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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 1.67 2004-06-01 18:42:58 gezelter Exp $, $Date: 2004-06-01 18:42:58 $, $Name: not supported by cvs2svn $, $Revision: 1.67 $ |
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!! @version $Id: do_Forces.F90,v 1.68 2004-06-01 21:45:22 gezelter Exp $, $Date: 2004-06-01 21:45:22 $, $Name: not supported by cvs2svn $, $Revision: 1.68 $ |
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module do_Forces |
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use force_globals |
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nAtomsInCol = getNatomsInCol(plan_atom_col) |
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nGroupsInRow = getNgroupsInRow(plan_group_row) |
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nGroupsInCol = getNgroupsInCol(plan_group_col) |
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write(*,*) nAtomsInRow, nAtomsInCol, nGroupsInRow, nGroupsInCol |
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write(*,*) pot_local |
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#else |
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natoms = nlocal |
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#endif |
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q(:,atom2), d_atm, ratmsq) |
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#endif |
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endif |
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– |
#ifdef IS_MPI |
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write(*,'(a20,2i8,es12.3,2i8)') 'atom1, atom2, pot = ', atom1, atom2, ratmsq, AtomRowToGlobal(atom1), AtomColToGlobal(atom2) |
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#endif |
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if (loop .eq. PREPAIR_LOOP) then |
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#ifdef IS_MPI |
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call do_pair(atom1, atom2, ratmsq, d_atm, sw, & |
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do_pot, & |
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u_l, A, f, t, pot_local, vpair, fpair) |
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write(*,'(a20,2i11,2es12.3)') 'atom1, atom2, pot = ', atom1, atom2, pot_local, vpair |
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#else |
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call do_pair(atom1, atom2, ratmsq, d_atm, sw, & |
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do_pot, & |
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fpair(1:3) = 0.0d0 |
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#ifdef IS_MPI |
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if (AtomRowToGlobal(i) .eq. AtomColToGlobal(j)) then |
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write(0,*) 'do_pair is doing', i , j, AtomRowToGlobal(i), AtomColToGlobal(j) |
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endif |
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me_i = atid_row(i) |
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me_j = atid_col(j) |
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#else |
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if (FF_uses_LJ .and. SIM_uses_LJ) then |
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if ( PropertyMap(me_i)%is_LJ .and. PropertyMap(me_j)%is_LJ ) then |
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!write(*,*) 'calling lj with' |
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!write(*,*) i, j, r, rijsq |
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!write(*,'(3es12.3)') d(1), d(2), d(3) |
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!write(*,'(3es12.3)') sw, vpair, pot |
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!write(*,*) |
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call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot) |
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endif |
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endif |
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#ifdef IS_MPI |
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if (AtomRowToGlobal(i) .eq. AtomColToGlobal(j)) then |
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write(0,*) 'do_prepair is doing', i , j, AtomRowToGlobal(i), AtomColToGlobal(j) |
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endif |
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me_i = atid_row(i) |
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me_j = atid_col(j) |
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#else |
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#ifdef IS_MPI |
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me_i = atid_row(i) |
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me_j = atid_col(j) |
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#else |
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me_i = atid(i) |
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me_j = atid(j) |
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me_j = atid(j) |
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#endif |
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if (FF_uses_EAM .and. SIM_uses_EAM) then |
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tau_Temp(8) = tau_Temp(8) - dpair(3) * fpair(2) |
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tau_Temp(9) = tau_Temp(9) - dpair(3) * fpair(3) |
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!write(*,'(6es12.3)') fpair(1:3), tau_Temp(1), tau_Temp(5), tau_temp(9) |
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virial_Temp = virial_Temp + & |
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(tau_Temp(1) + tau_Temp(5) + tau_Temp(9)) |
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