--- trunk/OOPSE-2.0/src/UseTheForce/doForces.F90 2005/07/28 22:12:45 2266 +++ trunk/OOPSE-2.0/src/UseTheForce/doForces.F90 2005/07/29 17:34:06 2267 @@ -45,7 +45,7 @@ !! @author Charles F. Vardeman II !! @author Matthew Meineke -!! @version $Id: doForces.F90,v 1.24 2005-07-28 22:12:45 chuckv Exp $, $Date: 2005-07-28 22:12:45 $, $Name: not supported by cvs2svn $, $Revision: 1.24 $ +!! @version $Id: doForces.F90,v 1.25 2005-07-29 17:34:06 tim Exp $, $Date: 2005-07-29 17:34:06 $, $Name: not supported by cvs2svn $, $Revision: 1.25 $ module doForces @@ -155,7 +155,7 @@ contains integer :: j integer :: ihash real(kind=dp) :: myRcut -! Test Types + !! Test Types logical :: i_is_LJ logical :: i_is_Elect logical :: i_is_Sticky @@ -247,6 +247,8 @@ contains end do end do + + haveInteractionMap = .true. end subroutine createInteractionMap ! Query each potential and return the cutoff for that potential. We build the neighbor list based on the largest cutoff value for that atype. Each potential can decide whether to calculate the force for that atype based upon it's own cutoff. @@ -274,7 +276,7 @@ contains nAtypes = getSize(atypes) -! If we pass a default rcut, set all atypes to that cutoff distance + !! If we pass a default rcut, set all atypes to that cutoff distance if(present(defaultRList)) then InteractionMap(:,:)%rList = defaultRList InteractionMap(:,:)%rListSq = defaultRList*defaultRList @@ -287,27 +289,27 @@ contains iMap = InteractionMap(map_i, map_j)%InteractionHash if ( iand(iMap, LJ_PAIR).ne.0 ) then - ! thisRCut = getLJCutOff(map_i,map_j) + ! thisRCut = getLJCutOff(map_i,map_j) if (thisRcut > actualCutoff) actualCutoff = thisRcut endif if ( iand(iMap, ELECTROSTATIC_PAIR).ne.0 ) then - ! thisRCut = getElectrostaticCutOff(map_i,map_j) + ! thisRCut = getElectrostaticCutOff(map_i,map_j) if (thisRcut > actualCutoff) actualCutoff = thisRcut endif if ( iand(iMap, STICKY_PAIR).ne.0 ) then -! thisRCut = getStickyCutOff(map_i,map_j) + ! thisRCut = getStickyCutOff(map_i,map_j) if (thisRcut > actualCutoff) actualCutoff = thisRcut endif if ( iand(iMap, STICKYPOWER_PAIR).ne.0 ) then -! thisRCut = getStickyPowerCutOff(map_i,map_j) + ! thisRCut = getStickyPowerCutOff(map_i,map_j) if (thisRcut > actualCutoff) actualCutoff = thisRcut endif if ( iand(iMap, GAYBERNE_PAIR).ne.0 ) then -! thisRCut = getGayberneCutOff(map_i,map_j) + ! thisRCut = getGayberneCutOff(map_i,map_j) if (thisRcut > actualCutoff) actualCutoff = thisRcut endif @@ -334,7 +336,7 @@ contains InteractionMap(map_i, map_j)%rListSq = actualCutoff * actualCutoff end do end do - haveRlist = .true. + haveRlist = .true. end subroutine createRcuts @@ -736,6 +738,12 @@ contains iend = nGroups - 1 #endif outer: do i = istart, iend + +#ifdef IS_MPI + me_i = atid_row(i) +#else + me_i = atid(i) +#endif if (update_nlist) point(i) = nlist + 1 @@ -743,11 +751,9 @@ contains if (update_nlist) then #ifdef IS_MPI - me_i = atid_row(i) jstart = 1 jend = nGroupsInCol #else - me_i = atid(i) jstart = i+1 jend = nGroups #endif