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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 1.11 2003-03-11 23:13:06 gezelter Exp $, $Date: 2003-03-11 23:13:06 $, $Name: not supported by cvs2svn $, $Revision: 1.11 $ |
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> |
!! @version $Id: do_Forces.F90,v 1.19 2003-03-13 17:45:54 gezelter Exp $, $Date: 2003-03-13 17:45:54 $, $Name: not supported by cvs2svn $, $Revision: 1.19 $ |
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module do_Forces |
| 12 |
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use simulation |
| 13 |
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use definitions |
| 14 |
< |
use forceGlobals |
| 15 |
< |
use atype_typedefs |
| 16 |
< |
use neighborLists |
| 17 |
< |
|
| 18 |
< |
|
| 14 |
> |
use atype_module |
| 15 |
> |
use neighborLists |
| 16 |
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use lj |
| 17 |
< |
use sticky_FF |
| 17 |
> |
use sticky_pair |
| 18 |
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use dipole_dipole |
| 19 |
< |
use gb_FF |
| 19 |
> |
use reaction_field |
| 20 |
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|
| 21 |
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#ifdef IS_MPI |
| 22 |
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use mpiSimulation |
| 24 |
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implicit none |
| 25 |
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PRIVATE |
| 26 |
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|
| 27 |
< |
public :: do_force_loop |
| 27 |
> |
logical, save :: do_forces_initialized = .false. |
| 28 |
> |
logical, save :: FF_uses_LJ |
| 29 |
> |
logical, save :: FF_uses_sticky |
| 30 |
> |
logical, save :: FF_uses_dipoles |
| 31 |
> |
logical, save :: FF_uses_RF |
| 32 |
> |
logical, save :: FF_uses_GB |
| 33 |
> |
logical, save :: FF_uses_EAM |
| 34 |
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|
| 35 |
+ |
public :: init_FF |
| 36 |
+ |
public :: do_force_loop |
| 37 |
+ |
|
| 38 |
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contains |
| 39 |
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|
| 40 |
+ |
subroutine init_FF(LJ_mix_policy, use_RF_c, thisStat) |
| 41 |
+ |
logical(kind = 2), intent(in) :: use_RF_c |
| 42 |
+ |
logical :: use_RF_f |
| 43 |
+ |
integer, intent(out) :: thisStat |
| 44 |
+ |
integer :: my_status, nMatches |
| 45 |
+ |
character(len = 100) :: LJ_mix_Policy |
| 46 |
+ |
integer, pointer :: MatchList(:) |
| 47 |
+ |
|
| 48 |
+ |
!! Fortran's version of a cast: |
| 49 |
+ |
use_RF_f = use_RF_c |
| 50 |
+ |
|
| 51 |
+ |
!! assume things are copacetic, unless they aren't |
| 52 |
+ |
thisStat = 0 |
| 53 |
+ |
|
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!! init_FF is called *after* all of the atom types have been |
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+ |
!! defined in atype_module using the new_atype subroutine. |
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!! |
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!! this will scan through the known atypes and figure out what |
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!! interactions are used by the force field. |
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+ |
|
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+ |
FF_uses_LJ = .false. |
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+ |
FF_uses_sticky = .false. |
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+ |
FF_uses_dipoles = .false. |
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+ |
FF_uses_GB = .false. |
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+ |
FF_uses_EAM = .false. |
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+ |
|
| 66 |
+ |
call getMatchingElementList(atypes, "is_LJ", .true., nMatches, MatchList) |
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+ |
deallocate(MatchList) |
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if (nMatches .gt. 0) FF_uses_LJ = .true. |
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+ |
|
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+ |
call getMatchingElementList(atypes, "is_DP", .true., nMatches, MatchList) |
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+ |
deallocate(MatchList) |
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+ |
if (nMatches .gt. 0) FF_uses_dipoles = .true. |
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+ |
|
| 74 |
+ |
call getMatchingElementList(atypes, "is_Sticky", .true., nMatches, & |
| 75 |
+ |
MatchList) |
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deallocate(MatchList) |
