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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 1.3 2003-03-24 18:33:51 mmeineke Exp $, $Date: 2003-03-24 18:33:51 $, $Name: not supported by cvs2svn $, $Revision: 1.3 $ |
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!! @version $Id: do_Forces.F90,v 1.5 2003-03-31 21:50:59 chuckv Exp $, $Date: 2003-03-31 21:50:59 $, $Name: not supported by cvs2svn $, $Revision: 1.5 $ |
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module do_Forces |
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use force_globals |
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nlocal = getNlocal() |
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natoms = nlocal |
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#endif |
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– |
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write(*,*) 'u_l', u_l(1,1), u_l(2,1), u_l(3,1) |
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– |
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call getRcut(rcut,rc2=rcutsq) |
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call getRlist(rlist,rlistsq) |
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#ifdef IS_MPI |
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!!distribute forces |
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< |
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< |
call scatter(f_Row,f,plan_row3d) |
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> |
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> |
f_temp = 0.0_dp |
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call scatter(f_Row,f_temp,plan_row3d) |
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do i = 1,nlocal |
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f(1:3,i) = f(1:3,i) + f_temp(1:3,i) |
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end do |
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f_temp = 0.0_dp |
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call scatter(f_Col,f_temp,plan_col3d) |
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do i = 1,nlocal |
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f(1:3,i) = f(1:3,i) + f_temp(1:3,i) |
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end do |
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if (FF_UsesDirectionalAtoms() .and. SimUsesDirectionalAtoms()) then |
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call scatter(t_Row,t,plan_row3d) |
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t_temp = 0.0_dp |
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call scatter(t_Row,t_temp,plan_row3d) |
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do i = 1,nlocal |
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t(1:3,i) = t(1:3,i) + t_temp(1:3,i) |
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end do |
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t_temp = 0.0_dp |
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call scatter(t_Col,t_temp,plan_col3d) |
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do i = 1,nlocal |
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#ifdef IS_MPI |
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if (do_pot) then |
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write(*,*) "Fortran is on pot:, pot, pot_local ", pot,pot_local |
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pot = pot_local |
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!! we assume the c code will do the allreduce to get the total potential |
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!! we could do it right here if we needed to... |
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d(1:3) = d(1:3) - box(1:3) * sign(1.0_dp,d(1:3)) * & |
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int(abs(d(1:3)/box(1:3)) + 0.5_dp) |
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! write(*,'(a11,3es12.3)') 'wrapped to ', d(1), d(2), d(3) |
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endif |
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r_sq = dot_product(d,d) |
