--- trunk/OOPSE/libmdtools/do_Forces.F90 2003/03/21 22:11:50 388 +++ trunk/OOPSE/libmdtools/do_Forces.F90 2003/03/24 18:33:51 393 @@ -4,7 +4,7 @@ !! @author Charles F. Vardeman II !! @author Matthew Meineke -!! @version $Id: do_Forces.F90,v 1.2 2003-03-21 22:11:50 chuckv Exp $, $Date: 2003-03-21 22:11:50 $, $Name: not supported by cvs2svn $, $Revision: 1.2 $ +!! @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 $ module do_Forces use force_globals @@ -197,6 +197,9 @@ contains natoms = nlocal #endif + write(*,*) 'u_l', u_l(1,1), u_l(2,1), u_l(3,1) + + call getRcut(rcut,rc2=rcutsq) call getRlist(rlist,rlistsq) @@ -578,10 +581,12 @@ contains d_old = d ! Wrap back into periodic box if necessary if ( SimUsesPBC() ) then - + d(1:3) = d(1:3) - box(1:3) * sign(1.0_dp,d(1:3)) * & int(abs(d(1:3)/box(1:3)) + 0.5_dp) +! write(*,'(a11,3es12.3)') 'wrapped to ', d(1), d(2), d(3) + endif r_sq = dot_product(d,d)