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+ |
if (nMatches .gt. 0) FF_uses_Sticky = .true. |
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+ |
|
| 79 |
+ |
call getMatchingElementList(atypes, "is_GB", .true., nMatches, MatchList) |
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deallocate(MatchList) |
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+ |
if (nMatches .gt. 0) FF_uses_GB = .true. |
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+ |
|
| 83 |
+ |
call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList) |
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deallocate(MatchList) |
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+ |
if (nMatches .gt. 0) FF_uses_EAM = .true. |
| 86 |
+ |
|
| 87 |
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!! check to make sure the use_RF setting makes sense |
| 88 |
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if (use_RF_f) then |
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if (FF_uses_dipoles) then |
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FF_uses_RF = .true. |
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call initialize_rf() |
| 92 |
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else |
| 93 |
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write(default_error,*) 'Using Reaction Field with no dipoles? Huh?' |
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thisStat = -1 |
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return |
| 96 |
+ |
endif |
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endif |
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+ |
|
| 99 |
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call init_lj_FF(LJ_mix_Policy, my_status) |
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if (my_status /= 0) then |
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thisStat = -1 |
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return |
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end if |
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+ |
|
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call check_sticky_FF(my_status) |
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if (my_status /= 0) then |
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thisStat = -1 |
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return |
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end if |
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|
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do_forces_initialized = .true. |
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|
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end subroutine init_FF |
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+ |
|
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+ |
|
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|
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!! Does force loop over i,j pairs. Calls do_pair to calculates forces. |
| 118 |
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!-------------------------------------------------------------> |
| 119 |
< |
subroutine do_force_loop(q,A,mu,u_l,f,t,tau,potE,do_pot,FFerror) |
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> |
subroutine do_force_loop(q, A, u_l, f, t, tau, pot, do_pot_c, do_stress_c, & |
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> |
error) |
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!! Position array provided by C, dimensioned by getNlocal |
| 122 |
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real ( kind = dp ), dimension(3,getNlocal()) :: q |
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!! Rotation Matrix for each long range particle in simulation. |
| 124 |
< |
real( kind = dp), dimension(9,getNlocal()) :: A |
| 41 |
< |
|
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< |
!! Magnitude dipole moment |
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< |
real( kind = dp ), dimension(3,getNlocal()) :: mu |
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> |
real( kind = dp), dimension(9,getNlocal()) :: A |
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!! Unit vectors for dipoles (lab frame) |
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real( kind = dp ), dimension(3,getNlocal()) :: u_l |
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!! Force array provided by C, dimensioned by getNlocal |
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real ( kind = dp ), dimension(3,getNlocal()) :: f |
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!! Torsion array provided by C, dimensioned by getNlocal |
| 130 |
