--- trunk/OOPSE-3.0/src/UseTheForce/doForces.F90 2005/09/01 22:56:20 2281 +++ trunk/OOPSE-3.0/src/UseTheForce/doForces.F90 2005/09/06 17:32:42 2282 @@ -45,7 +45,7 @@ !! @author Charles F. Vardeman II !! @author Matthew Meineke -!! @version $Id: doForces.F90,v 1.35 2005-09-01 22:56:20 gezelter Exp $, $Date: 2005-09-01 22:56:20 $, $Name: not supported by cvs2svn $, $Revision: 1.35 $ +!! @version $Id: doForces.F90,v 1.36 2005-09-06 17:32:42 chuckv Exp $, $Date: 2005-09-06 17:32:42 $, $Name: not supported by cvs2svn $, $Revision: 1.36 $ module doForces @@ -330,7 +330,11 @@ contains #endif !! allocate the groupToGtype and gtypeMaxCutoff here. - + if(.not.allocated(groupToGtype)) then + allocate(groupToGtype(iend)) + allocate(groupMaxCutoff(iend)) + allocate(gtypeMaxCutoff(iend)) + 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 !! create gtypes at this point. @@ -369,7 +373,7 @@ contains enddo !! allocate the gtypeCutoffMap here. - + allocate(gtypeCutoffMap(nGroupTypes,nGroupTypes)) !! then we do a double loop over all the group TYPES to find the cutoff !! map between groups of two types @@ -395,6 +399,7 @@ contains enddo haveGtypeCutoffMap = .true. + end subroutine createGtypeCutoffMap subroutine setDefaultCutoffs(defRcut, defRsw, defRlist, cutPolicy) @@ -460,11 +465,11 @@ contains call setSimVariables() endif - if (.not. haveRlist) then - write(default_error, *) 'rList has not been set in doForces!' - error = -1 - return - endif + ! if (.not. haveRlist) then + ! write(default_error, *) 'rList has not been set in doForces!' + ! error = -1 + ! return + ! endif if (.not. haveNeighborList) then write(default_error, *) 'neighbor list has not been initialized in doForces!'