--- trunk/OOPSE-3.0/src/UseTheForce/doForces.F90 2005/08/17 15:26:42 2274 +++ trunk/OOPSE-3.0/src/UseTheForce/doForces.F90 2005/08/26 16:36:16 2275 @@ -45,7 +45,7 @@ !! @author Charles F. Vardeman II !! @author Matthew Meineke -!! @version $Id: doForces.F90,v 1.30 2005-08-17 15:26:37 gezelter Exp $, $Date: 2005-08-17 15:26:37 $, $Name: not supported by cvs2svn $, $Revision: 1.30 $ +!! @version $Id: doForces.F90,v 1.31 2005-08-26 16:36:16 gezelter Exp $, $Date: 2005-08-26 16:36:16 $, $Name: not supported by cvs2svn $, $Revision: 1.31 $ module doForces @@ -152,7 +152,8 @@ contains logical :: j_is_GB logical :: j_is_EAM logical :: j_is_Shape - + real(kind=dp) :: myRcut + status = 0 if (.not. associated(atypes)) then @@ -237,8 +238,9 @@ contains haveInteractionHash = .true. end subroutine createInteractionHash - subroutine createGtypeCutoffMap() + subroutine createGtypeCutoffMap(stat) + integer, intent(out), optional :: stat logical :: i_is_LJ logical :: i_is_Elect logical :: i_is_Sticky @@ -247,8 +249,10 @@ contains logical :: i_is_EAM logical :: i_is_Shape - integer :: myStatus, nAtypes - real(kind=dp):: thisSigma, bigSigma + integer :: myStatus, nAtypes, i, j, istart, iend, jstart, jend + integer :: n_in_i + real(kind=dp):: thisSigma, bigSigma, thisRcut + real(kind=dp) :: biggestAtypeCutoff stat = 0 if (.not. haveInteractionHash) then @@ -284,11 +288,11 @@ contains thisRcut = getStickyCut(i) if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut endif - if (i_is_StickyPower) then + if (i_is_StickyP) then thisRcut = getStickyPowerCut(i) if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut endif - if (i_is_GayBerne) then + if (i_is_GB) then thisRcut = getGayBerneCut(i) if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut endif @@ -314,23 +318,24 @@ contains iend = nGroups #endif outer: do i = istart, iend - + n_in_i = groupStartRow(i+1) - groupStartRow(i) - + #ifdef IS_MPI - jstart = 1 - jend = nGroupsInCol + jstart = 1 + jend = nGroupsInCol #else - jstart = i+1 - jend = nGroups + jstart = i+1 + jend = nGroups #endif - - - - - - - + + + + + + + enddo outer + haveGtypeCutoffMap = .true. end subroutine createGtypeCutoffMap @@ -350,7 +355,7 @@ contains cutoffPolicy = cutPolicy call createGtypeCutoffMap() - end subroutine setDefaultCutoffs + end subroutine setCutoffPolicy subroutine setSimVariables()