< |
real( kind = dp ), dimension(3,getNlocal()) :: t |
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< |
|
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> |
real( kind = dp ), dimension(3,getNlocal()) :: t |
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!! Stress Tensor |
| 132 |
< |
real( kind = dp), dimension(9) :: tau |
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< |
|
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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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< |
|
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> |
real( kind = dp), dimension(9) :: tau |
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> |
real ( kind = dp ) :: pot |
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> |
logical ( kind = 2) :: do_pot_c, do_stress_c |
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> |
logical :: do_pot |
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> |
logical :: do_stress |
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#ifdef IS_MPI |
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real( kind = DP ) :: pot_local |
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– |
#endif |
| 61 |
– |
|
| 62 |
– |
real( kind = DP ) :: pe |
| 63 |
– |
logical :: update_nlist |
| 64 |
– |
|
| 65 |
– |
|
| 66 |
– |
integer :: i, j, jbeg, jend, jnab, idim, jdim, idim2, jdim2, dim, dim2 |
| 67 |
– |
integer :: nlist |
| 68 |
– |
integer :: j_start |
| 69 |
– |
|
| 70 |
– |
real( kind = DP ) :: r_ij, pot, ftmp, dudr, d2, drdx1, kt1, kt2, kt3, ktmp |
| 71 |
– |
|
| 72 |
– |
real( kind = DP ) :: rx_ij, ry_ij, rz_ij, rijsq |
| 73 |
– |
real( kind = DP ) :: rlistsq, rcutsq, rlist, rcut |
| 74 |
– |
|
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– |
! a rig that need to be fixed. |
| 76 |
– |
#ifdef IS_MPI |
| 77 |
– |
real( kind = dp ) :: pe_local |
| 78 |
– |
integer :: nlocal |
| 79 |
– |
#endif |
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integer :: nrow |
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|
integer :: ncol |
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< |
integer :: natoms |
| 141 |
> |
#endif |
| 142 |
> |
integer :: nlocal |
| 143 |
> |
integer :: natoms |
| 144 |
> |
logical :: update_nlist |
| 145 |
> |
integer :: i, j, jbeg, jend, jnab |
| 146 |
> |
integer :: nlist |
| 147 |
> |
real( kind = DP ) :: rijsq, rlistsq, rcutsq, rlist, rcut |
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> |
real(kind=dp),dimension(3) :: d |
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> |
real(kind=dp) :: rfpot, mu_i, virial |
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> |
integer :: me_i |
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> |
logical :: is_dp_i |
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|
integer :: neighborListSize |
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< |
integer :: listerror |
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< |
!! should we calculate the stress tensor |
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< |
logical :: do_stress = .false. |
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< |
FFerror = 0 |
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> |
integer :: listerror, error |
| 154 |
> |
integer :: localError |
| 155 |
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|
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< |
! Make sure we are properly initialized. |
| 157 |
< |
if (.not. isFFInit) then |
| 91 |
< |
write(default_error,*) "ERROR: lj_FF has not been properly initialized" |
| 92 |
< |
FFerror = -1 |
| 93 |
< |
return |
| 94 |
< |
endif |
| 156 |
> |
!! initialize local variables |
| 157 |
> |
|
| 158 |
|
#ifdef IS_MPI |
| 159 |
< |
if (.not. isMPISimSet()) then |
| 160 |
< |
write(default_error,*) "ERROR: mpiSimulation has not been properly initialized" |
| 161 |
< |
FFerror = -1 |
| 162 |
< |
return |
| 163 |
< |
endif |
| 159 |
> |
nlocal = getNlocal() |
| 160 |
> |
nrow = getNrow(plan_row) |
| 161 |
> |
ncol = getNcol(plan_col) |
| 162 |
> |
#else |
| 163 |
> |
nlocal = getNlocal() |
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> |
natoms = nlocal |
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|
#endif |
| 166 |
< |
|
| 167 |
< |
!! initialize local variables |
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< |
natoms = getNlocal() |
| 105 |
< |
call getRcut(rcut,rcut2=rcutsq) |
| 166 |
> |
|
| 167 |
> |
call getRcut(rcut,rc2=rcutsq) |
| 168 |
|
call getRlist(rlist,rlistsq) |
| 169 |
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|
| 170 |
< |
