--- trunk/OOPSE-2.0/src/UseTheForce/doForces.F90 2005/09/15 00:13:15 2295 +++ trunk/OOPSE-2.0/src/UseTheForce/doForces.F90 2005/09/15 02:48:43 2298 @@ -45,7 +45,7 @@ !! @author Charles F. Vardeman II !! @author Matthew Meineke -!! @version $Id: doForces.F90,v 1.42 2005-09-15 00:13:14 chrisfen Exp $, $Date: 2005-09-15 00:13:14 $, $Name: not supported by cvs2svn $, $Revision: 1.42 $ +!! @version $Id: doForces.F90,v 1.43 2005-09-15 02:48:43 chuckv Exp $, $Date: 2005-09-15 02:48:43 $, $Name: not supported by cvs2svn $, $Revision: 1.43 $ module doForces @@ -280,7 +280,8 @@ contains nGroupsInRow = getNgroupsInRow(plan_group_row) #endif nAtypes = getSize(atypes) - +! Set all of the initial cutoffs to zero. + atypeMaxCutoff = 0.0_dp do i = 1, nAtypes if (SimHasAtype(i)) then call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ) @@ -291,7 +292,7 @@ contains call getElementProperty(atypes, i, "is_EAM", i_is_EAM) call getElementProperty(atypes, i, "is_Shape", i_is_Shape) - atypeMaxCutoff(i) = 0.0_dp + if (i_is_LJ) then thisRcut = getSigma(i) * 2.5_dp if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut @@ -341,6 +342,8 @@ contains allocate(groupToGtype(iend)) allocate(groupMaxCutoff(iend)) allocate(gtypeMaxCutoff(iend)) + groupMaxCutoff = 0.0_dp + gtypeMaxCutoff = 0.0_dp endif !! first we do a single loop over the cutoff groups to find the !! largest cutoff for any atypes present in this group. We also