 processors doing the same i j pair twice. |
| 825 |
+ |
!! Also checks to see if i and j are the same particle. |
| 826 |
+ |
function mpi_cycle_jLoop(i,j) result(do_cycle) |
| 827 |
+ |
!--------------- Arguments-------------------------- |
| 828 |
+ |
! Index i |
| 829 |
+ |
integer,intent(in) :: i |
| 830 |
+ |
! Index j |
| 831 |
+ |
integer,intent(in) :: j |
| 832 |
+ |
! Result do_cycle |
| 833 |
+ |
logical :: do_cycle |
| 834 |
+ |
!--------------- Local variables-------------------- |
| 835 |
+ |
integer :: tag_i |
| 836 |
+ |
integer :: tag_j |
| 837 |
+ |
!--------------- END DECLARATIONS------------------ |
| 838 |
+ |
tag_i = tagRow(i) |
| 839 |
+ |
tag_j = tagColumn(j) |
| 840 |
+ |
|
| 841 |
+ |
do_cycle = .false. |
| 842 |
+ |
|
| 843 |
+ |
if (tag_i == tag_j) then |
| 844 |
+ |
do_cycle = .true. |
| 845 |
+ |
return |
| 846 |
+ |
end if |
| 847 |
+ |
|
| 848 |
+ |
if (tag_i < tag_j) then |
| 849 |
+ |
if (mod(tag_i + tag_j,2) == 0) do_cycle = .true. |
| 850 |
+ |
return |
| 851 |
+ |
else |
| 852 |
+ |
if (mod(tag_i + tag_j,2) == 1) do_cycle = .true. |
| 853 |
+ |
endif |
| 854 |
+ |
end function mpi_cycle_jLoop |
| 855 |
+ |
#endif |
| 856 |
+ |
|
| 857 |
|
end module do_Forces |