!! See if we need to update neighbor lists |
| 171 |
< |
call check(q, update_nlist) |
| 172 |
< |
|
| 173 |
< |
!--------------WARNING........................... |
| 174 |
< |
! Zero variables, NOTE:::: Forces are zeroed in C |
| 175 |
< |
! Zeroing them here could delete previously computed |
| 114 |
< |
! Forces. |
| 115 |
< |
!------------------------------------------------ |
| 116 |
< |
call zero_module_variables() |
| 170 |
> |
call check_initialization(localError) |
| 171 |
> |
if ( localError .ne. 0 ) then |
| 172 |
> |
error = -1 |
| 173 |
> |
return |
| 174 |
> |
end if |
| 175 |
> |
call zero_work_arrays() |
| 176 |
|
|
| 177 |
< |
! communicate MPI positions |
| 177 |
> |
do_pot = do_pot_c |
| 178 |
> |
do_stress = do_stress_c |
| 179 |
> |
|
| 180 |
> |
! Gather all information needed by all force loops: |
| 181 |
> |
|
| 182 |
|
#ifdef IS_MPI |
| 183 |
+ |
|
| 184 |
|
call gather(q,q_Row,plan_row3d) |
| 185 |
|
call gather(q,q_Col,plan_col3d) |
| 186 |
+ |
|
| 187 |
+ |
if (FF_UsesDirectionalAtoms() .and. SimUsesDirectionalAtoms()) then |
| 188 |
+ |
call gather(u_l,u_l_Row,plan_row3d) |
| 189 |
+ |
call gather(u_l,u_l_Col,plan_col3d) |
| 190 |
+ |
|
| 191 |
+ |
call gather(A,A_Row,plan_row_rotation) |
| 192 |
+ |
call gather(A,A_Col,plan_col_rotation) |
| 193 |
+ |
endif |
| 194 |
|
|
| 123 |
– |
call gather(u_l,u_l_Row,plan_row3d) |
| 124 |
– |
call gather(u_l,u_l_Col,plan_col3d) |
| 125 |
– |
|
| 126 |
– |
call gather(A,A_Row,plan_row_rotation) |
| 127 |
– |
call gather(A,A_Col,plan_col_rotation) |
| 195 |
|
#endif |
| 196 |
< |
|
| 197 |
< |
|
| 196 |
> |
|
| 197 |
> |
if (FF_RequiresPrepairCalc() .and. SimRequiresPrepairCalc()) then |
| 198 |
> |
!! See if we need to update neighbor lists |
| 199 |
> |
call checkNeighborList(nlocal, q, rcut, rlist, update_nlist) |
| 200 |
> |
!! if_mpi_gather_stuff_for_prepair |
| 201 |
> |
!! do_prepair_loop_if_needed |
| 202 |
> |
!! if_mpi_scatter_stuff_from_prepair |
| 203 |
> |
!! if_mpi_gather_stuff_from_prepair_to_main_loop |
| 204 |
> |
else |
| 205 |
> |
!! See if we need to update neighbor lists |
| 206 |
> |
call checkNeighborList(nlocal, q, rcut, rlist, update_nlist) |
| 207 |
> |
endif |
| 208 |
> |
|
| 209 |
|
#ifdef IS_MPI |
| 210 |
|
|
| 211 |
|
if (update_nlist) then |
| 212 |
|
|
| 213 |
< |
! save current configuration, contruct neighbor list, |
| 214 |
< |
! and calculate forces |
| 215 |
< |
call save_neighborList(q) |
| 213 |
> |
!! save current configuration, construct neighbor list, |
| 214 |
> |
!! and calculate forces |
| 215 |
> |
call saveNeighborList(q) |
| 216 |
|
|
| 217 |
|
neighborListSize = getNeighborListSize() |
| 218 |
< |
nlist = 0 |
| 218 |
> |
nlist = 0 |
| 219 |
|
|
| 142 |
– |
nrow = getNrow(plan_row) |
| 143 |
– |
ncol = getNcol(plan_col) |
| 144 |
– |
nlocal = getNlocal() |
| 145 |
– |
|
| 220 |
|
do i = 1, nrow |
| 221 |
|
point(i) = nlist + 1 |
| 222 |
|
|
| 223 |
|
inner: do j = 1, ncol |
| 224 |
|
|
| 225 |
< |
if (check_exclude(i,j)) cycle inner: |
| 226 |
< |
|
| 225 |
> |
if (skipThisPair(i,j)) cycle inner |
| 226 |
> |
|
| 227 |
|
call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq) |
| 228 |
< |
|
| 228 |
> |
|
| 229 |
|
if (rijsq < rlistsq) then |
| 230 |
|
|
| 231 |
|
nlist = nlist + 1 |
| 232 |
|
|
| 233 |
|
if (nlist > neighborListSize) then |
| 234 |
< |
call expandList(listerror) |
| 234 |
> |
call expandNeighborList(nlocal, listerror) |
| 235 |
|
if (listerror /= 0) then |
| 236 |
< |
FFerror = -1 |
| 236 |
> |
error = -1 |
| 237 |
|
write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
| 238 |
|
return |
| 239 |
|
end if |
| 242 |
|
list(nlist) = j |
| 243 |
|
|
| 244 |
|
if (rijsq < rcutsq) then |
| 245 |
< |
call do_pair(i, j, rijsq, d) |
| 245 |
> |
call do_pair(i, j, rijsq, d, do_pot, do_stress) |
| 246 |
|
endif |
| 247 |
|
endif |
| 248 |
|
enddo inner |
| 250 |
|
|
| 251 |
|
point(nrow + 1) = nlist + 1 |
| 252 |
|
|
| 253 |
< |
else !! (update) |
| 253 |
> |
else !! (of update_check) |
| 254 |
|
|
| 255 |
|
! use the list to find the neighbors |
| 256 |
|
do i = 1, nrow |
| 263 |
|
j = list(jnab) |
| 264 |
|
|
| 265 |
|
call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq) |
| 266 |
< |
call do_pair(i, j, rijsq, d) |
| 266 |
> |
call do_pair(i, j, rijsq, d, do_pot, do_stress) |
| 267 |
|
|
| 268 |
|
enddo |
| 269 |
|
endif |
| 270 |
|
enddo |
| 271 |
|
endif |
| 272 |
< |
|
| 272 |
> |
|
| 273 |
|
#else |
| 274 |
|
|
| 275 |
|
if (update_nlist) then |
| 276 |
|
|
| 277 |
|
! save current configuration, contruct neighbor list, |
| 278 |
|
! and calculate forces |
| 279 |
< |
call save_neighborList(q) |
| 279 |
> |
call saveNeighborList(q) |
| 280 |
|
|
| 281 |
