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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 1.40 2003-12-19 20:36:35 mmeineke Exp $, $Date: 2003-12-19 20:36:35 $, $Name: not supported by cvs2svn $, $Revision: 1.40 $ |
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!! @version $Id: do_Forces.F90,v 1.41 2004-01-05 21:00:05 chuckv Exp $, $Date: 2004-01-05 21:00:05 $, $Name: not supported by cvs2svn $, $Revision: 1.41 $ |
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module do_Forces |
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use force_globals |
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logical :: is_EAM_i,is_EAM_j |
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logical :: is_Sticky_i, is_Sticky_j |
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integer :: me_i, me_j |
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< |
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> |
integer :: propPack_i |
| 725 |
> |
integer :: propPack_j |
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r = sqrt(rijsq) |
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#ifdef IS_MPI |
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me_j = atid(j) |
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#endif |
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+ |
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+ |
call getElementProperty(atypes, me_i, "propertyPack", propPack_i) |
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+ |
call getElementProperty(atypes, me_j, "propertyPack", propPack_j) |
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|
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! unpack the properties |
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if (iand(propPack_i, LJ_PROPERTY_MASK) .eq. LJ_PROPERTY_MASK) is_LJ_i = .true. |
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if (iand(propPack_i, DP_PROPERTY_MASK) .eq. DP_PROPERTY_MASK) is_DP_i = .true. |
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if (iand(propPack_i, STICKY_PROPERTY_MASK) .eq. STICKY_PROPERTY_MASK) is_Sticky_i = .true. |
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if (iand(propPack_i, GB_PROPERTY_MASK) .eq. GB_PROPERTY_MASK) is_GB_i = .true. |
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if (iand(propPack_i, EAM_PROPERTY_MASK) .eq. EAM_PROPERTY_MASK) is_EAM_i = .true. |
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|
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if (iand(propPack_j, LJ_PROPERTY_MASK) .eq. LJ_PROPERTY_MASK) is_LJ_j = .true. |
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if (iand(propPack_j, DP_PROPERTY_MASK) .eq. DP_PROPERTY_MASK) is_DP_j = .true. |
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if (iand(propPack_j, STICKY_PROPERTY_MASK) .eq. STICKY_PROPERTY_MASK) is_Sticky_j = .true. |
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if (iand(propPack_j, GB_PROPERTY_MASK) .eq. GB_PROPERTY_MASK) is_GB_j = .true. |
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if (iand(propPack_j, EAM_PROPERTY_MASK) .eq. EAM_PROPERTY_MASK) is_EAM_j = .true. |
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+ |
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if (FF_uses_LJ .and. SimUsesLJ()) then |
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call getElementProperty(atypes, me_i, "is_LJ", is_LJ_i) |
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call getElementProperty(atypes, me_j, "is_LJ", is_LJ_j) |
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if ( is_LJ_i .and. is_LJ_j ) & |
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call do_lj_pair(i, j, d, r, rijsq, pot, f, do_pot, do_stress) |
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endif |
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if (FF_uses_dipoles .and. SimUsesDipoles()) then |
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call getElementProperty(atypes, me_i, "is_DP", is_DP_i) |
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call getElementProperty(atypes, me_j, "is_DP", is_DP_j) |
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if ( is_DP_i .and. is_DP_j ) then |
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call do_dipole_pair(i, j, d, r, rijsq, pot, u_l, f, t, & |
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if (FF_uses_Sticky .and. SimUsesSticky()) then |
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call getElementProperty(atypes, me_i, "is_Sticky", is_Sticky_i) |
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call getElementProperty(atypes, me_j, "is_Sticky", is_Sticky_j) |
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|
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if ( is_Sticky_i .and. is_Sticky_j ) then |
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call do_sticky_pair(i, j, d, r, rijsq, A, pot, f, t, & |
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do_pot, do_stress) |
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if (FF_uses_GB .and. SimUsesGB()) then |
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– |
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– |
|
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– |
call getElementProperty(atypes, me_i, "is_GB", is_GB_i) |
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– |
call getElementProperty(atypes, me_j, "is_GB", is_GB_j) |
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if ( is_GB_i .and. is_GB_j ) then |
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call do_gb_pair(i, j, d, r, rijsq, u_l, pot, f, t, & |
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do_pot, do_stress) |
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endif |
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+ |
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endif |
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if (FF_uses_EAM .and. SimUsesEAM()) then |
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call getElementProperty(atypes, me_i, "is_EAM", is_EAM_i) |
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call getElementProperty(atypes, me_j, "is_EAM", is_EAM_j) |
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if ( is_EAM_i .and. is_EAM_j ) & |
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call do_eam_pair(i, j, d, r, rijsq, pot, f, do_pot, do_stress) |
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– |
endif |
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– |
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< |
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> |
endif |
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end subroutine do_pair |
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