|
neighborListSize = getNeighborListSize() |
| 282 |
|
nlist = 0 |
| 283 |
< |
|
| 283 |
> |
|
| 284 |
|
do i = 1, natoms-1 |
| 285 |
|
point(i) = nlist + 1 |
| 286 |
< |
|
| 286 |
> |
|
| 287 |
|
inner: do j = i+1, natoms |
| 288 |
< |
|
| 289 |
< |
if (check_exclude(i,j)) cycle inner: |
| 290 |
< |
|
| 288 |
> |
|
| 289 |
> |
if (skipThisPair(i,j)) cycle inner |
| 290 |
> |
|
| 291 |
|
call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) |
| 292 |
|
|
| 293 |
|
if (rijsq < rlistsq) then |
| 295 |
|
nlist = nlist + 1 |
| 296 |
|
|
| 297 |
|
if (nlist > neighborListSize) then |
| 298 |
< |
call expandList(listerror) |
| 298 |
> |
call expandList(natoms, listerror) |
| 299 |
|
if (listerror /= 0) then |
| 300 |
< |
FFerror = -1 |
| 300 |
> |
error = -1 |
| 301 |
|
write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
| 302 |
|
return |
| 303 |
|
end if |
| 304 |
|
endif |
| 305 |
|
|
| 306 |
|
list(nlist) = j |
| 307 |
< |
|
| 307 |
> |
|
| 308 |
|
if (rijsq < rcutsq) then |
| 309 |
< |
call do_pair(i, j, rijsq, d) |
| 309 |
> |
call do_pair(i, j, rijsq, d, do_pot, do_stress) |
| 310 |
|
endif |
| 311 |
|
endif |
| 312 |
|
enddo inner |
| 317 |
|
else !! (update) |
| 318 |
|
|
| 319 |
|
! use the list to find the neighbors |
| 320 |
< |
do i = 1, nrow |
| 320 |
> |
do i = 1, natoms-1 |
| 321 |
|
JBEG = POINT(i) |
| 322 |
|
JEND = POINT(i+1) - 1 |
| 323 |
|
! check thiat molecule i has neighbors |
| 327 |
|
j = list(jnab) |
| 328 |
|
|
| 329 |
|
call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) |
| 330 |
< |
call do_pair(i, j, rijsq, d) |
| 330 |
> |
call do_pair(i, j, rijsq, d, do_pot, do_stress) |
| 331 |
|
|
| 332 |
|
enddo |
| 333 |
|
endif |
| 336 |
|
|
| 337 |
|
#endif |
| 338 |
|
|
| 339 |
+ |
! phew, done with main loop. |
| 340 |
|
|
| 341 |
|
#ifdef IS_MPI |
| 267 |
– |
!! distribute all reaction field stuff (or anything for post-pair): |
| 268 |
– |
call scatter(rflRow,rflTemp1,plan_row3d) |
| 269 |
– |
call scatter(rflCol,rflTemp2,plan_col3d) |
| 270 |
– |
do i = 1,nlocal |
| 271 |
– |
rflTemp(1:3,i) = rflTemp1(1:3,i) + rflTemp2(1:3,i) |
| 272 |
– |
end do |
| 273 |
– |
#endif |
| 274 |
– |
|
| 275 |
– |
! This is the post-pair loop: |
| 276 |
– |
#ifdef IS_MPI |
| 277 |
– |
|
| 278 |
– |
if (system_has_postpair_atoms) then |
| 279 |
– |
do i = 1, nlocal |
| 280 |
– |
Atype_i => identPtrListRow(i)%this |
| 281 |
– |
call do_postpair(i, Atype_i) |
| 282 |
– |
enddo |
| 283 |
– |
endif |
| 284 |
– |
|
| 285 |
– |
#else |
| 286 |
– |
|
| 287 |
– |
if (system_has_postpair_atoms) then |
| 288 |
– |
do i = 1, natoms |
| 289 |
– |
Atype_i => identPtr(i)%this |
| 290 |
– |
call do_postpair(i, Atype_i) |
| 291 |
– |
enddo |
| 292 |
– |
endif |
| 293 |
– |
|
| 294 |
– |
#endif |
| 295 |
– |
|
| 296 |
– |
|
| 297 |
– |
#ifdef IS_MPI |
| 342 |
|
!!distribute forces |
| 343 |
< |
|
| 343 |
> |
|
| 344 |
|
call scatter(f_Row,f,plan_row3d) |
| 345 |
|
call scatter(f_Col,f_temp,plan_col3d) |
| 346 |
|
do i = 1,nlocal |
| 347 |
|
f(1:3,i) = f(1:3,i) + f_temp(1:3,i) |
| 348 |
|
end do |
| 349 |
< |
|
| 350 |
< |
if (doTorque()) then |
| 349 |
> |
|
| 350 |
> |
if (FF_UsesDirectionalAtoms() .and. SimUsesDirectionalAtoms()) then |
| 351 |
|
call scatter(t_Row,t,plan_row3d) |
| 352 |
|
call scatter(t_Col,t_temp,plan_col3d) |
| 353 |
< |
|
| 353 |
> |
|
| 354 |
|
do i = 1,nlocal |
| 355 |
|
t(1:3,i) = t(1:3,i) + t_temp(1:3,i) |
| 356 |
|
end do |
| 373 |
|
pot_local = pot_local + pot_Temp(i) |
| 374 |
|
enddo |
| 375 |
|
|
| 376 |
+ |
endif |
| 377 |
+ |
#endif |
| 378 |
+ |
|
| 379 |
+ |
if (FF_RequiresPostpairCalc() .and. SimRequiresPostpairCalc()) then |
| 380 |
+ |
|
| 381 |
+ |
if (FF_uses_RF .and. SimUsesRF()) then |
| 382 |
+ |
|
| 383 |
+ |
#ifdef IS_MPI |
| 384 |
+ |
call scatter(rf_Row,rf,plan_row3d) |
| 385 |
+ |
call scatter(rf_Col,rf_Temp,plan_col3d) |
| 386 |
+ |
do i = 1,nlocal |
| 387 |
+ |
rf(1:3,i) = rf(1:3,i) + rf_Temp(1:3,i) |
| 388 |
+ |
end do |
| 389 |
+ |
#endif |
| 390 |
+ |
|
| 391 |
+ |
do i = 1, getNlocal() |
| 392 |
+ |
|
| 393 |
+ |
rfpot = 0.0_DP |
| 394 |
+ |
#ifdef IS_MPI |
| 395 |
+ |
me_i = atid_row(i) |
| 396 |
+ |
#else |
| 397 |
+ |
me_i = atid(i) |
| 398 |
+ |
#endif |
| 399 |
+ |
call getElementProperty(atypes, me_i, "is_DP", is_DP_i) |
| 400 |
+ |
if ( is_DP_i ) then |
| 401 |
+ |
call getElementProperty(atypes, me_i, "dipole_moment", mu_i) |
| 402 |
+ |
!! The reaction field needs to include a self contribution |
| 403 |
+ |
!! to the field: |
| 404 |
+ |
call accumulate_self_rf(i, mu_i, u_l) |
| 405 |
+ |
!! Get the reaction field contribution to the |
| 406 |
+ |
!! potential and torques: |
| 407 |
+ |
call reaction_field_final(i, mu_i, u_l, rfpot, t, do_pot) |
| 408 |
+ |
#ifdef IS_MPI |
| 409 |
+ |
pot_local = pot_local + rfpot |
| 410 |
+ |
#else |
| 411 |
+ |
pot = pot + rfpot |
| 412 |
+ |
#endif |
| 413 |
+ |
endif |
| 414 |
+ |
enddo |
| 415 |
+ |
endif |
| 416 |
+ |
endif |
| 417 |
+ |
|
| 418 |
+ |
|
| 419 |
+ |
#ifdef IS_MPI |
| 420 |
+ |
|
| 421 |
+ |
if (do_pot) then |
| 422 |
|
pot = pot_local |
| 423 |
+ |
!! we assume the c code will do the allreduce to get the total potential |
| 424 |
+ |
!! we could do it right here if we needed to... |
| 425 |
|
endif |
| 426 |
|
|
| 427 |
< |
if (doStress()) then |
| 428 |
< |
mpi_allreduce(tau, tau_Temp,9,mpi_double_precision,mpi_sum, & |
| 427 |
> |
if (do_stress) then |
| 428 |
> |
call mpi_allreduce(tau, tau_Temp,9,mpi_double_precision,mpi_sum, & |
| 429 |
|
mpi_comm_world,mpi_err) |
| 430 |
< |
mpi_allreduce(virial, virial_Temp,1,mpi_double_precision,mpi_sum, & |
| 430 |
> |
call mpi_allreduce(virial, virial_Temp,1,mpi_double_precision,mpi_sum, & |
| 431 |
|
mpi_comm_world,mpi_err) |
| 432 |
|
endif |
| 433 |
|
|
| 434 |
< |
#endif |
| 434 |
> |
#else |
| 435 |
|
|
| 436 |
< |
if (doStress()) then |
| 436 |
> |
if (do_stress) then |
| 437 |
|
tau = tau_Temp |
| 438 |
|
virial = virial_Temp |
| 439 |
|
endif |
| 440 |
|
|
| 441 |
+ |
#endif |
| 442 |
+ |
|
| 443 |
|
end subroutine do_force_loop |
| 444 |
|
|
| 445 |
+ |
subroutine do_pair(i, j, rijsq, d, do_pot, do_stress) |
| 446 |
|
|
| 447 |
< |
!! Calculate any pre-force loop components and update nlist if necessary. |
| 448 |
< |
subroutine do_preForce(updateNlist) |
| 449 |
< |
logical, intent(inout) :: updateNlist |
| 447 |
> |
real( kind = dp ) :: pot |
| 448 |
> |
real( kind = dp ), dimension(3,getNlocal()) :: u_l |
| 449 |
> |
real (kind=dp), dimension(9,getNlocal()) :: A |
| 450 |
> |
real (kind=dp), dimension(3,getNlocal()) :: f |
| 451 |
> |
real (kind=dp), dimension(3,getNlocal()) :: t |
| 452 |
|
|
| 453 |
< |
|
| 357 |
< |
|
| 358 |
< |
end subroutine do_preForce |
| 359 |
< |
|
| 360 |
< |
!! Calculate any post force loop components, i.e. reaction field, etc. |
| 361 |
< |
subroutine do_postForce() |
| 362 |
< |
|
| 363 |
< |
|
| 364 |
< |
|
| 365 |
< |
end subroutine do_postForce |
| 366 |
< |
|
| 367 |
< |
subroutine do_pair(i, j, rijsq, d) |
| 368 |
< |
|
| 453 |
> |
logical, intent(inout) :: do_pot, do_stress |
| 454 |
|
integer, intent(in) :: i, j |
| 455 |
< |
real ( kind = dp ), intent(in) :: rijsq |
| 455 |
> |
real ( kind = dp ), intent(inout) :: rijsq |
| 456 |
|
real ( kind = dp ) :: r |
| 457 |
|
real ( kind = dp ), intent(inout) :: d(3) |
| 373 |
– |
|
| 374 |
– |
r = sqrt(rijsq) |
| 375 |
– |
|
| 458 |
|
logical :: is_LJ_i, is_LJ_j |
| 459 |
|
logical :: is_DP_i, is_DP_j |
| 460 |
|
logical :: is_Sticky_i, is_Sticky_j |
| 461 |
|
integer :: me_i, me_j |
| 462 |
|
|
| 463 |
+ |
r = sqrt(rijsq) |
| 464 |
+ |
|
| 465 |
|
#ifdef IS_MPI |
| 466 |
|
|
| 467 |
|
me_i = atid_row(i) |
| 474 |
|
|
| 475 |
|
#endif |
| 476 |
|
|
| 393 |
– |
call getElementProperty(atypes, me_i, "is_LJ", is_LJ_i) |
| 394 |
– |
call getElementProperty(atypes, me_j, "is_LJ", is_LJ_j) |
| 477 |
|
|
| 478 |
< |
if ( is_LJ_i .and. is_LJ_j ) call do_lj_pair(i, j, d, r, pot, f) |
| 478 |
> |
if (FF_uses_LJ .and. SimUsesLJ()) then |
| 479 |
> |
call getElementProperty(atypes, me_i, "is_LJ", is_LJ_i) |
| 480 |
> |
call getElementProperty(atypes, me_j, "is_LJ", is_LJ_j) |
| 481 |
> |
|
| 482 |
> |
if ( is_LJ_i .and. is_LJ_j ) & |
| 483 |
> |
call do_lj_pair(i, j, d, r, rijsq, pot, f, do_pot, do_stress) |
| 484 |
> |
endif |
| 485 |
> |
|
| 486 |
|
|
| 487 |
< |
call getElementProperty(atypes, me_i, "is_DP", is_DP_i) |
| 488 |
< |
call getElementProperty(atypes, me_j, "is_DP", is_DP_j) |
| 489 |
< |
|
| 490 |
< |
if ( is_DP_i .and. is_DP_j ) then |
| 491 |
< |
|
| 492 |
< |
call do_dipole_pair(i, j, d, r, pot, u_l, f, t) |
| 493 |
< |
|
| 494 |
< |
if (do_reaction_field) then |
| 495 |
< |
call accumulate_rf(i, j, r_ij) |
| 487 |
> |
if (FF_uses_dipoles .and. SimUsesDipoles()) then |
| 488 |
> |
call getElementProperty(atypes, me_i, "is_DP", is_DP_i) |
| 489 |
> |
call getElementProperty(atypes, me_j, "is_DP", is_DP_j) |
| 490 |
> |
|
| 491 |
> |
if ( is_DP_i .and. is_DP_j ) then |
| 492 |
> |
|
| 493 |
> |
call do_dipole_pair(i, j, d, r, pot, u_l, f, t, do_pot, do_stress) |
| 494 |
> |
|
| 495 |
> |
if (FF_uses_RF .and. SimUsesRF()) then |
| 496 |
> |
|
| 497 |
> |
call accumulate_rf(i, j, r, u_l) |
| 498 |
> |
call rf_correct_forces(i, j, d, r, u_l, f, do_stress) |
| 499 |
> |
|
| 500 |
> |
endif |
| 501 |
> |
|
| 502 |
|
endif |
| 408 |
– |
|
| 503 |
|
endif |
| 504 |
|
|
| 505 |
< |
call getElementProperty(atypes, me_i, "is_Sticky", is_Sticky_i) |
| 412 |
< |
call getElementProperty(atypes, me_j, "is_Sticky", is_Sticky_j) |
| 505 |
> |
if (FF_uses_Sticky .and. SimUsesSticky()) then |
| 506 |
|
|
| 507 |
< |
if ( is_Sticky_i .and. is_Sticky_j ) then |
| 508 |
< |
call do_sticky_pair(i, j, d, r, pot, u_l, f, t) |
| 507 |
> |
call getElementProperty(atypes, me_i, "is_Sticky", is_Sticky_i) |
| 508 |
> |
call getElementProperty(atypes, me_j, "is_Sticky", is_Sticky_j) |
| 509 |
> |
|
| 510 |
> |
if ( is_Sticky_i .and. is_Sticky_j ) then |
| 511 |
> |
call do_sticky_pair(i, j, d, r, rijsq, A, pot, f, t, & |
| 512 |
> |
do_pot, do_stress) |
| 513 |
> |
endif |
| 514 |
|
endif |
| 417 |
– |
|
| 515 |
|
|
| 516 |
|
end subroutine do_pair |
| 517 |
|
|
| 526 |
|
d(1:3) = q_i(1:3) - q_j(1:3) |
| 527 |
|
|
| 528 |
|
! Wrap back into periodic box if necessary |
| 529 |
< |
if ( isPBC() ) then |
| 530 |
< |
d(1:3) = d(1:3) - thisSim%box(1:3) * sign(1.0_dp,thisSim%box(1:3)) * & |
| 531 |
< |
int(abs(d(1:3)/thisSim%box(1:3) + 0.5_dp) |
| 529 |
> |
if ( SimUsesPBC() ) then |
| 530 |
> |
d(1:3) = d(1:3) - box(1:3) * sign(1.0_dp,box(1:3)) * & |
| 531 |
> |
int(abs(d(1:3)/box(1:3) + 0.5_dp)) |
| 532 |
|
endif |
| 533 |
|
|
| 534 |
|
r_sq = dot_product(d,d) |
| 535 |
|
|
| 536 |
|
end subroutine get_interatomic_vector |
| 440 |
– |
|
| 441 |
– |
subroutine zero_module_variables() |
| 537 |
|
|
| 538 |
< |
#ifndef IS_MPI |
| 538 |
> |
subroutine check_initialization(error) |
| 539 |
> |
integer, intent(out) :: error |
| 540 |
> |
|
| 541 |
> |
error = 0 |
| 542 |
> |
! Make sure we are properly initialized. |
| 543 |
> |
if (.not. do_forces_initialized) then |
| 544 |
> |
write(default_error,*) "ERROR: do_Forces has not been initialized!" |
| 545 |
> |
error = -1 |
| 546 |
> |
return |
| 547 |
> |
endif |
| 548 |
|
|
| 549 |
< |
pe = 0.0E0_DP |
| 550 |
< |
tauTemp = 0.0_dp |
| 551 |
< |
fTemp = 0.0_dp |
| 552 |
< |
tTemp = 0.0_dp |
| 553 |
< |
#else |
| 554 |
< |
qRow = 0.0_dp |
| 555 |
< |
qCol = 0.0_dp |
| 549 |
> |
#ifdef IS_MPI |
| 550 |
> |
if (.not. isMPISimSet()) then |
| 551 |
> |
write(default_error,*) "ERROR: mpiSimulation has not been initialized!" |
| 552 |
> |
error = -1 |
| 553 |
> |
return |
| 554 |
> |
endif |
| 555 |
> |
#endif |
| 556 |
|
|
| 557 |
< |
muRow = 0.0_dp |
| 558 |
< |
muCol = 0.0_dp |
| 557 |
> |
return |
| 558 |
> |
end subroutine check_initialization |
| 559 |
> |
|
| 560 |
> |
|
| 561 |
> |
subroutine zero_work_arrays() |
| 562 |
|
|
| 563 |
< |
u_lRow = 0.0_dp |
| 564 |
< |
u_lCol = 0.0_dp |
| 563 |
> |
#ifdef IS_MPI |
| 564 |
> |
|
| 565 |
> |
q_Row = 0.0_dp |
| 566 |
> |
q_Col = 0.0_dp |
| 567 |
|
|
| 568 |
< |
ARow = 0.0_dp |
| 569 |
< |
ACol = 0.0_dp |
| 568 |
> |
u_l_Row = 0.0_dp |
| 569 |
> |
u_l_Col = 0.0_dp |
| 570 |
|
|
| 571 |
< |
fRow = 0.0_dp |
| 572 |
< |
fCol = 0.0_dp |
| 571 |
> |
A_Row = 0.0_dp |
| 572 |
> |
A_Col = 0.0_dp |
| 573 |
|
|
| 574 |
< |
|
| 575 |
< |
tRow = 0.0_dp |
| 576 |
< |
tCol = 0.0_dp |
| 574 |
> |
f_Row = 0.0_dp |
| 575 |
> |
f_Col = 0.0_dp |
| 576 |
> |
f_Temp = 0.0_dp |
| 577 |
> |
|
| 578 |
> |
t_Row = 0.0_dp |
| 579 |
> |
t_Col = 0.0_dp |
| 580 |
> |
t_Temp = 0.0_dp |
| 581 |
|
|
| 582 |
< |
|
| 582 |
> |
pot_Row = 0.0_dp |
| 583 |
> |
pot_Col = 0.0_dp |
| 584 |
> |
pot_Temp = 0.0_dp |
| 585 |
|
|
| 586 |
< |
eRow = 0.0_dp |
| 587 |
< |
eCol = 0.0_dp |
| 588 |
< |
eTemp = 0.0_dp |
| 586 |
> |
rf_Row = 0.0_dp |
| 587 |
> |
rf_Col = 0.0_dp |
| 588 |
> |
rf_Temp = 0.0_dp |
| 589 |
> |
|
| 590 |
|
#endif |
| 591 |
|
|
| 592 |
< |
end subroutine zero_module_variables |
| 593 |
< |
|
| 594 |
< |
|
| 595 |
< |
!! Function to properly build neighbor lists in MPI using newtons 3rd law. |
| 596 |
< |
!! We don't want 2 processors doing the same i j pair twice. |
| 597 |
< |
!! Also checks to see if i and j are the same particle. |
| 598 |
< |
function checkExcludes(atom1,atom2) result(do_cycle) |
| 599 |
< |
!--------------- Arguments-------------------------- |
| 600 |
< |
! Index i |
| 601 |
< |
integer,intent(in) :: atom1 |
| 602 |
< |
! Index j |
| 603 |
< |
integer,intent(in), optional :: atom2 |
| 488 |
< |
! Result do_cycle |
| 489 |
< |
logical :: do_cycle |
| 490 |
< |
!--------------- Local variables-------------------- |
| 491 |
< |
integer :: tag_i |
| 492 |
< |
integer :: tag_j |
| 592 |
> |
rf = 0.0_dp |
| 593 |
> |
tau_Temp = 0.0_dp |
| 594 |
> |
virial_Temp = 0.0_dp |
| 595 |
> |
|
| 596 |
> |
end subroutine zero_work_arrays |
| 597 |
> |
|
| 598 |
> |
function skipThisPair(atom1, atom2) result(skip_it) |
| 599 |
> |
|
| 600 |
> |
integer, intent(in) :: atom1 |
| 601 |
> |
integer, intent(in), optional :: atom2 |
| 602 |
> |
logical :: skip_it |
| 603 |
> |
integer :: unique_id_1, unique_id_2 |
| 604 |
|
integer :: i |
| 494 |
– |
!--------------- END DECLARATIONS------------------ |
| 495 |
– |
do_cycle = .false. |
| 605 |
|
|
| 606 |
+ |
skip_it = .false. |
| 607 |
+ |
|
| 608 |
+ |
!! there are a number of reasons to skip a pair or a particle |
| 609 |
+ |
!! mostly we do this to exclude atoms who are involved in short |
| 610 |
+ |
!! range interactions (bonds, bends, torsions), but we also need |
| 611 |
+ |
!! to exclude some overcounted interactions that result from |
| 612 |
+ |
!! the parallel decomposition |
| 613 |
+ |
|
| 614 |
|
#ifdef IS_MPI |
| 615 |
< |
tag_i = tagRow(atom1) |
| 615 |
> |
!! in MPI, we have to look up the unique IDs for each atom |
| 616 |
> |
unique_id_1 = tagRow(atom1) |
| 617 |
|
#else |
| 618 |
< |
tag_i = tag(atom1) |
| 618 |
> |
!! in the normal loop, the atom numbers are unique |
| 619 |
> |
unique_id_1 = atom1 |
| 620 |
|
#endif |
| 621 |
< |
|
| 622 |
< |
!! Check global excludes first |
| 621 |
> |
|
| 622 |
> |
!! We were called with only one atom, so just check the global exclude |
| 623 |
> |
!! list for this atom |
| 624 |
|
if (.not. present(atom2)) then |
| 625 |
< |
do i = 1,nGlobalExcludes |
| 626 |
< |
if (excludeGlobal(i) == tag_i) then |
| 627 |
< |
do_cycle = .true. |
| 625 |
> |
do i = 1, nExcludes_global |
| 626 |
> |
if (excludesGlobal(i) == unique_id_1) then |
| 627 |
> |
skip_it = .true. |
| 628 |
|
return |
| 629 |
|
end if |
| 630 |
|
end do |
| 631 |
< |
return !! return after checking globals |
| 631 |
> |
return |
| 632 |
|
end if |
| 633 |
< |
|
| 634 |
< |
!! we return if j not present here. |
| 635 |
< |
tag_j = tagColumn(j) |
| 636 |
< |
|
| 637 |
< |
|
| 638 |
< |
|
| 639 |
< |
if (tag_i == tag_j) then |
| 640 |
< |
do_cycle = .true. |
| 633 |
> |
|
| 634 |
> |
#ifdef IS_MPI |
| 635 |
> |
unique_id_2 = tagColumn(atom2) |
| 636 |
> |
#else |
| 637 |
> |
unique_id_2 = atom2 |
| 638 |
> |
#endif |
| 639 |
> |
|
| 640 |
> |
#ifdef IS_MPI |
| 641 |
> |
!! this situation should only arise in MPI simulations |
| 642 |
> |
if (unique_id_1 == unique_id_2) then |
| 643 |
> |
skip_it = .true. |
| 644 |
|
return |
| 645 |
|
end if |
| 646 |
< |
|
| 647 |
< |
if (tag_i < tag_j) then |
| 648 |
< |
if (mod(tag_i + tag_j,2) == 0) do_cycle = .true. |
| 646 |
> |
|
| 647 |
> |
!! this prevents us from doing the pair on multiple processors |
| 648 |
> |
if (unique_id_1 < unique_id_2) then |
| 649 |
> |
if (mod(unique_id_1 + unique_id_2,2) == 0) skip_it = .true. |
| 650 |
|
return |
| 651 |
|
else |
| 652 |
< |
if (mod(tag_i + tag_j,2) == 1) do_cycle = .true. |
| 652 |
> |
if (mod(unique_id_1 + unique_id_2,2) == 1) skip_it = .true. |
| 653 |
|
endif |
| 654 |
+ |
#endif |
| 655 |
|
|
| 656 |
< |
|
| 657 |
< |
|
| 658 |
< |
do i = 1, nLocalExcludes |
| 659 |
< |
if (tag_i = excludes(1,i) .and. excludes(2,i) < 0) then |
| 660 |
< |
do_cycle = .true. |
| 656 |
> |
!! the rest of these situations can happen in all simulations: |
| 657 |
> |
do i = 1, nExcludes_global |
| 658 |
> |
if ((excludesGlobal(i) == unique_id_1) .or. & |
| 659 |
> |
(excludesGlobal(i) == unique_id_2)) then |
| 660 |
> |
skip_it = .true. |
| 661 |
|
return |
| 662 |
< |
end if |
| 662 |
> |
endif |
| 663 |
> |
enddo |
| 664 |
> |
|
| 665 |
> |
do i = 1, nExcludes_local |
| 666 |
> |
if (excludesLocal(1,i) == unique_id_1) then |
| 667 |
> |
if (excludesLocal(2,i) == unique_id_2) then |
| 668 |
> |
skip_it = .true. |
| 669 |
> |
return |
| 670 |
> |
endif |
| 671 |
> |
else |
| 672 |
> |
if (excludesLocal(1,i) == unique_id_2) then |
| 673 |
> |
if (excludesLocal(2,i) == unique_id_1) then |
| 674 |
> |
skip_it = .true. |
| 675 |
> |
return |
| 676 |
> |
endif |
| 677 |
> |
endif |
| 678 |
> |
endif |
| 679 |
|
end do |
| 680 |
< |
|
| 680 |
> |
|
| 681 |
> |
return |
| 682 |
> |
end function skipThisPair |
| 683 |
|
|
| 684 |
< |
end function checkExcludes |
| 685 |
< |
|
| 686 |
< |
|
| 684 |
> |
function FF_UsesDirectionalAtoms() result(doesit) |
| 685 |
> |
logical :: doesit |
| 686 |
> |
doesit = FF_uses_dipoles .or. FF_uses_sticky .or. & |
| 687 |
> |
FF_uses_GB .or. FF_uses_RF |
| 688 |
> |
end function FF_UsesDirectionalAtoms |
| 689 |
> |
|
| 690 |
> |
function FF_RequiresPrepairCalc() result(doesit) |
| 691 |
> |
logical :: doesit |
| 692 |
> |
doesit = FF_uses_EAM |
| 693 |
> |
end function FF_RequiresPrepairCalc |
| 694 |
> |
|
| 695 |
> |
function FF_RequiresPostpairCalc() result(doesit) |
| 696 |
> |
logical :: doesit |
| 697 |
> |
doesit = FF_uses_RF |
| 698 |
> |
end function FF_RequiresPostpairCalc |
| 699 |
> |
|
| 700 |
|
end module do_Forces |
